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- ChemComp-VCB: (2~{R})-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]-2-phenyl-e... -

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Basic information

EntryDatabase: PDB chemical components / ID: VCB
NameName: (2~{R})-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]-2-phenyl-ethanoic acid

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Chemical information

Composition
Formula: C22H15NO4 / Number of atoms: 42 / Formula weight: 357.359 / Formal charge: 0
Others

7off

Type: non-polymer / PDB classification: HETAIN / Three letter code: VCB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OFF
History
Create componentMay 5, 2021
Initial releaseNov 2, 2022
External linksUniChem / ChemSpider / PubChem / ZINC / 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)[CH](NC(=O)c1cccc2C(=O)c3ccccc3c12)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(C(=O)O)NC(=O)c2cccc3c2-c4ccccc4C3=O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H](NC(=O)c1cccc2C(=O)c3ccccc3c12)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H](C(=O)O)NC(=O)c2cccc3c2-c4ccccc4C3=O

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InChI

InChI 1.03InChI=1S/C22H15NO4/c24-20-15-10-5-4-9-14(15)18-16(20)11-6-12-17(18)21(25)23-19(22(26)27)13-7-2-1-3-8-13/h1-12,19H,(H,23,25)(H,26,27)/t19-/m1/s1

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InChIKey

InChI 1.03JJNHPDOJBUAQDZ-LJQANCHMSA-N

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PDB entries

Showing all 1 items

PDB-7off:
Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction

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