Molecule FYI-1014966

A

Molecule Summary:

ID: FYI-1014966
Names:
InChIKey: TVDHVLGFJSHPAX-UWVGGRQHSA-N
SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)O

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

Molecule ID: FYI-1014966 Edit

Molecule Structure InChIKey: TVDHVLGFJSHPAX-UWVGGRQHSA-N

Molecule Structure SMILES String: N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1014966
FYIcenter.com

 26 26  0  0  1  0  0  0  0  0999 V2000
   15.7616    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5532    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1837    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4206    4.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    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  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  6  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  6  0  0  0
 17 25  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  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 22  1  0  0  0  0
 25 16  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014966-3D
FYIcenter.com

 50 50  0     1  0  0  0  0  0999 V2000
    1.2196    1.0159    2.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531   -2.9447   -0.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -3.8591    1.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660    2.9671   -0.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -0.5801    0.7114 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    2.7345    0.2342 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889   -1.4487   -0.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085   -0.7463   -0.9392 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454   -2.1170   -2.2204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733    5.4441    0.3249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4804    0.0087    0.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3251   -0.4639   -2.2112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344   -1.4357    1.5759 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9603    1.3216    0.0082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6132   -1.0413    1.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414    0.9278   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242   -1.1117    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580    0.5864    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -0.3863   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778   -0.6654    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -2.8707    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771    3.4478   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -0.8226   -2.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721    4.9187    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165   -2.4642   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6600   -0.4149   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902   -1.3595    2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    1.0856   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -1.6962    2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968   -0.0196    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081    1.6928   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690    0.8858    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -0.4750   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888   -2.1345   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -0.8358   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    3.2136    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113    0.3652    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2985   -1.3165    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648   -1.4816    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256   -0.2724   -2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    5.4409   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426    5.0587    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626   -3.4235   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699   -3.8720   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191    6.4367    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870    5.3833   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4520    0.2430   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1512    0.1038    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3034   -0.2079   -2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8527   -0.7573   -3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 21  1  0  0  0  0
  2 44  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 35  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  6 36  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  7 39  1  0  0  0  0
  8 20  1  0  0  0  0
  8 26  2  0  0  0  0
  9 23  1  0  0  0  0
  9 25  2  0  0  0  0
 10 24  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 26  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 26  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 23  2  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 22 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
$$$$

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2025-06-18, 888👍, 0💬