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- ChemComp-G1T: 8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzot... -

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Basic information

EntryDatabase: PDB chemical components / ID: G1T
NameName: 8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one

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Chemical information

Composition
Formula: C14H14F3N3O2S / Number of atoms: 37 / Formula weight: 345.34 / Formal charge: 0
Others

6hfw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G1T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HFW
History
Create componentAug 22, 2018
Initial releaseSep 19, 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 3.385ONc1cc(cc2C(=O)N=C(Sc12)N3CCCCC3)C(F)(F)F
OpenEye OEToolkits 2.0.6c1c(cc(c2c1C(=O)N=C(S2)N3CCCCC3)NO)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385ONc1cc(cc2C(=O)N=C(Sc12)N3CCCCC3)C(F)(F)F
OpenEye OEToolkits 2.0.6c1c(cc(c2c1C(=O)N=C(S2)N3CCCCC3)NO)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C14H14F3N3O2S/c15-14(16,17)8-6-9-11(10(7-8)19-22)23-13(18-12(9)21)20-4-2-1-3-5-20/h6-7,19,22H,1-5H2

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InChIKey

InChI 1.03NFTFZGDVDRYPDT-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.68-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one

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PDB entries

Showing all 2 items

PDB-6hfv:
Mycobacterium tuberculosis DprE1 in complex with CMP2

PDB-6hfw:
Mycobacterium tuberculosis DprE1 in complex with CMP1

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