BioLiP

PDB

BioLiP

PDB CCD ID:

CZV

Number of entries in BioLiP:

Chemical formula:

C15 H11 Cl F3 N5

InChI:

InChI=1S/C15H11ClF3N5/c16-13-21-11(10-7-20-24-12(10)22-13)23-14(5-6-14)8-1-3-9(4-2-8)15(17,18)19/h1-4,7H,5-6H2,(H2,20,21,22,23,24)

InChIKey:

NFRLPPZMBPDGMI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c21cnnc1nc(Cl)nc2NC4(c3ccc(cc3)C(F)(F)F)CC4
OpenEye OEToolkits 2.0.6	c1cc(ccc1C2(CC2)Nc3c4cn[nH]c4nc(n3)Cl)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1ccc(cc1)C2(CC2)Nc3nc(Cl)nc4[nH]ncc34

Name:

6-chloro-N-{1-[4-(trifluoromethyl)phenyl]cyclopropyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChEMBL:

CHEMBL4216198

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).