Molecule FYI-1003852

A

Molecule Summary:

ID: FYI-1003852
Names:
InChIKey: PQZUTQBEOFBSLP-KKUMJFAQSA-N
SMILES: CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)O

Received at FYIcenter.com on: 2023-08-01

Molecule ID: FYI-1003852 Edit

Molecule Structure InChIKey: PQZUTQBEOFBSLP-KKUMJFAQSA-N

Molecule Structure SMILES String: CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003852
FYIcenter.com

 33 33  0  0  1  0  0  0  0  0999 V2000
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   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
   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    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
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 N   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
    4.8497    2.8000    0.0000 O   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
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    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  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
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  9  8  1  0  0  0  0
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 12 10  1  0  0  0  0
  5 13  1  1  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
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 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 16 25  1  6  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
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 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
 28 33  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003852-3D
FYIcenter.com

 61 61  0  0  1  0  0  0  0  0999 V2000
   -0.1904   -3.9488    5.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -3.3863    4.6385 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325   -1.9259    3.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825   -1.1712    2.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -1.9705    1.9296 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3862   -1.0933    1.2198 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271   -0.5969    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444   -0.8516    2.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780    0.3290    0.9170 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8977   -0.4041   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8356   -1.5558   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2116   -3.9195    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5780   -3.6786    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4652   -4.6888    0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0857   -2.3944    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166   -1.3356    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4403    0.9057    1.7417 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2330    1.9395    1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1591    2.4401    0.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2828    2.4010    2.3518 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4361    1.4761    2.2942 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7410    3.8195    2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5754    4.7718    2.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
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 33 61  1  0  0  0  0
M  END
$$$$

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2023-08-09, 2346👍, 0💬