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- ChemComp-HO8: 3-[(4-imidazol-1-yl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: HO8
NameName: 3-[(4-imidazol-1-yl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide

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Chemical information

Composition
Formula: C25H23F3N8O2 / Number of atoms: 61 / Formula weight: 524.498 / Formal charge: 0
Others

6q7g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HO8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q7G
History
Create componentDec 14, 2018
Initial releaseJan 15, 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 3.385Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CCOCC4)C(=O)Nc5cccc(c5)C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2nc(nc(n2)N3CCOCC3)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CCOCC4)C(=O)Nc5cccc(c5)C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2nc(nc(n2)N3CCOCC3)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C25H23F3N8O2/c1-16-5-6-17(21(37)30-19-4-2-3-18(14-19)25(26,27)28)13-20(16)31-22-32-23(35-9-11-38-12-10-35)34-24(33-22)36-8-7-29-15-36/h2-8,13-15H,9-12H2,1H3,(H,30,37)(H,31,32,33,34)

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InChIKey

InChI 1.03AAEATOJNNUJMHY-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6q7g:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative ATHA01

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