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- ChemComp-9UO: 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9UO
NameName: 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine

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Chemical information

Composition
Formula: C14H13ClF6N6 / Number of atoms: 40 / Formula weight: 414.737 / Formal charge: 0
Others

6adi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9UO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ADI
History
Create componentAug 6, 2018
Initial releaseSep 5, 2018
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 12.01c1(nc(NC(C)C(F)(F)F)nc(n1)NC(C)C(F)(F)F)c2nc(Cl)ccc2
CACTVS 3.385C[CH](Nc1nc(N[CH](C)C(F)(F)F)nc(n1)c2cccc(Cl)n2)C(F)(F)F
OpenEye OEToolkits 2.0.6CC(C(F)(F)F)Nc1nc(nc(n1)NC(C)C(F)(F)F)c2cccc(n2)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(n1)c2cccc(Cl)n2)C(F)(F)F
OpenEye OEToolkits 2.0.6C[C@H](C(F)(F)F)Nc1nc(nc(n1)N[C@H](C)C(F)(F)F)c2cccc(n2)Cl

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InChI

InChI 1.03InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1

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InChIKey

InChI 1.03QCZAWDGAVJMPTA-RNFRBKRXSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(6-chloropyridin-2-yl)-N~2~,N~4~-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
OpenEye OEToolkits 2.0.66-(6-chloranylpyridin-2-yl)-~{N}2,~{N}4-bis[(2~{R})-1,1,1-tris(fluoranyl)propan-2-yl]-1,3,5-triazine-2,4-diamine

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PDB entries

Showing all 4 items

PDB-6adg:
Crystal Structures of IDH1 R132H in complex with AG-881

PDB-6adi:
Crystal Structures of IDH2 R140Q in complex with AG-881

PDB-6vei:
Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with NADPH and AG-881 (Vorasidenib) Inhibitor

PDB-6vfz:
Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with NADPH and AG-881 (Vorasidenib) Inhibitor.

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