BioLiP

PDB

BioLiP

PDB CCD ID:

K1U

Number of entries in BioLiP:

Chemical formula:

C19 H18 O4 S

InChI:

InChI=1S/C19H18O4S/c20-17(15-9-5-2-6-10-15)13-24-19(23)16(12-18(21)22)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,21,22)/t16-/m1/s1

InChIKey:

XBDWLLDIBQGWMW-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C[C@H](CC(=O)O)C(=O)SCC(=O)c2ccccc2
CACTVS 3.385	OC(=O)C[C@@H](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2
ACDLabs 12.01	OC(CC(Cc1ccccc1)C(=O)SCC(=O)c2ccccc2)=O
CACTVS 3.385	OC(=O)C[CH](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2
OpenEye OEToolkits 2.0.6	c1ccc(cc1)CC(CC(=O)O)C(=O)SCC(=O)c2ccccc2

Name:

(3R)-3-benzyl-4-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]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).