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

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Basic information

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

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Chemical information

Composition
Formula: C21H24F2N10O7P2S2 / Number of atoms: 68 / Formula weight: 692.552 / Formal charge: 0
Others

8a2x

Type: non-polymer / PDB classification: HETAIN / Three letter code: KZA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8A2X
History
Create componentJun 8, 2022
Modify descriptorAug 22, 2022
Initial releaseDec 20, 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](S)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](S)(=O)O[CH]4[CH]3F)n6cnc7c(N)ncnc67
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3CC4COP(=O)(OC5C(COP(=O)(OC4C3F)S)OC(C5F)n6cnc7c6ncnc7N)S)N

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SMILES CANONICAL

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

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InChI

InChI 1.06InChI=1S/C21H24F2N10O7P2S2/c22-11-9(32-6-30-13-17(24)26-4-28-19(13)32)1-8-2-36-41(34,43)40-16-10(3-37-42(35,44)39-15(8)11)38-21(12(16)23)33-7-31-14-18(25)27-5-29-20(14)33/h4-12,15-16,21H,1-3H2,(H,34,43)(H,35,44)(H2,24,26,28)(H2,25,27,29)/t8-,9-,10-,11+,12-,15-,16-,21-,41-,42-/m1/s1

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InChIKey

InChI 1.06TYYDPOXHOPCCQR-SWACTAJXSA-N

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PDB entries

Showing all 1 items

PDB-8a2x:
Crystal structure of human STING in complex with 3',3'-c-(2'F,2'dAMP(S)-2'F,2'dAMP(S))

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