BioLiP

PDB

BioLiP

PDB CCD ID:

7UN

Number of entries in BioLiP:

Chemical formula:

C23 H16 Cl F3 N6 O

InChI:

InChI=1S/C23H16ClF3N6O/c1-32-10-14-8-17(6-7-18(14)31-32)33-11-15-9-28-22(29-12-23(25,26)27)30-20(15)19(21(33)34)13-2-4-16(24)5-3-13/h2-11H,12H2,1H3,(H,29,30)

InChIKey:

XXCYDSDPIJJBSI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cc2cc(ccc2n1)N3C=C4C=NC(=NC4=C(C3=O)c5ccc(cc5)Cl)NCC(F)(F)F
CACTVS 3.385	Cn1cc2cc(ccc2n1)N3C=C4C=NC(=NC4=C(C3=O)c5ccc(Cl)cc5)NCC(F)(F)F
ACDLabs 12.01	FC(F)(F)CNC=1N=CC2=CN(c3cc4cn(C)nc4cc3)C(=O)C(c3ccc(Cl)cc3)=C2N=1

Name:

(8R)-8-(4-chlorophenyl)-6-(2-methyl-2H-indazol-5-yl)-2-[(2,2,2-trifluoroethyl)amino]-5,8-dihydropyrido[4,3-d]pyrimidin-7(6H)-one

ChEMBL:

CHEMBL5178902

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).