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- ChemComp-O2O: 2-chloranyl-~{N}-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitro... -

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Basic information

EntryDatabase: PDB chemical components / ID: O2O
NameName: 2-chloranyl-~{N}-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide

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Chemical information

Composition
Formula: C21H14ClN3O4 / Number of atoms: 43 / Formula weight: 407.807 / Formal charge: 0
Others

8aqm

Type: non-polymer / PDB classification: HETAIN / Three letter code: O2O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AQM
History
Create componentAug 26, 2022
Initial releaseNov 9, 2022
External linksUniChem / ChemSpider / ChEMBL / 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 3.385Cc1cccc(c1)c2oc3ccc(NC(=O)c4cc(ccc4Cl)[N+]([O-])=O)cc3n2
OpenEye OEToolkits 3.1.0.0Cc1cccc(c1)c2nc3cc(ccc3o2)NC(=O)c4cc(ccc4Cl)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385Cc1cccc(c1)c2oc3ccc(NC(=O)c4cc(ccc4Cl)[N+]([O-])=O)cc3n2
OpenEye OEToolkits 3.1.0.0Cc1cccc(c1)c2nc3cc(ccc3o2)NC(=O)c4cc(ccc4Cl)[N+](=O)[O-]

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InChI

InChI 1.06InChI=1S/C21H14ClN3O4/c1-12-3-2-4-13(9-12)21-24-18-10-14(5-8-19(18)29-21)23-20(26)16-11-15(25(27)28)6-7-17(16)22/h2-11H,1H3,(H,23,26)

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InChIKey

InChI 1.06FTQBNTYNRDNARK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8aqm:
Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 6a)

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