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- ChemComp-W78: 3-[(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: W78
NameName: 3-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9-fluoranyl-18-oxidanyl-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa- ...Name: 3-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9-fluoranyl-18-oxidanyl-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-6~{H}-imidazo[4,5-d]pyridazin-7-one

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Chemical information

Composition
Formula: C20H22FN9O10P2S2 / Number of atoms: 66 / Formula weight: 693.519 / Formal charge: 0
Others

8p01

Type: non-polymer / PDB classification: HETAIN / Three letter code: W78 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8P01
History
Create componentMay 9, 2023
Initial releaseJul 26, 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]3O[CH]4CO[P](S)(=O)O[CH]5[CH](O)[CH](CO[P](S)(=O)O[CH]4[CH]3F)O[CH]5n6cnc7C(=O)NN=Cc67
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C(C(COP(=O)(O4)S)OC5n6cnc7c6C=NNC7=O)O)S)F)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](S)(=O)O[C@@H]5[C@H](O)[C@@H](CO[P@](S)(=O)O[C@H]4[C@H]3F)O[C@H]5n6cnc7C(=O)NN=Cc67
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O[C@@H]5[C@@H]([C@@H](CO[P@](=O)(O4)S)O[C@H]5n6cnc7c6C=NNC7=O)O)S)F)N

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InChI

InChI 1.06InChI=1S/C20H22FN9O10P2S2/c21-10-14-9(38-19(10)30-6-26-12-16(22)23-4-24-17(12)30)3-36-42(34,44)40-15-13(31)8(2-35-41(33,43)39-14)37-20(15)29-5-25-11-7(29)1-27-28-18(11)32/h1,4-6,8-10,13-15,19-20,31H,2-3H2,(H,28,32)(H,33,43)(H,34,44)(H2,22,23,24)/t8-,9-,10-,13-,14-,15-,19-,20-,41-,42-/m1/s1

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InChIKey

InChI 1.06DAWAAQFAHQWLHI-UWLLIWRMSA-N

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PDB entries

Showing all 1 items

PDB-8p01:
Crystal structure of human STING ectodomain in complex with BI 7446, a potent cyclic dinucleotide STING agonist with broad-spectrum variant activity for the treatment of cancer

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