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- ChemComp-G1L: 3-CHLORO-2,2-DIMETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: G1L
NameName: 3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide

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Chemical information

Composition
Formula: C12H13ClF3NO / Number of atoms: 31 / Formula weight: 279.686 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: G1L
History
Create componentSep 1, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04FC(F)(F)c1ccc(NC(=O)C(C)(C)CCl)cc1
CACTVS 3.341CC(C)(CCl)C(=O)Nc1ccc(cc1)C(F)(F)F
OpenEye OEToolkits 1.5.0CC(C)(CCl)C(=O)Nc1ccc(cc1)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341CC(C)(CCl)C(=O)Nc1ccc(cc1)C(F)(F)F
OpenEye OEToolkits 1.5.0CC(C)(CCl)C(=O)Nc1ccc(cc1)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C12H13ClF3NO/c1-11(2,7-13)10(18)17-9-5-3-8(4-6-9)12(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)

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InChIKey

InChI 1.03QCQZFHOGRCQNIH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide
OpenEye OEToolkits 1.5.03-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide

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PDB entries

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PDB-2i80:
Allosteric inhibition of Staphylococcus aureus D-alanine:D-alanine ligase revealed by crystallographic studies

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