BioLiP

PDB

BioLiP

PDB CCD ID:

V5C

Number of entries in BioLiP:

Chemical formula:

C11 H13 N3 O S

InChI:

InChI=1S/C11H13N3OS/c1-9-13-10(8-16-9)4-5-11(15)14(2)7-3-6-12/h4-5,8H,3,7H2,1-2H3/b5-4+

InChIKey:

KVNDRCGLFPVTJC-SNAWJCMRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(CCC#N)C(=O)\C=C\c1csc(C)n1
CACTVS 3.385	CN(CCC#N)C(=O)C=Cc1csc(C)n1
ACDLabs 12.01	Cc1nc(/C=C/C(=O)N(C)CCC#N)cs1
OpenEye OEToolkits 2.0.7	Cc1nc(cs1)C=CC(=O)N(C)CCC#N
OpenEye OEToolkits 2.0.7	Cc1nc(cs1)/C=C/C(=O)N(C)CCC#N

Name:

(2E)-N-(2-cyanoethyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

ZINC:

ZINC000058185940

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).