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- ChemComp-3L0: (1R)-9-[(1,3-dimethylazetidin-3-yl)(methyl)amino]-1-methyl-8-phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3L0
NameName: (1R)-9-[(1,3-dimethylazetidin-3-yl)(methyl)amino]-1-methyl-8-phenyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one
Synonyms: (6-[(1,3-Dimethyl-azetidin-3-yl)-methyl-amino]-4(R)-methyl-7-phenyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthren-3-one)

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Chemical information

Composition
Formula: C23H27N5O2 / Number of atoms: 57 / Formula weight: 405.493 / Formal charge: 0
Others

4ra5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3L0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RA5
History
Create componentSep 10, 2014
Initial releaseOct 8, 2014
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01O=C5NN=C1N(c4c(OC1)cc(c2ccccc2)c(N(C3(C)CN(C)C3)C)c4)C5C
CACTVS 3.385C[CH]1N2C(=NNC1=O)COc3cc(c4ccccc4)c(cc23)N(C)C5(C)CN(C)C5
OpenEye OEToolkits 1.7.6CC1C(=O)NN=C2N1c3cc(c(cc3OC2)c4ccccc4)N(C)C5(CN(C5)C)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1N2C(=NNC1=O)COc3cc(c4ccccc4)c(cc23)N(C)C5(C)CN(C)C5
OpenEye OEToolkits 1.7.6C[C@@H]1C(=O)NN=C2N1c3cc(c(cc3OC2)c4ccccc4)N(C)C5(CN(C5)C)C

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InChI

InChI 1.03InChI=1S/C23H27N5O2/c1-15-22(29)25-24-21-12-30-20-10-17(16-8-6-5-7-9-16)18(11-19(20)28(15)21)27(4)23(2)13-26(3)14-23/h5-11,15H,12-14H2,1-4H3,(H,25,29)/t15-/m1/s1

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InChIKey

InChI 1.03RGCJJZQGWXZHJQ-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R)-9-[(1,3-dimethylazetidin-3-yl)(methyl)amino]-1-methyl-8-phenyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one
OpenEye OEToolkits 1.7.6(1R)-9-[(1,3-dimethylazetidin-3-yl)-methyl-amino]-1-methyl-8-phenyl-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-4ra5:
Human Protein Kinase C THETA IN COMPLEX WITH LIGAND COMPOUND 11a (6-[(1,3-Dimethyl-azetidin-3-yl)-methyl-amino]-4(R)-methyl-7-phenyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthren-3-one)

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