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- ChemComp-R4T: 9-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: R4T
NameName: 9-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa- ...Name: 9-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine

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Chemical information

Composition
Formula: C20H24F2N10O8P2S2 / Number of atoms: 68 / Formula weight: 696.541 / Formal charge: 2
Others

7a90

Type: non-polymer / PDB classification: HETAIN / Three letter code: R4T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A90
History
Create componentSep 2, 2020
Modify atom idSep 29, 2021
Initial releaseOct 6, 2021
External linksUniChem / ChemSpider / SureChEMBL / 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 3.385[NH3+]c1ncnc2n(cnc12)[CH]3O[CH]4CO[P](S)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](S)(=O)O[CH]4[CH]3F)n6cnc7c([NH3+])ncnc67
OpenEye OEToolkits 3.1.0.0c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)S)OC(C5F)n6cnc7c6ncnc7[NH3+])S)F)[NH3+]

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SMILES CANONICAL

CACTVS 3.385[NH3+]c1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](S)(=O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P@](S)(=O)O[C@H]4[C@H]3F)n6cnc7c([NH3+])ncnc67
OpenEye OEToolkits 3.1.0.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O[C@@H]5[C@@H](CO[P@](=O)(O4)S)O[C@H]([C@@H]5F)n6cnc7c6ncnc7[NH3+])S)F)[NH3+]

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InChI

InChI 1.03InChI=1S/C20H22F2N10O8P2S2/c21-9-13-7(37-19(9)31-5-29-11-15(23)25-3-27-17(11)31)1-35-41(33,43)40-14-8(2-36-42(34,44)39-13)38-20(10(14)22)32-6-30-12-16(24)26-4-28-18(12)32/h3-10,13-14,19-20H,1-2H2,(H,33,43)(H,34,44)(H2,23,25,27)(H2,24,26,28)/t7-,8-,9-,10-,13-,14-,19-,20-,41-,42-/m1/s1

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InChIKey

InChI 1.03IAOSONHXVQMOMS-WLDRUBBVSA-N

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PDB entries

Showing all 1 items

PDB-7a90:
WT STING in complex with 3',3'-c-di[2'FdAM(PS)]

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