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BioLiP Library

PDB CCD ID: 96M
Number of entries in BioLiP: 1
Chemical formula: C26 H27 Cl2 N5 O2
InChI: InChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31)
InChIKey: IFPPYSWJNWHOLQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CCN(CC)CCOc4ccc(Nc1ncc2c(n1)N(C(C(=C2)c3c(cccc3Cl)Cl)=O)C)cc4
OpenEye OEToolkits 2.0.6CCN(CC)CCOc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=C3)c4c(cccc4Cl)Cl)C
CACTVS 3.385CCN(CC)CCOc1ccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1
Name:6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
ChEMBL: CHEMBL49120
ZINC: ZINC000001486219
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)(download the PDF file).
  • 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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