Molecule FYI-1014570

A

Molecule Summary:

ID: FYI-1014570
Names:
InChIKey: QGMLKFGTGXWAHF-IHRRRGAJSA-N
SMILES: N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Received at FYIcenter.com on: 2025-04-29

Molecule ID: FYI-1014570 Edit

Molecule Structure InChIKey: QGMLKFGTGXWAHF-IHRRRGAJSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1014570
FYIcenter.com

 29 29  0  0  1  0  0  0  0  0999 V2000
    7.2747    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
    6.0621   10.5000    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
    7.2747    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    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
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3 29  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 29  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  1  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
 29 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014570-3D
FYIcenter.com

 57 57  0     1  0  0  0  0  0999 V2000
   -0.8004    0.0287   -1.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -3.4086    1.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    3.2053   -0.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326    4.7005   -1.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -5.1084   -0.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -2.1827   -0.4929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257    1.4384   -0.0753 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322    0.5745    0.3549 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -5.1422   -0.9284 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    1.9690    1.4064 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6561    0.0056    0.5698 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -0.9302    0.1594 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6956   -0.7824    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198   -0.7993   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    0.2076   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    2.6673   -0.6778 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.0928   -0.6872   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -3.3386    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222   -4.5379   -0.6961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9529    2.4637    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679    3.6261   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727   -5.5563   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1696    0.8363    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5485    0.8061    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613   -0.9038    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560    0.1415    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -1.6041    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    0.0306   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1900    1.4961    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1362    1.5837    2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861   -4.4824   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894   -5.9501   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9937    1.7071   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0324    0.2025    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796    3.8541   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6089   -0.8900    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5656    0.2916    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 19  2  0  0  0  0
  3 22  1  0  0  0  0
  3 52  1  0  0  0  0
  4 22  2  0  0  0  0
  5 23  1  0  0  0  0
  5 53  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 36  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 37  1  0  0  0  0
  8 18  1  0  0  0  0
  8 29  2  0  0  0  0
  9 20  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
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 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 35  1  0  0  0  0
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 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
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 23 43  1  0  0  0  0
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 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
$$$$

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2025-05-12, 1581👍, 0💬