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- ChemComp-QAV: 4,4'-[propane-1,3-diylbis(6-methoxy-1-benzothiene-5,2-diyl)]bis(4... -

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Basic information

EntryDatabase: PDB chemical components / ID: QAV
NameName: 4,4'-[propane-1,3-diylbis(6-methoxy-1-benzothiene-5,2-diyl)]bis(4-oxobutanoic acid)

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Chemical information

Composition
Formula: C29H28O8S2 / Number of atoms: 67 / Formula weight: 568.658 / Formal charge: 0
Others

6uku

Type: non-polymer / PDB classification: HETAIN / Three letter code: QAV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UKU
History
Create componentOct 10, 2019
Initial releaseAug 19, 2020
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

ACDLabs 12.01OC(CCC(=O)c1sc2cc(OC)c(cc2c1)CCCc4cc3cc(sc3cc4OC)C(CCC(O)=O)=O)=O
CACTVS 3.385COc1cc2sc(cc2cc1CCCc3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
OpenEye OEToolkits 2.0.7COc1cc2c(cc1CCCc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C(=O)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385COc1cc2sc(cc2cc1CCCc3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
OpenEye OEToolkits 2.0.7COc1cc2c(cc1CCCc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C(=O)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C29H28O8S2/c1-36-22-14-24-18(12-26(38-24)20(30)6-8-28(32)33)10-16(22)4-3-5-17-11-19-13-27(21(31)7-9-29(34)35)39-25(19)15-23(17)37-2/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)

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InChIKey

InChI 1.03SSYYPCWAUQMVJQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014,4'-[propane-1,3-diylbis(6-methoxy-1-benzothiene-5,2-diyl)]bis(4-oxobutanoic acid)
OpenEye OEToolkits 2.0.74-[6-methoxy-5-[3-[6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzothiophen-5-yl]propyl]-1-benzothiophen-2-yl]-4-oxidanylidene-butanoic acid

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PDB entries

Showing all 1 items

PDB-6uku:
STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 3

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