BioLiP

PDB

BioLiP

PDB CCD ID:

M5P

Number of entries in BioLiP:

Chemical formula:

C12 H16 O2 S

InChI:

InChI=1S/C12H16O2S/c13-12(14)11(9-15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H,13,14)/t11-/m1/s1

InChIKey:

HEPZYEZEUMVYDV-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CCC[C@H](CS)C(=O)O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CCCC(CS)C(=O)O
CACTVS 3.341	OC(=O)[CH](CS)CCCc1ccccc1
CACTVS 3.341	OC(=O)[C@@H](CS)CCCc1ccccc1
ACDLabs 10.04	O=C(O)C(CCCc1ccccc1)CS

Name:

(S)-2-(MERCAPTOMETHYL)-5-PHENYLPENTANOIC ACID

DrugBank:

DB08161

ZINC:

ZINC000013472467

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).