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BioLiP

PDB CCD ID: 0TB
Number of entries in BioLiP: 1
Chemical formula: C18 H19 F N6 O2
InChI: InChI=1S/C18H19FN6O2/c1-10-12-8-13(11-7-14(19)16(27-2)21-9-11)17(26)25(24-5-3-4-6-24)15(12)23-18(20)22-10/h7-9H,3-6H2,1-2H3,(H2,20,22,23)
InChIKey: YJFBSFMYXTWDGD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc4cc(C1=Cc3c(nc(nc3N(C1=O)N2CCCC2)N)C)cnc4OC
OpenEye OEToolkits 1.7.6Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3cc(c(nc3)OC)F)N4CCCC4
CACTVS 3.370COc1ncc(cc1F)C2=Cc3c(C)nc(N)nc3N(N4CCCC4)C2=O
Name:2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-(pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
ChEMBL: CHEMBL2057736
ZINC: ZINC000084671891
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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