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- ChemComp-JFA: 1-[(1H-benzimidazol-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: JFA
NameName: 1-[(1H-benzimidazol-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-1,3-dihydro-2H-imidazol-2-one

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Chemical information

Composition
Formula: C18H14Cl2N4O / Number of atoms: 39 / Formula weight: 373.236 / Formal charge: 0
Others

6mes

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JFA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MES
History
Create componentSep 7, 2018
Initial releaseSep 18, 2019
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 12.01c4cc(CC=1NC(=O)N(C=1)Cc2nc3c(n2)cccc3)c(Cl)cc4Cl
CACTVS 3.385Clc1ccc(CC2=CN(Cc3[nH]c4ccccc4n3)C(=O)N2)c(Cl)c1
OpenEye OEToolkits 2.0.6c1ccc2c(c1)[nH]c(n2)CN3C=C(NC3=O)Cc4ccc(cc4Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(CC2=CN(Cc3[nH]c4ccccc4n3)C(=O)N2)c(Cl)c1
OpenEye OEToolkits 2.0.6c1ccc2c(c1)[nH]c(n2)CN3C=C(NC3=O)Cc4ccc(cc4Cl)Cl

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InChI

InChI 1.03InChI=1S/C18H14Cl2N4O/c19-12-6-5-11(14(20)8-12)7-13-9-24(18(25)21-13)10-17-22-15-3-1-2-4-16(15)23-17/h1-6,8-9H,7,10H2,(H,21,25)(H,22,23)

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InChIKey

InChI 1.03ZHAMKWDXQMODPF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(1H-benzimidazol-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-1,3-dihydro-2H-imidazol-2-one
OpenEye OEToolkits 2.0.63-(1~{H}-benzimidazol-2-ylmethyl)-5-[(2,4-dichlorophenyl)methyl]-1~{H}-imidazol-2-one

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PDB entries

Showing all 1 items

PDB-6mes:
Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor (Chem 1907)

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