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- ChemComp-O64: 2-chloro-N-[(1S)-1-formylpropyl]-3-(trifluoromethyl)benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: O64
NameName: 2-chloro-N-[(1S)-1-formylpropyl]-3-(trifluoromethyl)benzamide

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Chemical information

Composition
Formula: C12H11ClF3NO2 / Number of atoms: 30 / Formula weight: 293.669 / Formal charge: 0
Others

3ovx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O64 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OVX
History
Create componentSep 20, 2010
Modify descriptorJun 4, 2011
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

ACDLabs 12.01FC(F)(F)c1cccc(C(=O)NC(C=O)CC)c1Cl
CACTVS 3.370CC[CH](NC(=O)c1cccc(c1Cl)C(F)(F)F)C=O
OpenEye OEToolkits 1.7.0CCC(C=O)NC(=O)c1cccc(c1Cl)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370CC[C@H](NC(=O)c1cccc(c1Cl)C(F)(F)F)C=O
OpenEye OEToolkits 1.7.0CC[C@@H](C=O)NC(=O)c1cccc(c1Cl)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C12H11ClF3NO2/c1-2-7(6-18)17-11(19)8-4-3-5-9(10(8)13)12(14,15)16/h3-7H,2H2,1H3,(H,17,19)/t7-/m0/s1

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InChIKey

InChI 1.03NPWUKONGKBALPD-ZETCQYMHSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-chloro-N-[(2S)-1-oxobutan-2-yl]-3-(trifluoromethyl)benzamide
OpenEye OEToolkits 1.7.02-chloro-N-[(2S)-1-oxobutan-2-yl]-3-(trifluoromethyl)benzamide

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PDB entries

Showing all 1 items

PDB-3ovx:
Cathepsin S in complex with a covalent inhibitor with an aldehyde warhead

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