BioLiP

PDB

BioLiP

PDB CCD ID:

VE1

Number of entries in BioLiP:

Chemical formula:

C15 H13 Cl F N5

InChI:

InChI=1S/C15H13ClFN5/c1-22-8-10(5-9-3-2-4-11(17)6-9)14(21-22)12-7-13(16)20-15(18)19-12/h2-4,6-8H,5H2,1H3,(H2,18,19,20)

InChIKey:

NVFOMYRKSZVYGO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(Cc2cccc(F)c2)c(n1)c3cc(Cl)nc(N)n3
OpenEye OEToolkits 2.0.7	Cn1cc(c(n1)c2cc(nc(n2)N)Cl)Cc3cccc(c3)F

Name:

4-chloranyl-6-[4-[(3-fluorophenyl)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-amine

ChEMBL:

CHEMBL4874288

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).