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BioLiP

PDB CCD ID: JIN
Number of entries in BioLiP: 2
Chemical formula: C21 H15 Cl2 F N4 O
InChI: InChI=1S/C21H15Cl2FN4O/c1-11-8-13(6-7-17(11)24)26-21-25-10-12-9-14(20(29)28(2)19(12)27-21)18-15(22)4-3-5-16(18)23/h3-10H,1-2H3,(H,25,26,27)
InChIKey: SLCFEJAMCRLYRG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(ccc1F)Nc2ncc3c(n2)N(C(=O)C(=C3)c4c(cccc4Cl)Cl)C
CACTVS 3.341CN1C(=O)C(=Cc2cnc(Nc3ccc(F)c(C)c3)nc12)c4c(Cl)cccc4Cl
ACDLabs 10.04Fc1c(cc(cc1)Nc2ncc3c(n2)N(C(=O)C(=C3)c4c(Cl)cccc4Cl)C)C
Name:6-(2,6-DICHLOROPHENYL)-2-[(4-FLUORO-3-METHYLPHENYL)AMINO]-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE;
PD180970
ChEMBL: CHEMBL574058
ZINC: ZINC000000602675
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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