BioLiP

PDB

BioLiP

PDB CCD ID:

ZPL

Number of entries in BioLiP:

Chemical formula:

C17 H22 N4 O2 S2

InChI:

InChI=1S/C17H22N4O2S2/c1-12-13(2)25-15(19-12)5-6-18-17(23)21-9-7-20(8-10-21)16(22)14-4-3-11-24-14/h3-4,11H,5-10H2,1-2H3,(H,18,23)

InChIKey:

CIRZRFXLJYMKSE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c1cccs1)N1CCN(CC1)C(=O)NCCc1nc(C)c(C)s1
OpenEye OEToolkits 2.0.7	Cc1c(sc(n1)CCNC(=O)N2CCN(CC2)C(=O)c3cccs3)C
CACTVS 3.385	Cc1sc(CCNC(=O)N2CCN(CC2)C(=O)c3sccc3)nc1C

Name:

N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide

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).