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- ChemComp-CV3: (3~{Z})-4-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-1~{H}... -

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Basic information

EntryDatabase: PDB chemical components / ID: CV3
NameName: (3~{Z})-4-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-1~{H}-1,4-benzodiazepine-2,5-dione

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Chemical information

Composition
Formula: C18H13F3N2O2 / Number of atoms: 38 / Formula weight: 346.303 / Formal charge: 0
Others

6k30

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CV3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6K30
History
Create componentMay 20, 2019
Modify model coordinates codeJun 27, 2019
Other modificationSep 17, 2019
Initial releaseMar 18, 2020
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 3.385CN1C(=O)c2ccccc2NC(=O)C1=Cc3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 2.0.7CN1C(=Cc2ccc(cc2)C(F)(F)F)C(=O)Nc3ccccc3C1=O

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)c2ccccc2NC(=O)\C1=C\c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 2.0.7CN1/C(=C\c2ccc(cc2)C(F)(F)F)/C(=O)Nc3ccccc3C1=O

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InChI

InChI 1.03InChI=1S/C18H13F3N2O2/c1-23-15(10-11-6-8-12(9-7-11)18(19,20)21)16(24)22-14-5-3-2-4-13(14)17(23)25/h2-10H,1H3,(H,22,24)/b15-10-

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InChIKey

InChI 1.03NVEJUUHKRHQWHW-GDNBJRDFSA-N

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PDB entries

Showing all 2 items

PDB-6k30:
Binding pose 2 of 2-CF3 bound AsqJ complex

PDB-6kd9:
Binding pose 1 of 2-CF3 bound AsqJ complex

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