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BioLiP

PDB CCD ID: 3FN
Number of entries in BioLiP: 1
Chemical formula: C19 H18 F2 N4 O3
InChI: InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24)
InChIKey: KKKRKRMVJRHDMG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN1C(=O)C(=Cc2cnc(NC3CCOCC3)nc12)Oc4ccc(F)cc4F
OpenEye OEToolkits 1.5.0CN1c2c(cnc(n2)NC3CCOCC3)C=C(C1=O)Oc4ccc(cc4F)F
ACDLabs 10.04Fc4ccc(OC=2C(=O)N(c1nc(ncc1C=2)NC3CCOCC3)C)c(F)c4
Name:6-(2,4-difluorophenoxy)-8-methyl-2-(tetrahydro-2H-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
ChEMBL: CHEMBL1230122
DrugBank: DB06518
ZINC: ZINC000058633224
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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