BioLiP

PDB

BioLiP

PDB CCD ID:

ZKH

Number of entries in BioLiP:

Chemical formula:

C13 H19 N3 O3 S

InChI:

InChI=1S/C13H19N3O3S/c1-19-9-4-14-13(18)16-7-5-15(6-8-16)12(17)11-3-2-10-20-11/h2-3,10H,4-9H2,1H3,(H,14,18)

InChIKey:

QKXFZIVPIBBCQA-UHFFFAOYSA-N

SMILES:

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

Name:

N-(2-methoxyethyl)-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).