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- ChemComp-EL2: 1-[(1R,3S)-3-{[(5-bromothiophen-2-yl)carbonyl]amino}cyclohexyl]-N... -

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Basic information

EntryDatabase: PDB chemical components / ID: EL2
NameName: 1-[(1R,3S)-3-{[(5-bromothiophen-2-yl)carbonyl]amino}cyclohexyl]-N-methyl-2-(pyridin-2-yl)-1H-benzimidazole-5-carboxamide

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Chemical information

Composition
Formula: C25H24BrN5O2S / Number of atoms: 58 / Formula weight: 538.459 / Formal charge: 0
Others

5hne

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EL2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HNE
History
Create componentJan 18, 2016
Initial releaseMay 4, 2016
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 12.01CNC(c4ccc3n(C1CCCC(C1)NC(=O)c2ccc(s2)Br)c(nc3c4)c5ccccn5)=O
CACTVS 3.385CNC(=O)c1ccc2n([CH]3CCC[CH](C3)NC(=O)c4sc(Br)cc4)c(nc2c1)c5ccccn5
OpenEye OEToolkits 2.0.4CNC(=O)c1ccc2c(c1)nc(n2C3CCCC(C3)NC(=O)c4ccc(s4)Br)c5ccccn5

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1ccc2n([C@@H]3CCC[C@@H](C3)NC(=O)c4sc(Br)cc4)c(nc2c1)c5ccccn5
OpenEye OEToolkits 2.0.4CNC(=O)c1ccc2c(c1)nc(n2[C@@H]3CCC[C@@H](C3)NC(=O)c4ccc(s4)Br)c5ccccn5

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InChI

InChI 1.03InChI=1S/C25H24BrN5O2S/c1-27-24(32)15-8-9-20-19(13-15)30-23(18-7-2-3-12-28-18)31(20)17-6-4-5-16(14-17)29-25(33)21-10-11-22(26)34-21/h2-3,7-13,16-17H,4-6,14H2,1H3,(H,27,32)(H,29,33)/t16-,17+/m0/s1

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InChIKey

InChI 1.03PGSKODUPOMCUEJ-DLBZAZTESA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(1R,3S)-3-{[(5-bromothiophen-2-yl)carbonyl]amino}cyclohexyl]-N-methyl-2-(pyridin-2-yl)-1H-benzimidazole-5-carboxamide
OpenEye OEToolkits 2.0.41-[(1~{R},3~{S})-3-[(5-bromanylthiophen-2-yl)carbonylamino]cyclohexyl]-~{N}-methyl-2-pyridin-2-yl-benzimidazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-5hne:
X-RAY CRYSTAL STRUCTURE OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A 2-ARYL BENZIMIDAZOLE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR

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