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BioLiP

PDB CCD ID: LHL
Number of entries in BioLiP: 3
Chemical formula: C25 H28 Cl2 N6 O2
InChI: InChI=1S/C25H28Cl2N6O2/c1-4-32(5-2)13-14-35-19-11-9-18(10-12-19)29-24-28-15-17-16-33(25(34)31(3)23(17)30-24)22-20(26)7-6-8-21(22)27/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,28,29,30)
InChIKey: LQYPBKQMDVWUGO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCN(CC)CCOc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)N(C3)c4c(cccc4Cl)Cl)C
CACTVS 3.352CCN(CC)CCOc1ccc(Nc2ncc3CN(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1
Name:3-(2,6-dichlorophenyl)-7-({4-[2-(diethylamino)ethoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
ChEMBL: CHEMBL1234002
ZINC: ZINC000058639016
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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