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- ChemComp-OK6: 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})... -

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Basic information

EntryDatabase: PDB chemical components / ID: OK6
NameName: 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-(4-azanyl-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa- ...Name: 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-(4-azanyl-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one
Synonyms: 2',3'-cyclic-GMP-7-deazaphenyl-AMP

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Chemical information

Composition
Formula: C27H29N9O13P2 / Number of atoms: 80 / Formula weight: 749.519 / Formal charge: 0
Others

8a2h

Type: non-polymer / PDB classification: HETAIN / Three letter code: OK6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8A2H
History
Create componentSep 13, 2022
Initial releaseOct 12, 2022
Modify formulaMay 15, 2023
External linksUniChem / ChemSpider / ChEMBL / 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]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]3[CH]4O)n6cc(c7ccccc7)c8c(N)ncnc68
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cn(c3c2c(ncn3)N)C4C(C5C(O4)COP(=O)(OC6C(C(COP(=O)(O5)O)OC6n7cnc8c7N=C(NC8=O)N)O)O)O

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@@H]3[C@@H]4O)n6cc(c7ccccc7)c8c(N)ncnc68
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cn(c3c2c(ncn3)N)[C@H]4[C@@H]([C@H]5[C@H](O4)COP(=O)(O[C@@H]6[C@@H]([C@@H](COP(=O)(O5)O)O[C@H]6n7cnc8c7N=C(NC8=O)N)O)O)O

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InChI

InChI 1.06InChI=1S/C27H29N9O13P2/c28-21-15-12(11-4-2-1-3-5-11)6-35(22(15)31-9-30-21)25-18(38)19-14(47-25)8-45-51(42,43)49-20-17(37)13(7-44-50(40,41)48-19)46-26(20)36-10-32-16-23(36)33-27(29)34-24(16)39/h1-6,9-10,13-14,17-20,25-26,37-38H,7-8H2,(H,40,41)(H,42,43)(H2,28,30,31)(H3,29,33,34,39)/t13-,14-,17-,18-,19-,20-,25-,26-/m1/s1

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InChIKey

InChI 1.06FBIPVHNFXGBUQO-RTZOWOBBSA-N

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PDB entries

Showing all 1 items

PDB-8a2h:
human STING in complex with 2',3'-cyclic-GMP-7-deazaphenyl-AMP

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