BioLiP

PDB

BioLiP

PDB CCD ID:

ZK6

Number of entries in BioLiP:

Chemical formula:

C16 H17 N3 O3

InChI:

InChI=1S/C16H17N3O3/c20-15(14-7-4-12-22-14)18-8-10-19(11-9-18)16(21)17-13-5-2-1-3-6-13/h1-7,12H,8-11H2,(H,17,21)

InChIKey:

DWSQSPVNNSEKBI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)NC(=O)N2CCN(CC2)C(=O)c3ccco3
ACDLabs 12.01	O=C(N1CCN(CC1)C(=O)Nc1ccccc1)c1ccco1
CACTVS 3.385	O=C(Nc1ccccc1)N2CCN(CC2)C(=O)c3occc3

Name:

4-(furan-2-carbonyl)-N-phenylpiperazine-1-carboxamide

ZINC:

ZINC000002561796

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).