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- ChemComp-K43: 9-[(1~{R},6~{R},8~{R},9~{S},10~{R},15~{R},17~{R},18~{S})-17-(6-am... -

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Basic information

EntryDatabase: PDB chemical components / ID: K43
NameName: 9-[(1~{R},6~{R},8~{R},9~{S},10~{R},15~{R},17~{R},18~{S})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,11,13-tetraoxa-3$l^{5},12$l^{5}- ...Name: 9-[(1~{R},6~{R},8~{R},9~{S},10~{R},15~{R},17~{R},18~{S})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,11,13-tetraoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine
Synonyms: 3',3'-c-di-(2'F,2'dAMP)

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Chemical information

Composition
Formula: C22H26F2N10O8P2 / Number of atoms: 70 / Formula weight: 658.448 / Formal charge: 0
Others

7zwl

Type: non-polymer / PDB classification: HETAIN / Three letter code: K43 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZWL
History
Create componentMay 19, 2022
Modify descriptorAug 22, 2022
Initial releaseNov 29, 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 3.385Nc1ncnc2n(cnc12)[CH]3C[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](C[CH]5CO[P](O)(=O)O[CH]4[CH]3F)n6cnc7c(N)ncnc67
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3CC4COP(=O)(OC5C(CC(C5F)n6cnc7c6ncnc7N)COP(=O)(OC4C3F)O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3C[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](F)[C@@H](C[C@@H]5CO[P](O)(=O)O[C@H]4[C@H]3F)n6cnc7c(N)ncnc67
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]4COP(=O)(O[C@@H]5[C@H](C[C@H]([C@@H]5F)n6cnc7c6ncnc7N)COP(=O)(O[C@H]4[C@H]3F)O)O)N

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InChI

InChI 1.06InChI=1S/C22H26F2N10O8P2/c23-13-11(33-7-31-15-19(25)27-5-29-21(15)33)1-9-3-39-43(35,36)42-18-10(4-40-44(37,38)41-17(9)13)2-12(14(18)24)34-8-32-16-20(26)28-6-30-22(16)34/h5-14,17-18H,1-4H2,(H,35,36)(H,37,38)(H2,25,27,29)(H2,26,28,30)/t9-,10-,11-,12-,13+,14+,17-,18-/m1/s1

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InChIKey

InChI 1.06WIKMGYCWQYAWTF-SSMVINTDSA-N

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PDB entries

Showing all 1 items

PDB-7zwl:
Crystal structure of human STING in complex with 3',3'-c-di-(2'F,2'dAMP)

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