BioLiP

PDB

BioLiP

PDB CCD ID:

9KO

Number of entries in BioLiP:

Chemical formula:

C33 H32 F3 N9 O3

InChI:

InChI=1S/C33H32F3N9O3/c1-20-7-8-25(39-30(47)22-5-4-6-24(15-22)33(34,35)36)16-27(20)45-19-23-17-38-31(41-29(23)42(3)32(45)48)40-26-9-10-28(37-18-26)44-13-11-43(12-14-44)21(2)46/h4-10,15-18H,11-14,19H2,1-3H3,(H,39,47)(H,38,40,41)

InChIKey:

FCMNXGJPIJFWQV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1N2Cc3cnc(nc3N(C2=O)C)Nc4ccc(nc4)N5CCN(CC5)C(=O)C)NC(=O)c6cccc(c6)C(F)(F)F
ACDLabs 12.01	c6cc(C(F)(F)F)cc(C(=O)Nc1ccc(c(c1)N5C(N(C)c4nc(Nc2cnc(cc2)N3CCN(C(C)=O)CC3)ncc4C5)=O)C)c6
CACTVS 3.385	CN1C(=O)N(Cc2cnc(Nc3ccc(nc3)N4CCN(CC4)C(C)=O)nc12)c5cc(NC(=O)c6cccc(c6)C(F)(F)F)ccc5C

Name:

N-{3-[7-{[6-(4-acetylpiperazin-1-yl)pyridin-3-yl]amino}-1-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3(2H)-yl]-4-methylphenyl}-3-(trifluoromethyl)benzamide

ChEMBL:

CHEMBL4214342

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).