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- ChemComp-4TQ: (3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluorome... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4TQ
NameName: (3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide

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Chemical information

Composition
Formula: C26H22F3N5O2 / Number of atoms: 58 / Formula weight: 493.48 / Formal charge: 0
Others

4zzj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4TQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZZJ
History
Create componentMay 22, 2015
Initial releaseJul 15, 2015
External linksUniChem / ChemSpider / 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 12.01FC(F)(F)c1cc(ccc1)c2ccc3c(n2)N(C(CN3C)C)C(=O)Nc4cc(ccc4)c5ocnc5
CACTVS 3.385C[CH]1CN(C)c2ccc(nc2N1C(=O)Nc3cccc(c3)c4ocnc4)c5cccc(c5)C(F)(F)F
OpenEye OEToolkits 1.9.2CC1CN(c2ccc(nc2N1C(=O)Nc3cccc(c3)c4cnco4)c5cccc(c5)C(F)(F)F)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CN(C)c2ccc(nc2N1C(=O)Nc3cccc(c3)c4ocnc4)c5cccc(c5)C(F)(F)F
OpenEye OEToolkits 1.9.2C[C@H]1CN(c2ccc(nc2N1C(=O)Nc3cccc(c3)c4cnco4)c5cccc(c5)C(F)(F)F)C

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InChI

InChI 1.03InChI=1S/C26H22F3N5O2/c1-16-14-33(2)22-10-9-21(17-5-3-7-19(11-17)26(27,28)29)32-24(22)34(16)25(35)31-20-8-4-6-18(12-20)23-13-30-15-36-23/h3-13,15-16H,14H2,1-2H3,(H,31,35)/t16-/m0/s1

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InChIKey

InChI 1.03NWNBKQCPAUNKSG-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide
OpenEye OEToolkits 1.9.2(3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4-carboxamide

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PDB entries

Showing all 2 items

PDB-4zzi:
SIRT1/Activator/Inhibitor Complex

PDB-4zzj:
SIRT1/Activator/Substrate Complex

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