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- ChemComp-CZG: 2-[(5-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-phenoxyphenyl)ace... -

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Basic information

EntryDatabase: PDB chemical components / ID: CZG
NameName: 2-[(5-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide

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Chemical information

Composition
Formula: C21H16N4O4S / Number of atoms: 46 / Formula weight: 420.441 / Formal charge: 0
Others

6b8a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CZG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B8A
History
Create componentOct 6, 2017
Initial releaseJan 31, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01c4(ccc3nc(SCC(Nc1ccc(cc1)Oc2ccccc2)=O)nc3c4)[N+]([O-])=O
CACTVS 3.385[O-][N+](=O)c1ccc2[nH]c(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)nc2c1
OpenEye OEToolkits 2.0.6c1ccc(cc1)Oc2ccc(cc2)NC(=O)CSc3[nH]c4ccc(cc4n3)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385[O-][N+](=O)c1ccc2[nH]c(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)nc2c1
OpenEye OEToolkits 2.0.6c1ccc(cc1)Oc2ccc(cc2)NC(=O)CSc3[nH]c4ccc(cc4n3)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C21H16N4O4S/c26-20(13-30-21-23-18-11-8-15(25(27)28)12-19(18)24-21)22-14-6-9-17(10-7-14)29-16-4-2-1-3-5-16/h1-12H,13H2,(H,22,26)(H,23,24)

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InChIKey

InChI 1.03IPZUVKDSPDAHMB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(5-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
OpenEye OEToolkits 2.0.62-[(5-nitro-1~{H}-benzimidazol-2-yl)sulfanyl]-~{N}-(4-phenoxyphenyl)ethanamide

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PDB entries

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PDB-6b8a:
Crystal structure of MvfR ligand binding domain in complex with M64

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