BioLiP

PDB

BioLiP

PDB CCD ID:

ZQ5

Number of entries in BioLiP:

Chemical formula:

C14 H21 N3 O2 S

InChI:

InChI=1S/C14H21N3O2S/c1-2-3-6-15-14(19)17-9-7-16(8-10-17)13(18)12-5-4-11-20-12/h4-5,11H,2-3,6-10H2,1H3,(H,15,19)

InChIKey:

KQCWSCBKZIBMBD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N1CCN(CC1)C(=O)NCCCC)c1cccs1
CACTVS 3.385	CCCCNC(=O)N1CCN(CC1)C(=O)c2sccc2
OpenEye OEToolkits 2.0.7	CCCCNC(=O)N1CCN(CC1)C(=O)c2cccs2

Name:

N-butyl-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).