BioLiP

PDB

BioLiP

PDB CCD ID:

A41

Number of entries in BioLiP:

Chemical formula:

C14 H13 N O4 S

InChI:

InChI=1S/C14H13NO4S/c1-10-7-8-13(12(9-10)14(16)17)15-20(18,19)11-5-3-2-4-6-11/h2-9,15H,1H3,(H,16,17)

InChIKey:

HXQLTRSIZRSFTR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=S(=O)(Nc1ccc(cc1C(=O)O)C)c2ccccc2
OpenEye OEToolkits 1.5.0	Cc1ccc(c(c1)C(=O)O)NS(=O)(=O)c2ccccc2
CACTVS 3.341	Cc1ccc(N[S](=O)(=O)c2ccccc2)c(c1)C(O)=O

Name:

5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID

ChEMBL:

CHEMBL378927

DrugBank:

DB07313

ZINC:

ZINC000014964411

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).