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- ChemComp-G6H: N-{4-methyl-3-[(3-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazi... -

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Basic information

EntryDatabase: PDB chemical components / ID: G6H
NameName: N-{4-methyl-3-[(3-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide

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Chemical information

Composition
Formula: C32H28F3N7O4 / Number of atoms: 74 / Formula weight: 631.604 / Formal charge: 0
Others

3g6h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G6H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G6H
History
Create componentFeb 9, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / 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 10.04FC(F)(F)c1cccc(c1)C(=O)Nc2cc(c(cc2)C)Nc5ncccc5c3ncnc(n3)Nc4cc(OC)c(OC)c(OC)c4
CACTVS 3.341COc1cc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C)cc(OC)c1OC
OpenEye OEToolkits 1.5.0Cc1ccc(cc1Nc2c(cccn2)c3ncnc(n3)Nc4cc(c(c(c4)OC)OC)OC)NC(=O)c5cccc(c5)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341COc1cc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C)cc(OC)c1OC
OpenEye OEToolkits 1.5.0Cc1ccc(cc1Nc2c(cccn2)c3ncnc(n3)Nc4cc(c(c(c4)OC)OC)OC)NC(=O)c5cccc(c5)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C32H28F3N7O4/c1-18-10-11-21(39-30(43)19-7-5-8-20(13-19)32(33,34)35)14-24(18)41-28-23(9-6-12-36-28)29-37-17-38-31(42-29)40-22-15-25(44-2)27(46-4)26(16-22)45-3/h5-17H,1-4H3,(H,36,41)(H,39,43)(H,37,38,40,42)

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InChIKey

InChI 1.03SNOVXGXKOHJZJH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{4-methyl-3-[(3-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide
OpenEye OEToolkits 1.5.0N-[4-methyl-3-[[3-[4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl]pyridin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

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PDB entries

Showing all 1 items

PDB-3g6h:
Src Thr338Ile inhibited in the DFG-Asp-Out conformation

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