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- ChemComp-G1H: 2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoro... -

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Basic information

EntryDatabase: PDB chemical components / ID: G1H
NameName: 2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one

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Chemical information

Composition
Formula: C16H16F3N3O4 / Number of atoms: 42 / Formula weight: 371.311 / Formal charge: 0
Others

6hf0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G1H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HF0
History
Create componentAug 21, 2018
Initial releaseAug 29, 2018
External linksUniChem / ChemSpider / PubChem / 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 3.385C[CH]1CCC[CH](C)N1C2=NC(=O)c3cc(cc(c3O2)[N+]([O-])=O)C(F)(F)F
OpenEye OEToolkits 2.0.6CC1CCCC(N1C2=NC(=O)c3cc(cc(c3O2)[N+](=O)[O-])C(F)(F)F)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CCC[C@@H](C)N1C2=NC(=O)c3cc(cc(c3O2)[N+]([O-])=O)C(F)(F)F
OpenEye OEToolkits 2.0.6C[C@@H]1CCC[C@@H](N1C2=NC(=O)c3cc(cc(c3O2)[N+](=O)[O-])C(F)(F)F)C

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InChI

InChI 1.03InChI=1S/C16H16F3N3O4/c1-8-4-3-5-9(2)21(8)15-20-14(23)11-6-10(16(17,18)19)7-12(22(24)25)13(11)26-15/h6-9H,3-5H2,1-2H3/t8-,9+

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InChIKey

InChI 1.03AFGNZAKVTALLAQ-DTORHVGOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one

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PDB entries

Showing all 1 items

PDB-6hf0:
M. tuberculosis DprE1 covalently bound to a nitrobenzoxacinone.

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