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- ChemComp-HUU: 6-chloranyl-2-ethyl-N-[[4-[4-[4-(trifluoromethyloxy)phenyl]piperi... -

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Basic information

EntryDatabase: PDB chemical components / ID: HUU
NameName: 6-chloranyl-2-ethyl-N-[[4-[4-[4-(trifluoromethyloxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
Synonyms: Telacebec

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Chemical information

Composition
Formula: C29H28ClF3N4O2 / Number of atoms: 67 / Formula weight: 557.006 / Formal charge: 0
OthersType: non-polymer / PDB classification: HETAIN / Three letter code: HUU / Ideal coordinates details: Corina
History
Create componentFeb 4, 2021
Modify synonymsJul 28, 2021
Initial releaseAug 4, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / Nikkaji / PubChem / SureChEMBL / 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

CACTVS 3.385CCc1nc2ccc(Cl)cn2c1C(=O)NCc3ccc(cc3)N4CCC(CC4)c5ccc(OC(F)(F)F)cc5
OpenEye OEToolkits 2.0.7CCc1c(n2cc(ccc2n1)Cl)C(=O)NCc3ccc(cc3)N4CCC(CC4)c5ccc(cc5)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CCc1nc2ccc(Cl)cn2c1C(=O)NCc3ccc(cc3)N4CCC(CC4)c5ccc(OC(F)(F)F)cc5
OpenEye OEToolkits 2.0.7CCc1c(n2cc(ccc2n1)Cl)C(=O)NCc3ccc(cc3)N4CCC(CC4)c5ccc(cc5)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C29H28ClF3N4O2/c1-2-25-27(37-18-22(30)7-12-26(37)35-25)28(38)34-17-19-3-8-23(9-4-19)36-15-13-21(14-16-36)20-5-10-24(11-6-20)39-29(31,32)33/h3-12,18,21H,2,13-17H2,1H3,(H,34,38)

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InChIKey

InChI 1.03OJICYBSWSZGRFB-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7e1w:
Cryo-EM structure of hybrid respiratory supercomplex consisting of Mycobacterium tuberculosis complexIII and Mycobacterium smegmatis complexIV in the presence of Q203

PDB-7rh7:
Mycobacterial CIII2CIV2 supercomplex, Telacebec (Q203) bound

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