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BioLiP

PDB CCD ID: 3VC
Number of entries in BioLiP: 1
Chemical formula: C21 H16 F N7
InChI: InChI=1S/C21H16FN7/c1-12(28-21-19-20(25-10-24-19)26-11-27-21)15-8-13-5-6-14(22)9-17(13)29-18(15)16-4-2-3-7-23-16/h2-12H,1H3,(H2,24,25,26,27,28)/t12-/m0/s1
InChIKey: KWRYMZHCQIOOEB-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](Nc1ncnc2[nH]cnc12)c3cc4ccc(F)cc4nc3c5ccccn5
CACTVS 3.385C[C@H](Nc1ncnc2[nH]cnc12)c3cc4ccc(F)cc4nc3c5ccccn5
OpenEye OEToolkits 1.7.6CC(c1cc2ccc(cc2nc1c3ccccn3)F)Nc4c5c([nH]cn5)ncn4
ACDLabs 12.01Fc2ccc1cc(c(nc1c2)c3ncccc3)C(Nc5ncnc4c5ncn4)C
Name:N-{(1S)-1-[7-fluoro-2-(pyridin-2-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine
ChEMBL: CHEMBL4303596
DrugBank: DB16879
ZINC: ZINC000146560539
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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