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- ChemComp-C7G: [(2~{R},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-[(2~{S},3~{S},... -

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Basic information

EntryDatabase: PDB chemical components / ID: C7G
NameName: [(2~{R},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-[(2~{S},3~{S},4~{S},5~{S})-5-[[[[(2~{R},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy- ...Name: [(2~{R},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-[(2~{S},3~{S},4~{S},5~{S})-5-[[[[(2~{R},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate
Synonyms: DIADPR

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Chemical information

Composition
Formula: C25H36N10O23P4 / Number of atoms: 98 / Formula weight: 968.502 / Formal charge: 0
Others

6b09

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C7G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B09
History
Create componentSep 15, 2017
Initial releaseJan 9, 2019
Modify synonymsMar 1, 2021
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 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O[CH]5[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O[CH]5n6cnc7c(N)ncnc67)[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)OC5C(C(OC5n6cnc7c6ncnc7N)COP(=O)(O)OP(=O)(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[C@H]5[C@@H](O)[C@@H](CO[P](O)(=O)O[P](O)(O)=O)O[C@@H]5n6cnc7c(N)ncnc67)[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)O[C@H]5[C@H]([C@H](O[C@@H]5n6cnc7c6ncnc7N)COP(=O)(O)OP(=O)(O)O)O)O)O)O)O)N

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InChI

InChI 1.03InChI=1S/C25H36N10O23P4/c26-19-11-21(30-4-28-19)34(6-32-11)23-16(39)13(36)8(53-23)1-51-61(46,47)58-62(48,49)52-2-9-14(37)17(40)25(55-9)56-18-15(38)10(3-50-60(44,45)57-59(41,42)43)54-24(18)35-7-33-12-20(27)29-5-31-22(12)35/h4-10,13-18,23-25,36-40H,1-3H2,(H,44,45)(H,46,47)(H,48,49)(H2,26,28,30)(H2,27,29,31)(H2,41,42,43)/t8-,9+,10-,13+,14-,15+,16+,17+,18+,23+,24+,25+/m1/s1

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InChIKey

InChI 1.03CSEMRHUJDKFXPV-OATIKAJMSA-N

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PDB entries

Showing all 1 items

PDB-6b09:
Crystal structure of HsNUDT16 in complex with diADPR (soaked)

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