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- ChemComp-26J: 2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 26J
NameName: 2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form

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Chemical information

Composition
Formula: C20H25F3N4O2S / Number of atoms: 55 / Formula weight: 442.498 / Formal charge: 0
Others

4meu
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 26J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MEU
History
Create componentAug 30, 2013
Initial releaseFeb 19, 2014
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)c2cc(c1SC(=NC(=O)c1c2)N4CCN(CC3CCCCC3)CC4)NO
CACTVS 3.385ONc1cc(cc2C(=O)N=C(Sc12)N3CCN(CC3)CC4CCCCC4)C(F)(F)F
OpenEye OEToolkits 1.7.6c1c(cc(c2c1C(=O)N=C(S2)N3CCN(CC3)CC4CCCCC4)NO)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385ONc1cc(cc2C(=O)N=C(Sc12)N3CCN(CC3)CC4CCCCC4)C(F)(F)F
OpenEye OEToolkits 1.7.6c1c(cc(c2c1C(=O)N=C(S2)N3CCN(CC3)CC4CCCCC4)NO)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H25F3N4O2S/c21-20(22,23)14-10-15-17(16(11-14)25-29)30-19(24-18(15)28)27-8-6-26(7-9-27)12-13-4-2-1-3-5-13/h10-11,13,25,29H,1-9,12H2

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InChIKey

InChI 1.03XXSIMQFFRSHXQZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[4-(cyclohexylmethyl)piperazin-1-yl]-8-(hydroxyamino)-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one
OpenEye OEToolkits 1.7.62-[4-(cyclohexylmethyl)piperazin-1-yl]-8-(oxidanylamino)-6-(trifluoromethyl)-1,3-benzothiazin-4-one

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PDB entries

Showing all 2 items

PDB-4ncr:
Crystal structure of M. tuberculosis DprE1 in complex with PBTZ169

PDB-6hf3:
M tuberculosis DprE1 in complex with a covalently bound nitrobenzothiazinone

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