Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

3OD

Summary
Name:(2S,3S,4R,5S)-2-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-4,5-DIHYDROXYTETRAHYDROFURAN-3-YL ACETATE
Formula:C17 H25 N5 O15 P2
Formal charge:0
Formula weight:601.352 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2S,3S,4R,5S)-2-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-4,5-dihydroxytetrahydrofuran-3-yl acetate (non-preferred name)
OpenEye OEToolkits1.5.0[(2S,3S,4R,5S)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4,5-dihydroxy-oxolan-3-yl] ethanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC4OC(O)C(O)C4OC(=O)C
SMILES_CANONICALCACTVS3.341CC(=O)O[C@H]1[C@@H](O)[C@@H](O)O[C@H]1CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
SMILESCACTVS3.341CC(=O)O[CH]1[CH](O)[CH](O)O[CH]1CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(=O)O[C@@H]1[C@@H](O[C@@H]([C@@H]1O)O)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
SMILESOpenEye OEToolkits1.5.0CC(=O)OC1C(OC(C1O)O)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
InChIInChI1.03InChI=1S/C17H25N5O15P2/c1-6(23)34-13-8(36-17(27)12(13)26)3-33-39(30,31)37-38(28,29)32-2-7-10(24)11(25)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8+,10-,11-,12-,13-,16-,17+/m1/s1
InChIKeyInChI1.03HNHCIVXQBMBKPQ-ARMUENPQSA-N

222415

PDB entries from 2024-07-10

PDB statisticsPDBj update infoContact PDBjnumon