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- ChemComp-IBH: (NZ)-2-[2,6-bis(fluoranyl)phenyl]-N-[5-[(1S)-1-(4-methyl-1,3-thia... -

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Basic information

EntryDatabase: PDB chemical components / ID: IBH
NameName: (nz)-2-[2,6-bis(fluoranyl)phenyl]-N-[5-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-1-oxidanyl-ethyl]-3H-1,3,4-thiadiazol-2-ylidene]ethanamide

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Chemical information

Composition
Formula: C16H14F2N4O2S2 / Number of atoms: 40 / Formula weight: 396.435 / Formal charge: 0
Others

4bqr

Type: non-polymer / PDB classification: HETAIN / Three letter code: IBH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BQR
History
Create componentMay 31, 2013
Initial releaseDec 11, 2013
Other modificationMay 9, 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 12.01O=C(\N=C1/SC(=NN1)C(O)(c2nc(cs2)C)C)Cc3c(F)cccc3F
CACTVS 3.370Cc1csc(n1)[C](C)(O)C2=NNC(S2)=NC(=O)Cc3c(F)cccc3F
OpenEye OEToolkits 1.7.6Cc1csc(n1)C(C)(C2=NNC(=NC(=O)Cc3c(cccc3F)F)S2)O

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SMILES CANONICAL

CACTVS 3.370Cc1csc(n1)[C@](C)(O)C2=NNC(S2)=NC(=O)Cc3c(F)cccc3F
OpenEye OEToolkits 1.7.6Cc1csc(n1)[C@@](C)(C2=NN/C(=N/C(=O)Cc3c(cccc3F)F)/S2)O

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InChI

InChI 1.03InChI=1S/C16H14F2N4O2S2/c1-8-7-25-13(19-8)16(2,24)14-21-22-15(26-14)20-12(23)6-9-10(17)4-3-5-11(9)18/h3-5,7,24H,6H2,1-2H3,(H,20,22,23)/t16-/m0/s1

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InChIKey

InChI 1.03LBTQISHPRWJOLN-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(2,6-difluorophenyl)-N-[(2Z)-5-[(1R)-1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2(3H)-ylidene]acetamide
OpenEye OEToolkits 1.7.6(NZ)-2-[2,6-bis(fluoranyl)phenyl]-N-[5-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-1-oxidanyl-ethyl]-3H-1,3,4-thiadiazol-2-ylidene]ethanamide

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PDB entries

Showing all 1 items

PDB-4bqr:
Mtb InhA complex with Methyl-thiazole compound 11

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