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- ChemComp-FGO: [(1S,3R,3aR,6aS)-3-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-5,5-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: FGO
NameName: [(1S,3R,3aR,6aS)-3-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-5,5-bis(oxidanyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-1-yl]methyl [(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2- ...Name: [(1S,3R,3aR,6aS)-3-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-5,5-bis(oxidanyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-1-yl]methyl [(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate

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Chemical information

Composition
Formula: C22H28N7O13P / Number of atoms: 71 / Formula weight: 629.471 / Formal charge: 0
Others

7c0f

Type: non-polymer / PDB classification: HETAIN / Three letter code: FGO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7C0F
History
Create componentMay 12, 2020
Initial releaseMar 10, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](O)[CH](O[CH]4CO)N5C=CC(=O)NC5=O)[CH]6CC(O)(O)C[CH]36
OpenEye OEToolkits 2.0.7c1nc2c(n1C3C4CC(CC4C(O3)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=O)NC6=O)CO)(O)O)N=C(NC2=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO)N5C=CC(=O)NC5=O)[C@H]6CC(O)(O)C[C@@H]36
OpenEye OEToolkits 2.0.7c1nc2c(n1[C@H]3[C@@H]4CC(C[C@@H]4[C@H](O3)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=O)NC6=O)CO)(O)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C22H28N7O13P/c23-20-26-16-13(17(33)27-20)24-7-29(16)18-9-4-22(35,36)3-8(9)11(41-18)6-39-43(37,38)42-15-10(5-30)40-19(14(15)32)28-2-1-12(31)25-21(28)34/h1-2,7-11,14-15,18-19,30,32,35-36H,3-6H2,(H,37,38)(H,25,31,34)(H3,23,26,27,33)/t8-,9+,10+,11+,14+,15+,18+,19+/m0/s1

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InChIKey

InChI 1.03UMWHQRFZYGKEGD-MIHJLMQYSA-N

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PDB entries

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