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- ChemComp-6VQ: [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6VQ
NameName: [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-3~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl] [[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7- ...Name: [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-3~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl] [[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-3~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate

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Chemical information

Composition
Formula: C22H34N10O19P4S2 / Number of atoms: 91 / Formula weight: 930.586 / Formal charge: 2
Others

5kq4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6VQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KQ4
History
Create componentJul 6, 2016
Initial releaseOct 5, 2016
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[n+]1cn([CH]2O[CH](CO[P](S)(=O)O[P](O)(=O)O[P](O)(=O)O[P](S)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4c[n+](C)c5C(=O)N=C(N)Nc45)[CH](O)[CH]2O)c6NC(=NC(=O)c16)N
OpenEye OEToolkits 2.0.5C[n+]1cn(c2c1C(=O)N=C(N2)N)C3C(C(C(O3)COP(=O)(OP(=O)(O)OP(=O)(O)OP(=O)(OCC4C(C(C(O4)n5c[n+](c6c5NC(=NC6=O)N)C)O)O)S)S)O)O

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SMILES CANONICAL

CACTVS 3.385C[n+]1cn([C@@H]2O[C@H](CO[P@](S)(=O)O[P](O)(=O)O[P](O)(=O)O[P@@](S)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4c[n+](C)c5C(=O)N=C(N)Nc45)[C@@H](O)[C@H]2O)c6NC(=NC(=O)c16)N
OpenEye OEToolkits 2.0.5C[n+]1cn(c2c1C(=O)N=C(N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(OP(=O)(O)OP(=O)(O)O[P@@](=O)(OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5c[n+](c6c5NC(=NC6=O)N)C)O)O)S)S)O)O

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InChI

InChI 1.03InChI=1S/C22H32N10O19P4S2/c1-29-5-31(15-9(29)17(37)27-21(23)25-15)19-13(35)11(33)7(47-19)3-45-54(43,56)50-52(39,40)49-53(41,42)51-55(44,57)46-4-8-12(34)14(36)20(48-8)32-6-30(2)10-16(32)26-22(24)28-18(10)38/h5-8,11-14,19-20,33-36H,3-4H2,1-2H3,(H8-2,23,24,25,26,27,28,37,38,39,40,41,42,43,44,56,57)/p+2/t7-,8-,11-,12-,13-,14-,19-,20-,54-,55-/m1/s1

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InChIKey

InChI 1.03SZQMTBAJCPCVLP-BZDQESSTSA-P

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-3~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl] [[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-3~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate

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PDB entries

Showing all 2 items

PDB-5kq4:
Crystal structure of S. pombe Dcp1/Dcp2 in complex with H. sapiens PNRC2 and synthetic cap analog

PDB-6am0:
Crystal structure of K. lactis Edc1-Dcp1-Dcp2-Edc3 decapping complex with synthetic cap substrate analog

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