BioLiP

PDB

BioLiP

PDB CCD ID:

FSS

Number of entries in BioLiP:

Chemical formula:

C24 H26 Cl2 N6 O2

InChI:

InChI=1S/C24H26Cl2N6O2/c1-4-31(5-2)15-34-18-11-9-17(10-12-18)28-23-27-13-16-14-32(24(33)30(3)22(16)29-23)21-19(25)7-6-8-20(21)26/h6-13H,4-5,14-15H2,1-3H3,(H,27,28,29)

InChIKey:

MROKTXFTKSWSMO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCN(CC)COc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)N(C3)c4c(cccc4Cl)Cl)C
ACDLabs 10.04	Clc4cccc(Cl)c4N2C(=O)N(c1nc(ncc1C2)Nc3ccc(OCN(CC)CC)cc3)C
CACTVS 3.341	CCN(CC)COc1ccc(Nc2ncc3CN(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1

Name:

3-(2,6-dichlorophenyl)-7-({4-[(diethylamino)methoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one

ZINC:

ZINC000058660553

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).