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- ChemComp-VLO: [[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-pur... -

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Basic information

EntryDatabase: PDB chemical components / ID: VLO
NameName: [[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-[[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(6-oxidanylidene-1~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl- ...Name: [[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-[[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(6-oxidanylidene-1~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

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Chemical information

Composition
Formula: C20H27N9O21P4 / Number of atoms: 81 / Formula weight: 853.371 / Formal charge: 0
Others

8eae

Type: non-polymer / PDB classification: HETAIN / Three letter code: VLO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8EAE
History
Create componentAug 30, 2022
Initial releaseOct 25, 2023
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 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6C(=O)NC=Nc56
OpenEye OEToolkits 2.0.7c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4n5cnc6c5N=C(NC6=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)N=CNC2=O

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC=Nc56
OpenEye OEToolkits 2.0.7c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4n5cnc6c5N=C(NC6=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)N=CNC2=O

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InChI

InChI 1.06InChI=1S/C20H27N9O21P4/c21-20-26-15-9(17(34)27-20)25-5-29(15)19-13(11(31)7(47-19)2-45-53(40,41)50-54(42,43)49-51(35,36)37)48-52(38,39)44-1-6-10(30)12(32)18(46-6)28-4-24-8-14(28)22-3-23-16(8)33/h3-7,10-13,18-19,30-32H,1-2H2,(H,38,39)(H,40,41)(H,42,43)(H,22,23,33)(H2,35,36,37)(H3,21,26,27,34)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1

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InChIKey

InChI 1.06QIEFBLFMZQEZSF-INFSMZHSSA-N

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PDB entries

Showing all 1 items

PDB-8eae:
Structure of Ternary Complex of cGAS with dsDNA and Bound 5-pppG(2,5)pI

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