BioLiP

PDB

BioLiP

PDB CCD ID:

D0A

Number of entries in BioLiP:

Chemical formula:

C17 H10 F4 N6

InChI:

InChI=1S/C17H10F4N6/c18-10-8-22-6-5-11(10)25-15-9-4-7-23-14(9)26-16(27-15)12-2-1-3-13(24-12)17(19,20)21/h1-8H,(H2,22,23,25,26,27)

InChIKey:

KNTWBIUWHSYQJE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1c(c(F)cnc1)Nc4c2c(ncc2)nc(c3cccc(C(F)(F)F)n3)n4
OpenEye OEToolkits 2.0.6	c1cc(nc(c1)C(F)(F)F)c2nc3c(cc[nH]3)c(n2)Nc4ccncc4F
CACTVS 3.385	Fc1cnccc1Nc2nc(nc3[nH]ccc23)c4cccc(n4)C(F)(F)F

Name:

N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

ChEMBL:

CHEMBL4217699

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).