Molecule FYI-1014933

A

Molecule Summary:

ID: FYI-1014933
Names:
InChIKey: XVWDJUROVRQKAE-KKUMJFAQSA-N
SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)O

Received at FYIcenter.com on: 2025-06-10

Molecule ID: FYI-1014933 Edit

Molecule Structure InChIKey: XVWDJUROVRQKAE-KKUMJFAQSA-N

Molecule Structure SMILES String: NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1014933
FYIcenter.com

 27 27  0  0  1  0  0  0  0  0999 V2000
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    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
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3 27  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  1  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17  9  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  2  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014933-3D
FYIcenter.com

 55 55  0     1  0  0  0  0  0999 V2000
    0.8805    0.3962    1.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    4.7813    0.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    4.2291   -1.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104   -1.8325   -1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205   -3.9202    0.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    1.7981    0.1305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -1.1801    0.7440 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223   -2.2784   -0.9832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466   -4.0280   -0.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    2.4712    0.3566 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2366    1.8057   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955    0.2321    0.4562 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5363    0.3678    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    0.9480    1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    0.8067    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7401   -0.2485   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    0.7629    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912    3.8952   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973   -1.7024   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222   -2.1105   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -3.5406    0.3949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8257    1.6688   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3064   -0.3142    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -4.4408   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0171    1.4976   -1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4978   -0.4853   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531    0.4207   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    2.4890    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338    1.8060   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405    2.4133   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    0.3555   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169    0.3509    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -0.2649   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141    0.6117    2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    2.0249    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896    2.0516   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1950   -1.7597    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1814    2.5103   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409   -1.0273    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -5.4589    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -4.4837   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672   -1.7435   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960   -3.2236   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2935    2.2024   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1486   -1.3242    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851   -4.9879    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -3.4804    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061    5.6994    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7805    0.2873   -1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -4.5130   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  1  0  0  0  0
  2 53  1  0  0  0  0
  3 18  2  0  0  0  0
  4 20  2  0  0  0  0
  5 24  1  0  0  0  0
  5 55  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 36  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 39  1  0  0  0  0
  8 19  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 21  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 18  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
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 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
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 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
$$$$

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