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BioLiP

PDB CCD ID: 3VE
Number of entries in BioLiP: 1
Chemical formula: C22 H18 Cl N7
InChI: InChI=1S/C22H18ClN7/c1-12-15(6-4-8-24-12)19-16(9-14-5-3-7-17(23)18(14)30-19)13(2)29-22-20-21(26-10-25-20)27-11-28-22/h3-11,13H,1-2H3,(H2,25,26,27,28,29)/t13-/m0/s1
InChIKey: DHDVJIWYMLZLBX-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(cccn1)c2c(cc3cccc(c3n2)Cl)[C@H](C)Nc4c5c([nH]cn5)ncn4
ACDLabs 12.01Clc2cccc1cc(c(nc12)c3cccnc3C)C(Nc5ncnc4c5ncn4)C
CACTVS 3.385C[CH](Nc1ncnc2[nH]cnc12)c3cc4cccc(Cl)c4nc3c5cccnc5C
OpenEye OEToolkits 1.9.2Cc1c(cccn1)c2c(cc3cccc(c3n2)Cl)C(C)Nc4c5c([nH]cn5)ncn4
CACTVS 3.385C[C@H](Nc1ncnc2[nH]cnc12)c3cc4cccc(Cl)c4nc3c5cccnc5C
Name:N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine
ZINC: ZINC000144086757
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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