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- ChemComp-HO5: 3-[[4-imidazol-1-yl-6-[(3~{S})-3-oxidanylpyrrolidin-1-yl]-1,3,5-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: HO5
NameName: 3-[[4-imidazol-1-yl-6-[(3~{S})-3-oxidanylpyrrolidin-1-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

6q7b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HO5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q7B
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)N4CC[CH](O)C4)C(=O)Nc5cccc(c5)C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2nc(nc(n2)N3CCC(C3)O)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CC[C@H](O)C4)C(=O)Nc5cccc(c5)C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2nc(nc(n2)N3CC[C@@H](C3)O)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C25H23F3N8O2/c1-15-5-6-16(21(38)30-18-4-2-3-17(12-18)25(26,27)28)11-20(15)31-22-32-23(35-9-7-19(37)13-35)34-24(33-22)36-10-8-29-14-36/h2-6,8,10-12,14,19,37H,7,9,13H2,1H3,(H,30,38)(H,31,32,33,34)/t19-/m0/s1

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InChIKey

InChI 1.03IOGRLXUUAIVKHX-IBGZPJMESA-N

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PDB entries

Showing all 1 items

PDB-6q7b:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative ATDL09

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