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BioLiP

PDB CCD ID: VPT
Number of entries in BioLiP: 2
Chemical formula: C20 H20 N6 O8 S
InChI: InChI=1S/C20H20N6O8S/c1-2-6-32-12-5-3-4-11(7-12)19(29)25-35(30,31)33-8-13-15(27)16(28)20(34-13)26-10-24-14-17(21)22-9-23-18(14)26/h1,3-5,7,9-10,13,15-16,20,27-28H,6,8H2,(H,25,29)(H2,21,22,23)/t13-,15-,16-,20-/m1/s1
InChIKey: CEBNTACPQUEIBR-KHTYJDQRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C#CCOc1cccc(c1)C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4cccc(OCC#C)c4)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4cccc(OCC#C)c4)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7C#CCOc1cccc(c1)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
Name:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-(3-prop-2-ynoxyphenyl)carbonylsulfamate
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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