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

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Basic information

EntryDatabase: PDB chemical components / ID: KAX
NameName: 9-[(1~{R},6~{R},8~{R},10~{S},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-18-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0. ...Name: 9-[(1~{R},6~{R},8~{R},10~{S},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-18-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-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: C21H25FN10O9P2 / Number of atoms: 68 / Formula weight: 642.431 / Formal charge: 0
Others

7zxb

Type: non-polymer / PDB classification: HETAIN / Three letter code: KAX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZXB
History
Create componentMay 23, 2022
Modify descriptorAug 22, 2022
Initial releaseNov 29, 2023
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 3.385Nc1ncnc2n(cnc12)[CH]3C[CH]4O[P](O)(=O)OC[CH]5C[CH]([CH](F)[CH]5O[P](O)(=O)OC[CH]4O3)n6cnc7c(N)ncnc67
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3CC4COP(=O)(OC5CC(OC5COP(=O)(OC4C3F)O)n6cnc7c6ncnc7N)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@H]3C[C@@H]4O[P](O)(=O)OC[C@H]5C[C@H]([C@H](F)[C@@H]5O[P](O)(=O)OC[C@H]4O3)n6cnc7c(N)ncnc67
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]4COP(=O)(O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O[C@H]4[C@H]3F)O)n6cnc7c6ncnc7N)O)N

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InChI

InChI 1.06InChI=1S/C21H25FN10O9P2/c22-14-10(31-7-29-15-18(23)25-5-27-20(15)31)1-9-3-37-42(33,34)40-11-2-13(32-8-30-16-19(24)26-6-28-21(16)32)39-12(11)4-38-43(35,36)41-17(9)14/h5-14,17H,1-4H2,(H,33,34)(H,35,36)(H2,23,25,27)(H2,24,26,28)/t9-,10-,11+,12-,13-,14+,17-/m1/s1

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InChIKey

InChI 1.06GDZZWFCZGHMWGL-DRCAKWDSSA-N

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PDB entries

Showing all 1 items

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

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