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BioLiP

PDB CCD ID: IUQ
Number of entries in BioLiP: 2
Chemical formula: C11 H14 Cl N5 O
InChI: InChI=1S/C11H14ClN5O/c1-13-9-8-10(16-11(12)15-9)17(6-14-8)7-4-2-3-5-18-7/h6-7H,2-5H2,1H3,(H,13,15,16)
InChIKey: CJMFCWBNWSFXRL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)Cl)n(cn2)[C@@H]3CCCCO3
CACTVS 3.385CNc1nc(Cl)nc2n(cnc12)[CH]3CCCCO3
CACTVS 3.385CNc1nc(Cl)nc2n(cnc12)[C@@H]3CCCCO3
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)Cl)n(cn2)C3CCCCO3
Name:2-chloranyl-~{N}-methyl-9-[(2~{S})-oxan-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).
  • 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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