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BioLiP Library

PDB CCD ID: 7D5
Number of entries in BioLiP: 1
Chemical formula: C10 H14 N5 O6 P
InChI: InChI=1S/C10H14N5O6P/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(21-10)2-20-22(17,18)19/h3-6,10,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6-,10-/m1/s1
InChIKey: YHDKOVKCJODYNM-OXOINMOOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)C3C(C(O3)COP(=O)(O)O)CO)N
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H](O3)COP(=O)(O)O)CO)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]3CO
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]3CO
ACDLabs 12.01c1nc(c2c(n1)n(cn2)C3C(C(COP(O)(=O)O)O3)CO)N
Name:[(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl dihydrogen phosphate;
oxetanocin A monophosphate
ZINC: ZINC000003917949
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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