Molecule FYI-1006503

A

Molecule Summary:

ID: FYI-1006503
Names:
InChIKey: CABVTRNMFUVUDM-VRHQGPGLSA-N
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n2cnc1c(N)ncnc12)[C@H](O)[C@@H]3OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)CC(=O)O

Received at FYIcenter.com on: 2023-12-29

Molecule ID: FYI-1006503 Edit

Molecule Structure InChIKey: CABVTRNMFUVUDM-VRHQGPGLSA-N

Molecule Structure SMILES String: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n2cnc1c(N)ncnc12)[C@H](O)[C@@H]3OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)CC(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006503
FYIcenter.com

 58 60  0  0  1  0  0  0  0  0999 V2000
   18.6991    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0991    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8240    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0364    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.7364    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3364    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2488    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4613    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.8613    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1612    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4613    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6737    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6737    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5411    6.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9737    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1507    8.8870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7507    8.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3181   10.2185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4507   11.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5971   12.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4645   13.2566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8761   13.0032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0087   12.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8624   10.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5834   10.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3737    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1966    8.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8064    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1378    5.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4289    4.6208    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.7983    4.9120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7200    3.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0595    4.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  6  8  1  1  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 10 12  1  6  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  1  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 21  1  0  0  0  0
 27 18  1  0  0  0  0
 28 17  1  0  0  0  0
 28 29  1  6  0  0  0
 30 28  1  0  0  0  0
 30 15  1  0  0  0  0
 30 31  1  6  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 32  1  0  0  0  0
 35 32  1  0  0  0  0
 36  2  1  0  0  0  0
 36 37  1  6  0  0  0
 38 36  1  0  0  0  0
 39 38  2  0  0  0  0
 40 38  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  2  0  0  0  0
 45 43  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  2  0  0  0  0
 51 49  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 52 54  1  6  0  0  0
 55 52  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  2  0  0  0  0
 58 56  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006503-3D
FYIcenter.com

102104  0  0  1  0  0  0  0  0999 V2000
   -4.7967   11.1777    5.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105    9.7656    5.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927    8.7392    4.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1245    9.6417    6.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485    8.4364    7.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308    7.6278    8.7400 P   0  0  3  0  0  0  0  0  0  0  0  0
   -5.4558    8.0201    8.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    6.1813    8.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412    7.3107   10.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876    6.7183   11.3178 P   0  0  3  0  0  0  0  0  0  0  0  0
   -4.4596    8.1508   11.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7733    5.7526   10.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0341    6.1259   12.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3347    6.5419   12.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2684    6.0074   13.2119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5501    6.2095   12.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4224    5.1116   12.7626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7907    4.3765   11.5393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0669    4.1528   10.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7964    3.5951    9.4465 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0390    3.4166   10.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2726    2.9652    9.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4643    2.6799    8.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3294    2.8758   10.3091 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1555    3.2187   11.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0540    3.7308   12.1995 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0351    3.8178   11.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6661    4.2999   13.8090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8959    4.8762   15.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1024    4.5090   13.3987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9032    3.6004   14.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9958    2.3215   13.7312 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8777    1.2860   13.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5461    2.3092   15.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0883    1.0426   13.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6707    9.7673    5.9979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0085   10.7445    6.9901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6304    9.9712    4.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5984    9.2201    3.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5043   11.0625    4.7788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4388   11.2849    3.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3256   12.5361    3.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2005   12.7052    2.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8137   13.2991    1.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4503   12.1204    2.6352 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3910   12.1079    1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1987   10.9235    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4240    9.3358    1.4494 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2769    8.2439    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7280    8.5823   -0.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9313    6.8895    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9503    6.6334   -0.8885 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.0097    7.7384   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2483    6.5890   -2.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6031    5.2417   -0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4388    5.0032    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5823    5.7849    1.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0296    3.7853    0.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   11.2340    4.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257   11.9596    5.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4386   11.4286    4.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212    8.6862    4.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560    9.0260    3.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599    7.7398    4.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5804   10.1514    7.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532   10.2507    6.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    6.2610    7.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770    5.0038    9.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6260    6.1442   11.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676    7.6248   12.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2605    6.5807   14.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3549    5.5419   13.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0267    4.4201   10.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7378    3.0690    7.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4182    2.8922    7.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0145    3.0671   12.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0979    3.2993   13.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3222    4.4168   15.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9823    4.1314   12.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9391    1.7657   15.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7267    0.2473   13.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9617    8.7906    6.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8486   11.6195    6.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7802   11.3599    5.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0673   10.4027    3.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8420   11.3682    2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7278   13.4453    3.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9627   12.4706    4.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6506   11.5025    3.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2934   13.0437    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4004   12.0914    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1982   10.9530    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9375   10.9882   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3975    6.8168    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1260    6.1454    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5559    8.7090   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5942    7.8480   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6980    7.5330   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6809    7.3865   -2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8225    4.4708   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2457    5.0801   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8345    3.2537   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 36  1  0  0  0  0
  3 62  1  0  0  0  0
  3 63  1  0  0  0  0
  3 64  1  0  0  0  0
  4  5  1  0  0  0  0
  4 65  1  0  0  0  0
  4 66  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 67  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 68  1  0  0  0  0
 13 14  1  0  0  0  0
 14 69  1  0  0  0  0
 14 70  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 14  1  0  0  0  0
 15 71  1  1  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 72  1  1  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 73  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 74  1  0  0  0  0
 23 75  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 76  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 77  1  6  0  0  0
 29 78  1  0  0  0  0
 30 31  1  0  0  0  0
 30 79  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 80  1  0  0  0  0
 35 81  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 82  1  1  0  0  0
 37 83  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 84  1  0  0  0  0
 41 42  1  0  0  0  0
 41 85  1  0  0  0  0
 41 86  1  0  0  0  0
 42 43  1  0  0  0  0
 42 87  1  0  0  0  0
 42 88  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 89  1  0  0  0  0
 46 47  1  0  0  0  0
 46 90  1  0  0  0  0
 46 91  1  0  0  0  0
 47 48  1  0  0  0  0
 47 92  1  0  0  0  0
 47 93  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 94  1  0  0  0  0
 51 95  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  6  0  0  0
 52 55  1  0  0  0  0
 53 96  1  0  0  0  0
 53 97  1  0  0  0  0
 53 98  1  0  0  0  0
 54 99  1  0  0  0  0
 55 56  1  0  0  0  0
 55100  1  0  0  0  0
 55101  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58102  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-10, 1710👍, 0💬