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BioLiP

PDB CCD ID: 3VD
Number of entries in BioLiP: 1
Chemical formula: C22 H16 Cl F N6
InChI: InChI=1S/C22H16ClFN6/c1-12(29-22-20-21(26-10-25-20)27-11-28-22)16-9-14-5-3-7-17(23)19(14)30-18(16)13-4-2-6-15(24)8-13/h2-12H,1H3,(H2,25,26,27,28,29)/t12-/m0/s1
InChIKey: OBNLXBLOBJTAKW-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@@H](c1cc2cccc(c2nc1c3cccc(c3)F)Cl)Nc4c5c([nH]cn5)ncn4
ACDLabs 12.01Fc1cccc(c1)c2nc5c(cc2C(Nc4ncnc3c4ncn3)C)cccc5Cl
CACTVS 3.385C[C@H](Nc1ncnc2[nH]cnc12)c3cc4cccc(Cl)c4nc3c5cccc(F)c5
CACTVS 3.385C[CH](Nc1ncnc2[nH]cnc12)c3cc4cccc(Cl)c4nc3c5cccc(F)c5
OpenEye OEToolkits 1.9.2CC(c1cc2cccc(c2nc1c3cccc(c3)F)Cl)Nc4c5c([nH]cn5)ncn4
Name:N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-purin-6-amine
ZINC: ZINC000043198050
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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