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BioLiP

PDB CCD ID: DBM
Number of entries in BioLiP: 3
Chemical formula: C12 H16 N4 O4
InChI: InChI=1S/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-9(19)8(18)10(20-12)6(2)17/h3-4,6,8-10,12,17-19H,1-2H3/t6-,8+,9-,10-,12-/m1/s1
InChIKey: XJZDIUOABWMPLZ-FHQKJXBVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(C)ncnc23
CACTVS 3.341C[C@@H](O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(C)ncnc23
OpenEye OEToolkits 1.5.0Cc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)[C@@H](C)O)O)O
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)C(O)C)C
OpenEye OEToolkits 1.5.0Cc1c2c(ncn1)n(cn2)C3C(C(C(O3)C(C)O)O)O
Name:9-(6-DEOXY-BETA-D-ALLOFURANOSYL)-6-METHYLPURINE
DrugBank: DB03952
ZINC: ZINC000006521062
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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