BioLiP

PDB

BioLiP

PDB CCD ID:

UHK

Number of entries in BioLiP:

Chemical formula:

C13 H19 N O S

InChI:

InChI=1S/C13H19NOS/c1-9(2)8-12(16)13(15)14-11-6-4-10(3)5-7-11/h4-7,9,12,16H,8H2,1-3H3,(H,14,15)/t12-/m0/s1

InChIKey:

BYBVNNWQUAPBOD-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)NC(=O)C(CC(C)C)S
CACTVS 3.385	CC(C)C[C@H](S)C(=O)Nc1ccc(C)cc1
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)NC(=O)[C@H](CC(C)C)S
CACTVS 3.385	CC(C)C[CH](S)C(=O)Nc1ccc(C)cc1

Name:

(S)-2-mercapto-4-methyl-N-(p-tolyl)pentanamide;
(2~{S})-4-methyl-~{N}-(4-methylphenyl)-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).