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BioLiP

PDB CCD ID: Q64
Number of entries in BioLiP: 1
Chemical formula: C17 H16 N2 O4 S
InChI: InChI=1S/C17H16N2O4S/c1-12(20)16(11-13-5-3-2-4-6-13)17(21)19-14-7-9-15(10-8-14)24(18,22)23/h2-11H,1H3,(H,19,21)(H2,18,22,23)/b16-11-
InChIKey: NDDZSPLPKNIELX-WJDWOHSUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)/C(=C/c1ccccc1)/C(=O)Nc2ccc(cc2)S(=O)(=O)N
OpenEye OEToolkits 2.0.7CC(=O)C(=Cc1ccccc1)C(=O)Nc2ccc(cc2)S(=O)(=O)N
CACTVS 3.385CC(=O)C(=Cc1ccccc1)C(=O)Nc2ccc(cc2)[S](N)(=O)=O
ACDLabs 12.01c1ccc(cc1)[C@H]=C(C(=O)Nc2ccc(cc2)S(N)(=O)=O)C(C)=O
CACTVS 3.385CC(=O)\C(=C\c1ccccc1)C(=O)Nc2ccc(cc2)[S](N)(=O)=O
Name:(2Z)-2-benzylidene-3-oxo-N-(4-sulfamoylphenyl)butanamide

Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).
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