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BioLiP

PDB CCD ID: 4A8
Number of entries in BioLiP: 2
Chemical formula: C16 H17 N3 O4 S
InChI: InChI=1S/C16H17N3O4S/c1-18-14-9-4-11(10-15(14)19(2)16(18)20)17-24(21,22)13-7-5-12(23-3)6-8-13/h4-10,17H,1-3H3
InChIKey: CXVPOMVKVCGHLI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1c2ccc(cc2N(C1=O)C)NS(=O)(=O)c3ccc(cc3)OC
ACDLabs 12.01O=S(=O)(c1ccc(OC)cc1)Nc2ccc3c(c2)N(C(=O)N3C)C
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)Nc2ccc3N(C)C(=O)N(C)c3c2
Name:N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-methoxybenzenesulfonamide
ChEMBL: CHEMBL1557110
ZINC: ZINC000001060053
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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