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BioLiP

PDB CCD ID: GZF
Number of entries in BioLiP: 1
Chemical formula: C10 H15 N5 O10 P2 S
InChI: InChI=1S/C10H15N5O10P2S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(24-9)1-23-26(19,20)25-27(21,22)28/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H2,21,22,28)(H3,11,13,14,18)/t3-,5+,6+,9+/m1/s1
InChIKey: QJXJXBXFIOTYHB-KHLHZJAASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nc(O)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O)c2n1
CACTVS 3.385Nc1nc(O)c2ncn([C@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=S)[C@H](O)[C@@H]3O)c2n1
OpenEye OEToolkits 2.0.7c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=S)(O)O)O)O)nc(nc2O)N
OpenEye OEToolkits 2.0.7c1nc2c(n1[C@@H]3[C@H]([C@H]([C@H](O3)COP(=O)(O)OP(=S)(O)O)O)O)nc(nc2O)N
Name:[(2R,3R,4S,5S)-5-(2-azanyl-6-oxidanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl bis(oxidanyl)phosphinothioyl hydrogen phosphate
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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