BioLiP

PDB

BioLiP

PDB CCD ID:

ZJR

Number of entries in BioLiP:

Chemical formula:

C13 H15 N3 O3

InChI:

InChI=1S/C13H15N3O3/c1-2-5-14-13(18)16-8-6-15(7-9-16)12(17)11-4-3-10-19-11/h1,3-4,10H,5-9H2,(H,14,18)

InChIKey:

UBZBLIGDRVMKLZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C#CCNC(=O)N1CCN(CC1)C(=O)c2ccco2
CACTVS 3.385	O=C(NCC#C)N1CCN(CC1)C(=O)c2occc2
ACDLabs 12.01	O=C(N1CCN(CC1)C(=O)NCC#C)c1ccco1

Name:

4-(furan-2-carbonyl)-N-(prop-2-yn-1-yl)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).