BioLiP

PDB

BioLiP

PDB CCD ID:

Y47

Number of entries in BioLiP:

Chemical formula:

C17 H20 N4 O3

InChI:

InChI=1S/C17H20N4O3/c1-13-4-5-15(24-13)16(22)20-7-9-21(10-8-20)17(23)19-12-14-3-2-6-18-11-14/h2-6,11H,7-10,12H2,1H3,(H,19,23)

InChIKey:

HGHNCKMHUMBNIY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N1(CCN(CC1)C(NCc2cnccc2)=O)C(c3ccc(C)o3)=O
OpenEye OEToolkits 2.0.7	Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCc3cccnc3
CACTVS 3.385	Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCc3cccnc3

Name:

4-(5-methylfuran-2-carbonyl)-N-[(pyridin-3-yl)methyl]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).