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- ChemComp-VZ6: 9-[(1~{S},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-8-(6-ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: VZ6
NameName: 9-[(1~{S},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}- ...Name: 9-[(1~{S},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one

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Chemical information

Composition
Formula: C21H23F2N9O10P2 / Number of atoms: 67 / Formula weight: 661.406 / Formal charge: 0
Others

8orw

Type: non-polymer / PDB classification: HETAIN / Three letter code: VZ6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8ORW
History
Create componentApr 17, 2023
Initial releaseDec 20, 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]3O[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](CO[P](O)(=O)O[CH]4[CH]3F)C[CH]5n6cnc7C(=O)NC=Nc67
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C(CC(C5F)COP(=O)(O4)O)n6cnc7c6N=CNC7=O)O)F)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@@H]5[C@H](F)[C@@H](CO[P](O)(=O)O[C@H]4[C@H]3F)C[C@H]5n6cnc7C(=O)NC=Nc67
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O[C@H]5[C@@H](C[C@@H]([C@H]5F)COP(=O)(O4)O)n6cnc7c6N=CNC7=O)O)F)N

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InChI

InChI 1.06InChI=1S/C21H23F2N9O10P2/c22-11-8-1-9(31-6-30-14-19(31)27-5-28-20(14)33)15(11)41-44(36,37)39-3-10-16(42-43(34,35)38-2-8)12(23)21(40-10)32-7-29-13-17(24)25-4-26-18(13)32/h4-12,15-16,21H,1-3H2,(H,34,35)(H,36,37)(H2,24,25,26)(H,27,28,33)/t8-,9-,10-,11-,12-,15+,16-,21-/m1/s1

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InChIKey

InChI 1.06QBIOYLVMQXGNNG-PKISWWTFSA-N

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PDB entries

Showing all 2 items

PDB-8orv:
Crystal structure of monkeypox virus poxin in complex with the STING agonist MD1203

PDB-8orw:
Crystal structure of human STING in complex with the agonist MD1203

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