BioLiP

PDB

BioLiP

PDB CCD ID:

Y44

Number of entries in BioLiP:

Chemical formula:

C16 H18 N4 O2 S

InChI:

InChI=1S/C16H18N4O2S/c21-15(14-4-2-10-23-14)19-6-8-20(9-7-19)16(22)18-12-13-3-1-5-17-11-13/h1-5,10-11H,6-9,12H2,(H,18,22)

InChIKey:

QWTHOPVYVVYMKH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(NCc1cccnc1)N2CCN(CC2)C(=O)c3sccc3
ACDLabs 12.01	N(Cc1cccnc1)C(N3CCN(C(=O)c2cccs2)CC3)=O
OpenEye OEToolkits 2.0.7	c1cc(cnc1)CNC(=O)N2CCN(CC2)C(=O)c3cccs3

Name:

N-[(pyridin-3-yl)methyl]-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).