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BioLiP

PDB CCD ID: RVQ
Number of entries in BioLiP: 6
Chemical formula: C20 H22 Cl2 N8 O
InChI: InChI=1S/C20H22Cl2N8O/c1-11(2)30-10-24-17-18(27-20(28-19(17)30)29-3-5-31-6-4-29)23-9-16-25-14-7-12(21)13(22)8-15(14)26-16/h7-8,10-11H,3-6,9H2,1-2H3,(H,25,26)(H,23,27,28)
InChIKey: DPCUNIIUTMKIKJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)n1cnc2c1nc(nc2NCc3[nH]c4cc(c(cc4n3)Cl)Cl)N5CCOCC5
CACTVS 3.385CC(C)n1cnc2c(NCc3[nH]c4cc(Cl)c(Cl)cc4n3)nc(nc12)N5CCOCC5
Name:~{N}-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-propan-2-yl-purin-6-amine
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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