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- ChemComp-OJC: (2R,3R,3aS,5S,6R,7S,8R,11R,13S,15aR)-2-(6-amino-9H-purin-9-yl)-3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: OJC
NameName: (2R,3R,3aS,5S,6R,7S,8R,11R,13S,15aR)-2-(6-amino-9H-purin-9-yl)-3,6,7,11,13-pentahydroxyoctahydro-2H,5H,11H,13H-5,8-epoxy-11lambda~5~,13lambda~5~-furo[2,3-g][1,3,5,9,2,4]tetraoxadiphosphacyclotetradecine-11,13-dione

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Chemical information

Composition
Formula: C15H21N5O13P2 / Number of atoms: 56 / Formula weight: 541.3 / Formal charge: 0
Others

7uxs

Type: non-polymer / PDB classification: HETAIN / Three letter code: OJC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UXS
History
Create componentMay 6, 2022
Initial releaseSep 7, 2022
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

ACDLabs 12.01Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OP(=O)(O)OCC3OC(OC2C1O)C(O)C3O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH](O[CH]4[CH]3O)[CH](O)[CH]5O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OP(=O)(OCC5C(C(C(O5)O4)O)O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@@H](O[C@H]4[C@H]3O)[C@H](O)[C@@H]5O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)O4)O)O)O)O)O)N

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InChI

InChI 1.03InChI=1S/C15H21N5O13P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)11-6(30-14)2-29-35(26,27)33-34(24,25)28-1-5-8(21)9(22)15(31-5)32-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1

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InChIKey

InChI 1.03NDSLKXAJVDJCEG-ZQSHOCFMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R,3aS,5S,6R,7S,8R,11R,13S,15aR)-2-(6-amino-9H-purin-9-yl)-3,6,7,11,13-pentahydroxyoctahydro-2H,5H,11H,13H-5,8-epoxy-11lambda~5~,13lambda~5~-furo[2,3-g][1,3,5,9,2,4]tetraoxadiphosphacyclotetradecine-11,13-dione
OpenEye OEToolkits 2.0.7(1~{S},3~{S},4~{R},5~{R},7~{R},15~{R},16~{S},17~{R})-5-(6-aminopurin-9-yl)-10,12-bis(oxidanyl)-10,12-bis(oxidanylidene)-2,6,9,11,13,18-hexaoxa-10$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{3,7}]octadecane-4,16,17-triol

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