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- ChemComp-C7V: 4-methyl-N-(1-{[4-(trifluoromethyl)phenyl]methyl}-1H-indazol-3-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: C7V
NameName: 4-methyl-N-(1-{[4-(trifluoromethyl)phenyl]methyl}-1H-indazol-3-yl)-1,2-oxazole-5-carboxamide

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Chemical information

Composition
Formula: C20H15F3N4O2 / Number of atoms: 44 / Formula weight: 400.354 / Formal charge: 0
Others

6b0t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C7V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B0T
History
Create componentSep 18, 2017
Initial releaseApr 18, 2018
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01c1cc(C(F)(F)F)ccc1Cn3nc(NC(=O)c2oncc2C)c4ccccc34
CACTVS 3.385Cc1cnoc1C(=O)Nc2nn(Cc3ccc(cc3)C(F)(F)F)c4ccccc24
OpenEye OEToolkits 2.0.6Cc1cnoc1C(=O)Nc2c3ccccc3n(n2)Cc4ccc(cc4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1cnoc1C(=O)Nc2nn(Cc3ccc(cc3)C(F)(F)F)c4ccccc24
OpenEye OEToolkits 2.0.6Cc1cnoc1C(=O)Nc2c3ccccc3n(n2)Cc4ccc(cc4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H15F3N4O2/c1-12-10-24-29-17(12)19(28)25-18-15-4-2-3-5-16(15)27(26-18)11-13-6-8-14(9-7-13)20(21,22)23/h2-10H,11H2,1H3,(H,25,26,28)

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InChIKey

InChI 1.03KHOZFUGNWQHUQI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-methyl-N-(1-{[4-(trifluoromethyl)phenyl]methyl}-1H-indazol-3-yl)-1,2-oxazole-5-carboxamide
OpenEye OEToolkits 2.0.64-methyl-~{N}-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-6b0t:
Structural Insights into the Induced-fit Inhibition of Fascin by a Small Molecule

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