BioLiP

PDB

BioLiP

PDB CCD ID:

ZJI

Number of entries in BioLiP:

Chemical formula:

C13 H17 N3 O3

InChI:

InChI=1S/C13H17N3O3/c17-12(11-2-1-9-19-11)15-5-7-16(8-6-15)13(18)14-10-3-4-10/h1-2,9-10H,3-8H2,(H,14,18)

InChIKey:

XDMLFKCHHBCVAB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(oc1)C(=O)N2CCN(CC2)C(=O)NC3CC3
ACDLabs 12.01	O=C(N1CCN(CC1)C(=O)NC1CC1)c1ccco1
CACTVS 3.385	O=C(NC1CC1)N2CCN(CC2)C(=O)c3occc3

Name:

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

ZINC:

ZINC000036178937

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).