Molecule FYI-1015815

A

Molecule Summary:

ID: FYI-1015815
Names:
InChIKey: WZAUMJWYUXITCB-XKQJLSEDSA-N
SMILES: COCC(=O)N2CC[C@H](n1nnc(C(N)=O)c1C(N)=O)C[C@H]2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(N)=O

Received at FYIcenter.com on: 2025-10-15

Molecule ID: FYI-1015815 Edit

Molecule Structure InChIKey: WZAUMJWYUXITCB-XKQJLSEDSA-N

Molecule Structure SMILES String: COCC(=O)N2CC[C@H](n1nnc(C(N)=O)c1C(N)=O)C[C@H]2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(N)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1015815
FYIcenter.com

 39 42  0  0  1  0  0  0  0  0999 V2000
   11.9258    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5009    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2885    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5009    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5009    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2885    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2885    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8636    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    8.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    9.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8636    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5009    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6336    9.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2009   10.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8009   10.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3683    9.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0238   11.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4162   11.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4544   12.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9650    8.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2561    7.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0055    9.7270    0.0000 N   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  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  6  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  2  0  0  0  0
 14 12  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
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 17  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
 25 20  1  0  0  0  0
 26 15  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
  9 29  1  1  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 33 29  1  0  0  0  0
 34 31  1  0  0  0  0
 35 34  2  0  0  0  0
 36 34  1  0  0  0  0
 37 30  1  0  0  0  0
 38 37  2  0  0  0  0
 39 37  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015815-3D
FYIcenter.com

 68 71  0     1  0  0  0  0  0999 V2000
    2.0500   -0.2558    1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277   -3.8509    0.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618   -2.8503   -1.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   -1.0458    2.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020    2.0652    0.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9420   -0.9763    0.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302   -2.4134    0.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591   -2.1113   -0.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167    1.1436   -0.0578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950   -2.8940   -1.0611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175   -2.8468   -1.1790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054    4.5002    0.7114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    0.7150    1.4238 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745    3.1208    2.0619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3869   -2.3483   -0.9191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -1.9587    0.3619 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2927   -1.3095   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760   -1.1888   -0.3870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0840   -3.2804    0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5247   -3.0577    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -0.0708    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -2.9033   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538   -1.5416    0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    2.3804    0.6495 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4060   -2.2183   -1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    3.6028   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975   -2.0228   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514   -0.6587    1.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752    3.8098   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    2.4760    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253    3.2709   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903   -1.7439   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583    4.5608    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    3.7193   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999    2.4422   -2.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100   -2.2882   -2.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727    3.3790   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066    2.0936   -2.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228    2.5559   -2.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -1.2784    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -1.9210   -1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249   -0.3284   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129   -0.9676   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649   -4.0073   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939   -3.7175    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -4.0296    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -2.4631    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445    1.1678   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    2.3164    1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327   -1.1591   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892   -2.3428   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    4.5085    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    3.5272   -1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270    5.1322    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    4.9611    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789    1.0809    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332    1.3858    2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380    2.0745   -2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2415    3.2642    2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    3.4759    2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9201    3.7371   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602   -2.4055   -3.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6950   -1.2302   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634   -2.8225   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3846   -2.1772   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0767   -2.9724   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    1.4537   -3.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481    2.2712   -2.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 22  2  0  0  0  0
  3 25  1  0  0  0  0
  3 36  1  0  0  0  0
  4 28  2  0  0  0  0
  5 30  2  0  0  0  0
  6 32  2  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 23  1  0  0  0  0
  9 21  1  0  0  0  0
  9 24  1  0  0  0  0
  9 48  1  0  0  0  0
 10 11  2  0  0  0  0
 11 27  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 55  1  0  0  0  0
 13 28  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 30  1  0  0  0  0
 14 59  1  0  0  0  0
 14 60  1  0  0  0  0
 15 32  1  0  0  0  0
 15 65  1  0  0  0  0
 15 66  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 25  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  1  0  0  0  0
 24 30  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 29  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 32  1  0  0  0  0
 29 31  1  0  0  0  0
 29 33  2  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 33 54  1  0  0  0  0
 34 37  2  0  0  0  0
 35 38  1  0  0  0  0
 35 58  1  0  0  0  0
 36 62  1  0  0  0  0
 36 63  1  0  0  0  0
 36 64  1  0  0  0  0
 37 39  1  0  0  0  0
 37 61  1  0  0  0  0
 38 39  2  0  0  0  0
 38 67  1  0  0  0  0
 39 68  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-10-24, 1082👍, 0💬