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BioLiP

PDB CCD ID: NBK
Number of entries in BioLiP: 2
Chemical formula: C25 H28 F N9 O
InChI: InChI=1S/C25H28FN9O/c1-15-27-11-16(12-28-15)21-19(26)10-20-22(32-21)23(36-25(2)6-7-25)33-24(31-20)30-17-13-29-35(14-17)18-4-8-34(3)9-5-18/h10-14,18H,4-9H2,1-3H3,(H,30,31,33)
InChIKey: SZURKEABSBIIMJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCC(CC1)n2cc(Nc3nc(OC4(C)CC4)c5nc(c(F)cc5n3)c6cnc(C)nc6)cn2
OpenEye OEToolkits 2.0.7Cc1ncc(cn1)c2c(cc3c(n2)c(nc(n3)Nc4cnn(c4)C5CCN(CC5)C)OC6(CC6)C)F
Name:7-fluoranyl-4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine
ChEMBL: CHEMBL5288931
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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