BioLiP

PDB

BioLiP

PDB CCD ID:

61L

Number of entries in BioLiP:

Chemical formula:

C16 H17 N O2 S

InChI:

InChI=1S/C16H17NO2S/c1-10-7-8-12(16(18)19)13(9-10)17-15-11(2)5-4-6-14(15)20-3/h4-9,17H,1-3H3,(H,18,19)

InChIKey:

WXFNVVGSUPMXIF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1ccc(C)c(c1SC)Nc2c(C(=O)O)ccc(c2)C
OpenEye OEToolkits 1.9.2	Cc1ccc(c(c1)Nc2c(cccc2SC)C)C(=O)O
CACTVS 3.385	CSc1cccc(C)c1Nc2cc(C)ccc2C(O)=O

Name:

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

ZINC:

ZINC000584905327

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).