Molecule FYI-1014476

A

Molecule Summary:

ID: FYI-1014476
Names:
InChIKey: HQTKVSCNCDLXSX-BQBZGAKWSA-N
SMILES: N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CO)C(=O)NCC(=O)O

Received at FYIcenter.com on: 2025-04-21

Molecule ID: FYI-1014476 Edit

Molecule Structure InChIKey: HQTKVSCNCDLXSX-BQBZGAKWSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1014476
FYIcenter.com

 22 21  0  0  1  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 N   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
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   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
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   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
    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
    2.4249    5.6000    0.0000 N   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
    1.2124    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 N   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
    8.4870    7.7000    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
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3 22  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 22  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18  9  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014476-3D
FYIcenter.com

 44 43  0     1  0  0  0  0  0999 V2000
    0.6249    2.3533    0.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -0.8358   -1.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121    0.5987   -0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229    1.9601    0.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    4.1531    0.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741    0.1488    0.1595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    2.1943   -0.9059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -1.9280   -0.0825 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.9886    1.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7818   -4.1012    0.3640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -2.6191   -0.9678 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    0.4495   -0.6148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2047   -0.7114   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384   -1.0700    0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962    1.7574   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -2.2521    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855   -0.4804   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947   -0.7066    0.6340 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5777   -0.7375   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672    3.4241   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693   -2.8457   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555    3.2370    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127    0.6239   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2815   -1.5996   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1607    0.0928    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287    1.6495   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5900   -1.2810   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -1.1994    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208    3.7964   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885    4.1490   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -1.9277    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135   -2.1899    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8966    0.5462   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323   -4.4336    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5518   -4.7407    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230   -1.7370   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6102   -3.3235   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7012    1.8642    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  2  0  0  0  0
  3 19  1  0  0  0  0
  3 39  1  0  0  0  0
  4 22  1  0  0  0  0
  4 44  1  0  0  0  0
  5 22  2  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 32  1  0  0  0  0
  8 16  1  0  0  0  0
  8 21  2  0  0  0  0
  9 18  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 21  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 21  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
$$$$

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2025-04-26, 1239👍, 0💬