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- ChemComp-HOT: 3-[[4-imidazol-1-yl-6-(4-oxidanylpiperidin-1-yl)-1,3,5-triazin-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: HOT
NameName: 3-[[4-imidazol-1-yl-6-(4-oxidanylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide

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Chemical information

Composition
Formula: C26H25F3N8O2 / Number of atoms: 64 / Formula weight: 538.524 / Formal charge: 0
Others

6q7d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HOT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q7D
History
Create componentDec 14, 2018
Initial releaseJan 15, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CCC(O)CC4)C(=O)Nc5cccc(c5)C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2nc(nc(n2)N3CCC(CC3)O)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CCC(O)CC4)C(=O)Nc5cccc(c5)C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2nc(nc(n2)N3CCC(CC3)O)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C26H25F3N8O2/c1-16-5-6-17(22(39)31-19-4-2-3-18(14-19)26(27,28)29)13-21(16)32-23-33-24(36-10-7-20(38)8-11-36)35-25(34-23)37-12-9-30-15-37/h2-6,9,12-15,20,38H,7-8,10-11H2,1H3,(H,31,39)(H,32,33,34,35)

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InChIKey

InChI 1.03ZHVJHWWEVILTJQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6q7d:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative ATDL13

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