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- ChemComp-O95: {(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzot... -

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Basic information

EntryDatabase: PDB chemical components / ID: O95
NameName: {(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone

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Chemical information

Composition
Formula: C17H17F3N4O3S / Number of atoms: 45 / Formula weight: 414.402 / Formal charge: 0
Others

4p8h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O95 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4P8H
History
Create componentApr 4, 2014
Modify descriptorSep 5, 2014
Initial releaseOct 28, 2015
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)c1cc2nc(sc2c(c1C)NO)C4=NC(C(=O)N3CCCC3)CO4
CACTVS 3.385Cc1c(NO)c2sc(nc2cc1C(F)(F)F)C3=N[CH](CO3)C(=O)N4CCCC4
OpenEye OEToolkits 1.9.2Cc1c(cc2c(c1NO)sc(n2)C3=NC(CO3)C(=O)N4CCCC4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1c(NO)c2sc(nc2cc1C(F)(F)F)C3=N[C@@H](CO3)C(=O)N4CCCC4
OpenEye OEToolkits 1.9.2Cc1c(cc2c(c1NO)sc(n2)C3=N[C@@H](CO3)C(=O)N4CCCC4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C17H17F3N4O3S/c1-8-9(17(18,19)20)6-10-13(12(8)23-26)28-15(22-10)14-21-11(7-27-14)16(25)24-4-2-3-5-24/h6,11,23,26H,2-5,7H2,1H3/t11-/m0/s1

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InChIKey

InChI 1.03PDLYFURAMRBJFN-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone
OpenEye OEToolkits 1.9.2[(4S)-2-[6-methyl-7-(oxidanylamino)-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]-pyrrolidin-1-yl-methanone

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PDB entries

Showing all 1 items

PDB-4p8h:
Crystal structure of M. tuberculosis DprE1 in complex with the nitro-benzothiazole 6a

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