BioLiP

PDB

BioLiP

PDB CCD ID:

K2U

Number of entries in BioLiP:

Chemical formula:

C18 H20 O3 S

InChI:

InChI=1S/C18H20O3S/c19-17(20)12-16(11-14-7-3-1-4-8-14)18(21)22-13-15-9-5-2-6-10-15/h1-10,16,18,21H,11-13H2,(H,19,20)/t16-,18-/m1/s1

InChIKey:

OBXQOECJZPGJTO-SJLPKXTDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)CC(CC(=O)O)C(O)SCc2ccccc2
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C[C@H](CC(=O)O)[C@H](O)SCc2ccccc2
CACTVS 3.385	O[C@H](SCc1ccccc1)[C@@H](CC(O)=O)Cc2ccccc2
CACTVS 3.385	O[CH](SCc1ccccc1)[CH](CC(O)=O)Cc2ccccc2

Name:

(3~{R},4~{R})-4-oxidanyl-3-(phenylmethyl)-4-(phenylmethylsulfanyl)butanoic acid

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).