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BioLiP

PDB CCD ID: FLY
Number of entries in BioLiP: 1
Chemical formula: C17 H16 F2 N4 O2
InChI: InChI=1S/C17H16F2N4O2/c1-9(2)21-17-20-8-10-6-14(16(24)23(3)15(10)22-17)25-13-5-4-11(18)7-12(13)19/h4-9H,1-3H3,(H,20,21,22)
InChIKey: HAVJVJFXQRMACG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)Nc1ncc2c(n1)N(C(=O)C(=C2)Oc3ccc(cc3F)F)C
ACDLabs 10.04Fc3ccc(OC2=Cc1c(nc(nc1)NC(C)C)N(C2=O)C)c(F)c3
CACTVS 3.341CC(C)Nc1ncc2C=C(Oc3ccc(F)cc3F)C(=O)N(C)c2n1
Name:6-(2,4-difluorophenoxy)-8-methyl-2-[(1-methylethyl)amino]pyrido[2,3-d]pyrimidin-7(8H)-one
ChEMBL: CHEMBL1232772
ZINC: ZINC000058633207
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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