Molecule FYI-1005439

A

Molecule Summary:

ID: FYI-1005439
Names:
InChIKey: HJSDVHQHZYTQEH-NHKHRBQYSA-N
SMILES: CCC[C@@H]3C(=O)N([C@@H](Cc2ccc1ccccc1c2)C(=O)NC)CCN3C(=O)[C@H](Cc4ccc(F)cc4)NC(C)=O

Received at FYIcenter.com on: 2023-10-29

Molecule ID: FYI-1005439 Edit

Molecule Structure InChIKey: HJSDVHQHZYTQEH-NHKHRBQYSA-N

Molecule Structure SMILES String: CCC[C@@H]3C(=O)N([C@@H](Cc2ccc1ccccc1c2)C(=O)NC)CCN3C(=O)[C@H](Cc4ccc(F)cc4)NC(C)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005439
FYIcenter.com

 41 44  0  0  1  0  0  0  0  0999 V2000
    7.2745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   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
    4.8497    1.4000    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
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   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  3  1  1  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17  4  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  2  0  0  0  0
 28 22  1  0  0  0  0
 20 29  1  1  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 30 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 10 37  1  0  0  0  0
 10 33  2  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
 34 38  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005439-3D
FYIcenter.com

 78 81  0  0  1  0  0  0  0  0999 V2000
    3.0512    1.9341   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141    2.5927   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571    3.0268    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637    2.0033    1.0164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2239    2.7360    1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610    3.9527    1.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931    1.8595    2.4001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    2.3336    2.9566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0824    3.7288    2.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199    3.8442    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789    4.4199    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866    4.3454   -1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1318    3.6625   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752    3.4293   -3.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4701    2.6625   -3.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3605    2.1648   -2.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1622    2.4356   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0331    3.1558   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7479    3.3157    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6518    1.2301    2.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761    0.1972    2.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555    1.4946    3.4337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0203    0.6313    3.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909    0.7185    3.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    0.0757    2.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879    1.0998    1.9910 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    1.5227    2.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    2.3876    2.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1099    0.8320    4.0305 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4896    1.8844    5.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8070    2.6450    5.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9058    3.8811    4.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    4.6558    4.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1331    4.2104    5.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316    4.9699    5.3631 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    2.9904    5.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.2095    5.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957   -0.2343    3.8259 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -1.2694    4.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   -2.3683    4.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -1.3260    5.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776    1.9613   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424    0.8832   -0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    2.4620    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    1.9768   -1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674    3.5221   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    3.6059   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466    3.7648    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714    1.3576    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544    2.4092    4.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3674    4.5215    2.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530    3.9808    3.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    4.9064    0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906    4.7718   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6887    3.8069   -3.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6142    2.4369   -4.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1972    1.5451   -2.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8587    2.0287   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4659    2.9524    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9712    2.3297    3.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9038   -0.1027    2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8948    1.2555    3.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1767    0.1196    4.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -0.0552    3.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    1.1118    4.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782   -0.4939    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -0.6439    3.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    0.3584    4.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    2.6401    5.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    1.4012    6.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    4.2651    3.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252    5.6217    3.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    2.6742    6.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.2830    6.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557   -0.1343    3.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066   -2.2904    3.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691   -3.3332    4.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458   -2.3404    5.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2  3  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
  3  4  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  4 49  1  6  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 50  1  1  0  0  0
  9 10  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  2  0  0  0  0
 11 53  1  0  0  0  0
 12 13  1  0  0  0  0
 12 54  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 55  1  0  0  0  0
 15 16  1  0  0  0  0
 15 56  1  0  0  0  0
 16 17  2  0  0  0  0
 16 57  1  0  0  0  0
 17 18  1  0  0  0  0
 17 58  1  0  0  0  0
 18 19  1  0  0  0  0
 19 59  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 25  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 38  1  0  0  0  0
 29 30  1  0  0  0  0
 29 27  1  0  0  0  0
 29 68  1  1  0  0  0
 30 31  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  2  0  0  0  0
 32 33  2  0  0  0  0
 32 71  1  0  0  0  0
 33 34  1  0  0  0  0
 33 72  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 73  1  0  0  0  0
 37 74  1  0  0  0  0
 38 39  1  0  0  0  0
 38 75  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 40 78  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-09, 2525👍, 0💬