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- ChemComp-T50: 1-(2,6-DIFLUOROBENZYL)-2-(2,6-DIFLUOROPHENYL)-4-METHYL-1H-BENZIMI... -

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Basic information

EntryDatabase: PDB chemical components / ID: T50
NameName: 1-(2,6-difluorobenzyl)-2-(2,6-difluorophenyl)-4-methyl-1H-benzimidazole

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Chemical information

Composition
Formula: C21H14F4N2 / Number of atoms: 41 / Formula weight: 370.343 / Formal charge: 0
Others

2b6a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T50 / Model coordinates PDB-ID: 2B6A
History
Create componentOct 11, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04Fc1cccc(F)c1Cn2c4cccc(c4nc2c3c(F)cccc3F)C
CACTVS 3.341Cc1cccc2n(Cc3c(F)cccc3F)c(nc12)c4c(F)cccc4F
OpenEye OEToolkits 1.5.0Cc1cccc2c1nc(n2Cc3c(cccc3F)F)c4c(cccc4F)F

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SMILES CANONICAL

CACTVS 3.341Cc1cccc2n(Cc3c(F)cccc3F)c(nc12)c4c(F)cccc4F
OpenEye OEToolkits 1.5.0Cc1cccc2c1nc(n2Cc3c(cccc3F)F)c4c(cccc4F)F

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InChI

InChI 1.03InChI=1S/C21H14F4N2/c1-12-5-2-10-18-20(12)26-21(19-16(24)8-4-9-17(19)25)27(18)11-13-14(22)6-3-7-15(13)23/h2-10H,11H2,1H3

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InChIKey

InChI 1.03JIYRSPUMGRIYBL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(2,6-difluorobenzyl)-2-(2,6-difluorophenyl)-4-methyl-1H-benzimidazole
OpenEye OEToolkits 1.5.02-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]-4-methyl-benzimidazole

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PDB entries

Showing all 1 items

PDB-2b6a:
Crystal structure of HIV-1 reverse transcriptase (RT) in complex with THR-50

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