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- ChemComp-8CQ: 2-oxidanyl-5-[(2~{R})-4-oxidanyl-5-oxidanylidene-2-(1-oxidanylide... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8CQ
NameName: 2-oxidanyl-5-[(2~{R})-4-oxidanyl-5-oxidanylidene-2-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)-3-(phenylcarbonyl)-2~{H}-pyrrol-1-yl]benzoic acid

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Chemical information

Composition
Formula: C26H17NO8 / Number of atoms: 52 / Formula weight: 471.415 / Formal charge: 0
Others

7pwz

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8CQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PWZ
History
Create componentOct 8, 2021
Other modificationDec 2, 2021
Modify descriptorAug 22, 2022
Initial releaseDec 21, 2022
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 3.385OC(=O)c1cc(ccc1O)N2[CH](c3ccc4C(=O)OCc4c3)C(=C(O)C2=O)C(=O)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc4c(c3)COC4=O)c5ccc(c(c5)C(=O)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cc(ccc1O)N2[C@H](c3ccc4C(=O)OCc4c3)C(=C(O)C2=O)C(=O)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3ccc4c(c3)COC4=O)c5ccc(c(c5)C(=O)O)O)O

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InChI

InChI 1.06InChI=1S/C26H17NO8/c28-19-9-7-16(11-18(19)25(32)33)27-21(14-6-8-17-15(10-14)12-35-26(17)34)20(23(30)24(27)31)22(29)13-4-2-1-3-5-13/h1-11,21,28,30H,12H2,(H,32,33)/t21-/m1/s1

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InChIKey

InChI 1.06KRAIUTVUTRGUAY-OAQYLSRUSA-N

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PDB entries

Showing all 1 items

PDB-7pwz:
Crystal structure of 14-3-3 sigma in complex with a C-terminal Estrogen Receptoralpha phosphopeptide, stabilised by Pyrrolidone1 derivative 228

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