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- ChemComp-3KZ: (1R)-9-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-8-(2-fluorophenyl)-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3KZ
NameName: (1R)-9-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one

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Chemical information

Composition
Formula: C24H27FN4O2 / Number of atoms: 58 / Formula weight: 422.495 / Formal charge: 0
Others

4ra4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3KZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RA4
History
Create componentSep 2, 2014
Modify formulaOct 1, 2014
Initial releaseOct 8, 2014
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 12.01Fc1ccccc1c4cc3OCC2=NNC(=O)C(N2c3cc4C5CCN(C)CC5C)C
CACTVS 3.385C[CH]1CN(C)CC[CH]1c2cc3N4[CH](C)C(=O)NN=C4COc3cc2c5ccccc5F
OpenEye OEToolkits 1.7.6CC1CN(CCC1c2cc3c(cc2c4ccccc4F)OCC5=NNC(=O)C(N35)C)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CN(C)CC[C@@H]1c2cc3N4[C@H](C)C(=O)NN=C4COc3cc2c5ccccc5F
OpenEye OEToolkits 1.7.6C[C@@H]1CN(CC[C@@H]1c2cc3c(cc2c4ccccc4F)OCC5=NNC(=O)[C@H](N35)C)C

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InChI

InChI 1.03InChI=1S/C24H27FN4O2/c1-14-12-28(3)9-8-16(14)18-10-21-22(11-19(18)17-6-4-5-7-20(17)25)31-13-23-26-27-24(30)15(2)29(21)23/h4-7,10-11,14-16H,8-9,12-13H2,1-3H3,(H,27,30)/t14-,15-,16+/m1/s1

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InChIKey

InChI 1.03BLWOBXIQFDYTRF-OAGGEKHMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R)-9-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one
OpenEye OEToolkits 1.7.6(1R)-9-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

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PDB entries

Showing all 1 items

PDB-4ra4:
Crystal Structure of Human Protein Kinase C Alpha in Complex with Compound 28 ((R)-6-((3S,4S)-1,3-Dimethyl-piperidin-4-yl)-7-(2-fluoro-phenyl)-4-methyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthren-3-one)

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