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- ChemComp-RU5: 2-[4-(4-CHLOROPHENOXY)PHENYL]-1H-BENZIMIDAZOLE-6-CARBOXAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: RU5
NameName: 2-[4-(4-chlorophenoxy)phenyl]-1H-benzimidazole-6-carboxamide

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Chemical information

Composition
Formula: C20H14ClN3O2 / Number of atoms: 40 / Formula weight: 363.797 / Formal charge: 0
Others

4a9r

Type: non-polymer / PDB classification: HETAIN / Three letter code: RU5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A9R
History
Create componentNov 28, 2011
Initial releaseOct 5, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChemicalBook / CompTox / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / 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

ACDLabs 12.01Clc4ccc(Oc3ccc(c2nc1ccc(cc1n2)C(=O)N)cc3)cc4
CACTVS 3.385NC(=O)c1ccc2nc([nH]c2c1)c3ccc(Oc4ccc(Cl)cc4)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1c2[nH]c3cc(ccc3n2)C(=O)N)Oc4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1ccc2nc([nH]c2c1)c3ccc(Oc4ccc(Cl)cc4)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1c2[nH]c3cc(ccc3n2)C(=O)N)Oc4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C20H14ClN3O2/c21-14-4-8-16(9-5-14)26-15-6-1-12(2-7-15)20-23-17-10-3-13(19(22)25)11-18(17)24-20/h1-11H,(H2,22,25)(H,23,24)

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InChIKey

InChI 1.03UXGJAOIJSROTTN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[4-(4-chlorophenoxy)phenyl]-1H-benzimidazole-6-carboxamide
OpenEye OEToolkits 1.9.22-[4-(4-chloranylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-4a9r:
CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR

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