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- ChemComp-VUT: 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: VUT
NameName: 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide
Synonyms: Niclosamide
Commentmedication*YM

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Chemical information

Composition
Formula: C13H8Cl2N2O4 / Number of atoms: 29 / Formula weight: 327.12 / Formal charge: 0
Others

8sur

Type: non-polymer / PDB classification: HETAIN / Three letter code: VUT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8SUR
History
Create componentSep 19, 2023
Initial releaseNov 1, 2023
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / PubChem / PubChem_TPharma / 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 12.01Clc1cc(ccc1NC(=O)c1cc(Cl)ccc1O)[N+]([O-])=O
CACTVS 3.385Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1[N+](=O)[O-])Cl)NC(=O)c2cc(ccc2O)Cl

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1[N+](=O)[O-])Cl)NC(=O)c2cc(ccc2O)Cl

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InChI

InChI 1.06InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)

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InChIKey

InChI 1.06RJMUSRYZPJIFPJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide
OpenEye OEToolkits 2.0.75-chloranyl-~{N}-(2-chloranyl-4-nitro-phenyl)-2-oxidanyl-benzamide

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PDB entries

Showing all 1 items

PDB-8sur:
TMEM16F bound with Niclosamide

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