BioLiP

PDB

BioLiP

PDB CCD ID:

ZIM

Number of entries in BioLiP:

Chemical formula:

C16 H16 Cl N3 O3

InChI:

InChI=1S/C16H16ClN3O3/c17-12-4-1-2-5-13(12)18-16(22)20-9-7-19(8-10-20)15(21)14-6-3-11-23-14/h1-6,11H,7-10H2,(H,18,22)

InChIKey:

WXIMHLJBEWNBSA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccccc1NC(=O)N2CCN(CC2)C(=O)c3occc3
ACDLabs 12.01	O=C(N1CCN(CC1)C(=O)Nc1ccccc1Cl)c1ccco1
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)NC(=O)N2CCN(CC2)C(=O)c3ccco3)Cl

Name:

N-(2-chlorophenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide

ZINC:

ZINC000004856587

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).