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- ChemComp-2R2: [4-(2-methoxyethyl)piperazin-1-yl][6-methyl-7-nitro-5-(trifluorom... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2R2
NameName: [4-(2-methoxyethyl)piperazin-1-yl][6-methyl-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone

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Chemical information

Composition
Formula: C17H19F3N4O4S / Number of atoms: 48 / Formula weight: 432.417 / Formal charge: 0
Others

4pfd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2R2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PFD
History
Create componentMay 1, 2014
Modify descriptorSep 5, 2014
Initial releaseOct 21, 2015
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 12.01FC(F)(F)c1cc2nc(sc2c(c1C)[N+]([O-])=O)C(=O)N3CCN(CCOC)CC3
CACTVS 3.385COCCN1CCN(CC1)C(=O)c2sc3c(cc(c(C)c3[N+]([O-])=O)C(F)(F)F)n2
OpenEye OEToolkits 1.9.2Cc1c(cc2c(c1[N+](=O)[O-])sc(n2)C(=O)N3CCN(CC3)CCOC)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385COCCN1CCN(CC1)C(=O)c2sc3c(cc(c(C)c3[N+]([O-])=O)C(F)(F)F)n2
OpenEye OEToolkits 1.9.2Cc1c(cc2c(c1[N+](=O)[O-])sc(n2)C(=O)N3CCN(CC3)CCOC)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C17H19F3N4O4S/c1-10-11(17(18,19)20)9-12-14(13(10)24(26)27)29-15(21-12)16(25)23-5-3-22(4-6-23)7-8-28-2/h9H,3-8H2,1-2H3

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InChIKey

InChI 1.03AOMUWGOWJLARPE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[4-(2-methoxyethyl)piperazin-1-yl][6-methyl-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
OpenEye OEToolkits 1.9.2[4-(2-methoxyethyl)piperazin-1-yl]-[6-methyl-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone

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PDB entries

Showing all 1 items

PDB-4pfd:
Crystal structure of M. tuberculosis in complex with a cBT - non-covalent adduct

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