BioLiP

PDB

BioLiP

PDB CCD ID:

VWD

Number of entries in BioLiP:

Chemical formula:

C9 H12 O3 S

InChI:

InChI=1S/C9H12O3S/c1-13(11,12)7-9(10)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3/t9-/m0/s1

InChIKey:

FVZQEVNJWREWHU-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[S](=O)(=O)C[C@H](O)c1ccccc1
OpenEye OEToolkits 2.0.7	CS(=O)(=O)C[C@@H](c1ccccc1)O
CACTVS 3.385	C[S](=O)(=O)C[CH](O)c1ccccc1
ACDLabs 12.01	c1(C(CS(C)(=O)=O)O)ccccc1
OpenEye OEToolkits 2.0.7	CS(=O)(=O)CC(c1ccccc1)O

Name:

(1R)-2-(methylsulfonyl)-1-phenylethan-1-ol

ZINC:

ZINC000000393328

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).