BioLiP

PDB

BioLiP

PDB CCD ID:

Y1D

Number of entries in BioLiP:

Chemical formula:

C16 H15 F2 N3 O3

InChI:

InChI=1S/C16H15F2N3O3/c17-11-3-4-13(12(18)10-11)19-16(23)21-7-5-20(6-8-21)15(22)14-2-1-9-24-14/h1-4,9-10H,5-8H2,(H,19,23)

InChIKey:

DXWYWLDDFFYRBF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc(NC(=O)N2CCN(CC2)C(=O)c3occc3)c(F)c1
OpenEye OEToolkits 2.0.7	c1cc(oc1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(cc3F)F
ACDLabs 12.01	N1(CCN(CC1)C(c2ccco2)=O)C(Nc3c(cc(cc3)F)F)=O

Name:

N-(2,4-difluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide

ChEMBL:

CHEMBL1458436

ZINC:

ZINC000006726168

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).