BioLiP

PDB

BioLiP

PDB CCD ID:

UHE

Number of entries in BioLiP:

Chemical formula:

C13 H19 N O2 S

InChI:

InChI=1S/C13H19NO2S/c1-9(2)8-12(17)13(15)14-10-4-6-11(16-3)7-5-10/h4-7,9,12,17H,8H2,1-3H3,(H,14,15)/t12-/m0/s1

InChIKey:

HDLRYABNVVOQJO-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)Nc1ccc(cc1)OC)S
OpenEye OEToolkits 2.0.7	CC(C)C[C@@H](C(=O)Nc1ccc(cc1)OC)S
CACTVS 3.385	COc1ccc(NC(=O)[CH](S)CC(C)C)cc1
CACTVS 3.385	COc1ccc(NC(=O)[C@@H](S)CC(C)C)cc1

Name:

(S)-2-mercapto-N-(4-methoxyphenyl)-4-methylpentanamide;
(2~{S})-~{N}-(4-methoxyphenyl)-4-methyl-2-sulfanyl-pentanamide

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).