BioLiP

PDB

BioLiP

PDB CCD ID:

QC5

Number of entries in BioLiP:

Chemical formula:

C17 H19 F N4

InChI:

InChI=1S/C17H19FN4/c1-20(2)11-12-22-13-16(14-5-7-15(18)8-6-14)17(19-22)21-9-3-4-10-21/h3-10,13H,11-12H2,1-2H3

InChIKey:

ZCQVHVWVDAEXBJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Fc3ccc(c1cn(nc1n2cccc2)CCN(C)C)cc3
CACTVS 3.385	CN(C)CCn1cc(c2ccc(F)cc2)c(n1)n3cccc3
OpenEye OEToolkits 1.9.2	CN(C)CCn1cc(c(n1)n2cccc2)c3ccc(cc3)F

Name:

2-(4-(4-fluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazol-1-yl)-N,N-dimethylethanamine

ZINC:

ZINC000095921412

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).