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- ChemComp-0F4: 1-(3-{[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-in... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0F4
NameName: 1-(3-{[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-6-yl]amino}phenyl)-3-[3-(trifluoromethyl)phenyl]urea

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Chemical information

Composition
Formula: C27H20F3N5O2 / Number of atoms: 57 / Formula weight: 503.475 / Formal charge: 0
Others

3v5q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0F4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3V5Q
History
Create componentJan 3, 2012
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

ACDLabs 12.01FC(F)(F)c1cc(ccc1)NC(=O)Nc2cccc(c2)Nc3ccc\4c(c3)NC(=O)C/4=C/c5cccn5
CACTVS 3.370FC(F)(F)c1cccc(NC(=O)Nc2cccc(Nc3ccc4c(NC(=O)C4=Cc5[nH]ccc5)c3)c2)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=O)Nc2cccc(c2)Nc3ccc4c(c3)NC(=O)C4=Cc5ccc[nH]5)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370FC(F)(F)c1cccc(NC(=O)Nc2cccc(Nc3ccc\4c(NC(=O)C\4=C\c5[nH]ccc5)c3)c2)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=O)Nc2cccc(c2)Nc3ccc\4c(c3)NC(=O)/C4=C\c5ccc[nH]5)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C27H20F3N5O2/c28-27(29,30)16-4-1-5-18(12-16)33-26(37)34-20-7-2-6-19(13-20)32-21-9-10-22-23(14-17-8-3-11-31-17)25(36)35-24(22)15-21/h1-15,31-32H,(H,35,36)(H2,33,34,37)/b23-14-

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InChIKey

InChI 1.03JCRUDKWPDBIGME-UCQKPKSFSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(3-{[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-6-yl]amino}phenyl)-3-[3-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits 1.7.61-[3-[[(3Z)-2-oxidanylidene-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

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PDB entries

Showing all 1 items

PDB-3v5q:
Discovery of a selective TRK Inhibitor with efficacy in rodent cancer tumor models

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