BioLiP

PDB

BioLiP

PDB CCD ID:

CF8

Number of entries in BioLiP:

Chemical formula:

C20 H16 O2 S

InChI:

InChI=1S/C20H16O2S/c21-20(22)19(23)13-18-8-4-3-7-17(18)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-11,13,23H,12H2,(H,21,22)/b19-13-

InChIKey:

LALSQKFPBIDRFB-UYRXBGFRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc2cc(ccc2c1)Cc3ccccc3C=C(C(=O)O)S
CACTVS 3.385	OC(=O)C(S)=Cc1ccccc1Cc2ccc3ccccc3c2
OpenEye OEToolkits 2.0.6	c1ccc2cc(ccc2c1)Cc3ccccc3/C=C(/C(=O)O)\S
CACTVS 3.385	OC(=O)/C(S)=C/c1ccccc1Cc2ccc3ccccc3c2

Name:

(~{Z})-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanyl-prop-2-enoic acid

ChEMBL:

CHEMBL4128221

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).