BioLiP

PDB

BioLiP

PDB CCD ID:

ZQ9

Number of entries in BioLiP:

Chemical formula:

C15 H17 N3 O2 S2

InChI:

InChI=1S/C15H17N3O2S2/c19-14(13-4-2-10-22-13)17-5-7-18(8-6-17)15(20)16-11-12-3-1-9-21-12/h1-4,9-10H,5-8,11H2,(H,16,20)

InChIKey:

SEJPAIIMDWAFGL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(sc1)CNC(=O)N2CCN(CC2)C(=O)c3cccs3
CACTVS 3.385	O=C(NCc1sccc1)N2CCN(CC2)C(=O)c3sccc3
ACDLabs 12.01	O=C(NCc1cccs1)N1CCN(CC1)C(=O)c1cccs1

Name:

4-(thiophene-2-carbonyl)-N-[(thiophen-2-yl)methyl]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).