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BioLiP

PDB CCD ID: 1JH
Number of entries in BioLiP: 1
Chemical formula: C20 H17 N O5 S
InChI: InChI=1S/C20H17NO5S/c1-14-7-10-17(11-8-14)27(24,25)21-19-12-9-16(13-18(19)20(22)23)26-15-5-3-2-4-6-15/h2-13,21H,1H3,(H,22,23)
InChIKey: KFQWZEYUSVKRBI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)Oc3ccccc3
ACDLabs 12.01O=S(=O)(Nc2ccc(Oc1ccccc1)cc2C(=O)O)c3ccc(cc3)C
CACTVS 3.370Cc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccccc3)cc2C(O)=O
Name:2-{[(4-methylphenyl)sulfonyl]amino}-5-phenoxybenzoic acid
ChEMBL: CHEMBL2376577
ZINC: ZINC000095921138
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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