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- ChemComp-1JF: 4-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 1JF
NameName: 4-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benzoic acid

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Chemical information

Composition
Formula: C13H7Cl4NO4S / Number of atoms: 30 / Formula weight: 415.076 / Formal charge: 0
Others

4j04

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1JF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4J04
History
Create componentFeb 15, 2013
Initial releaseApr 17, 2013
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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(c(Cl)cc1Cl)S(=O)(=O)Nc2cc(Cl)ccc2C(=O)O
CACTVS 3.370OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl
OpenEye OEToolkits 1.7.6c1cc(c(cc1Cl)NS(=O)(=O)c2cc(c(cc2Cl)Cl)Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)c1ccc(Cl)cc1N[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl
OpenEye OEToolkits 1.7.6c1cc(c(cc1Cl)NS(=O)(=O)c2cc(c(cc2Cl)Cl)Cl)C(=O)O

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InChI

InChI 1.03InChI=1S/C13H7Cl4NO4S/c14-6-1-2-7(13(19)20)11(3-6)18-23(21,22)12-5-9(16)8(15)4-10(12)17/h1-5,18H,(H,19,20)

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InChIKey

InChI 1.03DBDDOCJSWVIZAN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benzoic acid
OpenEye OEToolkits 1.7.64-chloranyl-2-[[2,4,5-tris(chloranyl)phenyl]sulfonylamino]benzoic acid

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PDB entries

Showing all 1 items

PDB-4j04:
Crystal structure of hcv ns5b polymerase in complex with 4-CHLORO-2-{[(2,4,5-TRICHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID

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