BioLiP

PDB

BioLiP

PDB CCD ID:

DTS

Number of entries in BioLiP:

Chemical formula:

C14 H12 O3 S

InChI:

InChI=1S/C14H12O3S/c15-14(16)13-9-5-4-6-11(13)10-18(17)12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)/t18-/m0/s1

InChIKey:

NNURJXUOUNBQCY-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)S(=O)Cc2ccccc2C(=O)O
CACTVS 3.385	OC(=O)c1ccccc1C[S@](=O)c2ccccc2
CACTVS 3.385	OC(=O)c1ccccc1C[S](=O)c2ccccc2
ACDLabs 12.01	c1cc(ccc1)S(Cc2ccccc2C(=O)O)=O

Name:

2-{[(S)-phenylsulfinyl]methyl}benzoic acid;
2-{[(S)-benzenesulfinyl]methyl}benzoic acid

ZINC:

ZINC000008615085

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).