BioLiP

PDB

BioLiP

PDB CCD ID:

62L

Number of entries in BioLiP:

Chemical formula:

C16 H17 N O4 S

InChI:

InChI=1S/C16H17NO4S/c1-10-7-8-12(16(18)19)13(9-10)17-15-11(2)5-4-6-14(15)22(3,20)21/h4-9,17H,1-3H3,(H,18,19)

InChIKey:

ATXRRHMCJFBFND-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(C(O)=O)c(Nc2c(C)cccc2[S](C)(=O)=O)c1
OpenEye OEToolkits 1.9.2	Cc1ccc(c(c1)Nc2c(cccc2S(=O)(=O)C)C)C(=O)O
ACDLabs 12.01	c2ccc(C)c(Nc1c(C(O)=O)ccc(c1)C)c2S(=O)(=O)C

Name:

4-methyl-2-{[2-methyl-6-(methylsulfonyl)phenyl]amino}benzoic acid

ZINC:

ZINC000584905151

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).