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- ChemComp-PWB: 3',3'-c-[2'FdAMP-2'FdAM(PS)] -

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Basic information

EntryDatabase: PDB chemical components / ID: PWB
NameName: 3',3'-c-[2'Fdamp-2'Fdam(ps)]
Synonyms: 9-[(1~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3-oxidanyl-3,12-bis(oxidanylidene)-12-sulfanyl-2,4,7,11,13,16-hexaoxa- ...Synonyms: 9-[(1~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3-oxidanyl-3,12-bis(oxidanylidene)-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine

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Chemical information

Composition
Formula: C20H24F2N10O9P2S / Number of atoms: 68 / Formula weight: 680.475 / Formal charge: 2
Others

6ywa

Type: non-polymer / PDB classification: HETAIN / Three letter code: PWB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YWA
History
Create componentApr 29, 2020
Modify chargeApr 30, 2020
Modify synonymsMar 13, 2021
Initial releaseMay 12, 2021
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 3.385[NH3+]c1ncnc2n(cnc12)[CH]3O[CH]4CO[P](S)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3F)n6cnc7c([NH3+])ncnc67
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)S)OC(C5F)n6cnc7c6ncnc7[NH3+])O)F)[NH3+]

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SMILES CANONICAL

CACTVS 3.385[NH3+]c1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](S)(=O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[C@H]3F)n6cnc7c([NH3+])ncnc67
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](COP(=O)(O4)S)O[C@H]([C@@H]5F)n6cnc7c6ncnc7[NH3+])O)F)[NH3+]

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InChI

InChI 1.03InChI=1S/C20H22F2N10O9P2S/c21-9-13-8(39-19(9)31-5-29-11-15(23)25-3-27-17(11)31)2-37-43(35,44)41-14-7(1-36-42(33,34)40-13)38-20(10(14)22)32-6-30-12-16(24)26-4-28-18(12)32/h3-10,13-14,19-20H,1-2H2,(H,33,34)(H,35,44)(H2,23,25,27)(H2,24,26,28)/p+2/t7-,8-,9-,10-,13-,14-,19-,20-,43-/m1/s1

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InChIKey

InChI 1.03ACFLUKTZBKNITE-VIORMFSVSA-P

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PDB entries

Showing all 2 items

PDB-6ywa:
Human REF STING in complex with 3',3'-c-[2'FdAMP-2'FdAM(PS)]

PDB-6ywb:
Human wtSTING in complex with 3',3'-c-[2'FdAMP-2'FdAM(PS)]

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