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- ChemComp-HQG: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidany... -

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Basic information

EntryDatabase: PDB chemical components / ID: HQG
NameName: [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate

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Chemical information

Composition
Formula: C15H24N5O17P3 / Number of atoms: 64 / Formula weight: 639.296 / Formal charge: 0
Others

6e3a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HQG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6E3A
History
Create componentJul 16, 2018
Initial releaseMar 20, 2019
External linksUniChem / ChemSpider / ChEBI / Metabolights / Nikkaji / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C2(C(C(C(COP(O)(=O)OP(O)(=O)OCC1C(C(C(OP(=O)(O)O)O1)O)O)O2)O)O)n3c4c(nc3)c(ncn4)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O[P](O)(O)=O)[CH](O)[CH]4O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)OP(=O)(O)O)O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H](O[P](O)(O)=O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)OP(=O)(O)O)O)O)O)O)N

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InChI

InChI 1.03InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

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InChIKey

InChI 1.03CUNFRFHBHMFVPH-KEOHHSTQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-3,4-dihydroxy-5-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 2.0.6[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate

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PDB entries

Showing all 5 items

PDB-6e3a:
tRNA 2'-phosphotransferase

PDB-6ede:
tRNA 2'-phosphotransferase

PDB-7yw2:
Crystal structure of tRNA 2'-phosphotransferase from Mus musculus

PDB-7yw3:
Crystal structure of tRNA 2'-phosphotransferase from Homo sapiens

PDB-8tg3:
tRNA 2'-phosphotransferase (Tpt1) from Aeropyrum pernix in complex with ADP-ribose-1" -phosphate

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