BioLiP

PDB

BioLiP

PDB CCD ID:

Y1P

Number of entries in BioLiP:

Chemical formula:

C13 H19 N3 O4

InChI:

InChI=1S/C13H19N3O4/c1-19-10-4-14-13(18)16-7-5-15(6-8-16)12(17)11-3-2-9-20-11/h2-3,9H,4-8,10H2,1H3,(H,14,18)

InChIKey:

TWBMOZBLGOYZIK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N2(CCN(C(=O)c1ccco1)CC2)C(NCCOC)=O
OpenEye OEToolkits 2.0.7	COCCNC(=O)N1CCN(CC1)C(=O)c2ccco2
CACTVS 3.385	COCCNC(=O)N1CCN(CC1)C(=O)c2occc2

Name:

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

ZINC:

ZINC000012651921

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).