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BioLiP

PDB CCD ID: HGV
Number of entries in BioLiP: 1
Chemical formula: C12 H20 N5 O11 P3
InChI: InChI=1S/C12H20N5O11P3/c1-6(29(19,20)21)30(22,23)28-31(24,25)26-3-8-7(18)2-9(27-8)17-5-16-10-11(13)14-4-15-12(10)17/h4-9,18H,2-3H2,1H3,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t6-,7-,8+,9+/m0/s1
InChIKey: XGUYUUUETUJOLT-RBXMUDONSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3c(N)ncnc23
CACTVS 3.385C[CH]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH](C[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.6C[C@@H](P(=O)(O)O)P(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)n2cnc3c2ncnc3N)O
OpenEye OEToolkits 2.0.6CC(P(=O)(O)O)P(=O)(O)OP(=O)(O)OCC1C(CC(O1)n2cnc3c2ncnc3N)O
ACDLabs 12.01P(=O)(O)(OP(O)(C(C)P(O)(O)=O)=O)OCC3OC(n1cnc2c1ncnc2N)CC3O
Name:2'-deoxy-5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]adenosine
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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