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- ChemComp-QBJ: 4-{5-[(1Z)-3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: QBJ
NameName: 4-{5-[(1Z)-3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}prop-1-en-1-yl]-6-methoxy-1-benzothiophen-2-yl}-4-oxobutanoic acid

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Chemical information

Composition
Formula: C29H26O9S2 / Number of atoms: 66 / Formula weight: 582.641 / Formal charge: 0
Others

6ul0

Type: non-polymer / PDB classification: HETAIN / Three letter code: QBJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UL0
History
Create componentOct 10, 2019
Initial releaseAug 19, 2020
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

ACDLabs 12.01OC(CCC(=O)c1sc2c(c1)cc(c(c2)OC)OC[C@H]=[C@H]c4cc3cc(C(CCC(=O)O)=O)sc3cc4OC)=O
CACTVS 3.385COc1cc2sc(cc2cc1OCC=Cc3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
OpenEye OEToolkits 2.0.7COc1cc2c(cc1C=CCOc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C(=O)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385COc1cc2sc(cc2cc1OC\C=C/c3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
OpenEye OEToolkits 2.0.7COc1cc2c(cc1/C=C\COc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C(=O)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C29H26O9S2/c1-36-21-14-24-17(12-26(39-24)19(30)5-7-28(32)33)10-16(21)4-3-9-38-23-11-18-13-27(20(31)6-8-29(34)35)40-25(18)15-22(23)37-2/h3-4,10-15H,5-9H2,1-2H3,(H,32,33)(H,34,35)/b4-3-

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InChIKey

InChI 1.03UVEPEZVZXOBRFP-ARJAWSKDSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{5-[(1Z)-3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}prop-1-en-1-yl]-6-methoxy-1-benzothiophen-2-yl}-4-oxobutanoic acid
OpenEye OEToolkits 2.0.74-[6-methoxy-5-[(~{Z})-3-[[6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzothiophen-5-yl]oxy]prop-1-enyl]-1-benzothiophen-2-yl]-4-oxidanylidene-butanoic acid

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PDB entries

Showing all 1 items

PDB-6ul0:
STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 4

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