Molecule Editor

Molecule ID: FYI-1014967 Edit

Molecule Structure InChIKey: WLBZWXXGSOLJBA-HOCLYGCPSA-N

Molecule Structure SMILES String: NCCCC[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1014967
FYIcenter.com

 28 29  0  0  1  0  0  0  0  0999 V2000
   13.3368    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   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
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0406    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    2.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2774    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7100    5.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7732    6.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4039    5.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9713    4.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9080    3.4924    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
   10.9119    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
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   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
    7.2746    4.2000    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
    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
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  2  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  1  0  0  0
 21 27  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 20  1  0  0  0  0
 28 27  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014967-3D
FYIcenter.com

 55 56  0     1  0  0  0  0  0999 V2000
    3.2554   -2.7378   -2.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4069    0.4283    2.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -1.9427   -0.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538   -3.6860   -0.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422   -1.6191    0.6725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082   -0.1076   -2.5073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -1.7398    1.7517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105    0.0856    3.2385 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596    3.9564    1.6990 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331   -0.4946   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580    0.9177    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -1.3666   -0.4200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9263    0.9356    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3994    0.6750   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6649   -0.2301    1.9177 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5735    1.7812    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118    1.2123   -1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    0.7056   -2.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900   -0.1324   -1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -0.4537    2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    3.1682    1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970   -2.1674    1.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -1.8884    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -2.7212   -0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066    2.0838   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598    1.0281   -3.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447    2.4152   -1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744    1.8943   -2.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946   -0.9927    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258   -0.4134   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    0.8498    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    1.4156   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799   -0.8925   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0067    1.1210    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4831    1.8626    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2111    1.8850   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703    1.2618    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384   -1.6787    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4040   -0.6131   -3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073   -1.6532    2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -3.2456    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441    2.5010    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -2.4049    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038    0.6225   -4.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123   -0.7239    3.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2115    0.2622    3.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    3.0859   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    2.1639   -3.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0641    4.8899    1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577    4.0803    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927   -3.6075   -2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 55  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  5 39  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 43  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  7 47  1  0  0  0  0
  8 15  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 21  1  0  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 24  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 26  2  0  0  0  0
 19 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
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 25 27  1  0  0  0  0
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 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
$$$$