BioLiP

PDB

BioLiP

PDB CCD ID:

ZMW

Number of entries in BioLiP:

Chemical formula:

C17 H19 N3 O3

InChI:

InChI=1S/C17H19N3O3/c21-16(15-7-4-12-23-15)19-8-10-20(11-9-19)17(22)18-13-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2,(H,18,22)

InChIKey:

QWLFDMKGVVLROL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CNC(=O)N2CCN(CC2)C(=O)c3ccco3
ACDLabs 12.01	O=C(N1CCN(CC1)C(=O)NCc1ccccc1)c1ccco1
CACTVS 3.385	O=C(NCc1ccccc1)N2CCN(CC2)C(=O)c3occc3

Name:

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

ZINC:

ZINC000014136244

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).