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- ChemComp-P2C: 2-[(3,5-DICHLORO-4-TRIOXIDANYLPHENYL)AMINO]BENZOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: P2C
NameName: 2-[(3,5-dichloro-4-trioxidanylphenyl)amino]benzoic acid
Synonyms: 2-[3,5-DICHLORO-4-(2-{2-[2(2-MERCAPTOETHOXY)ETHOXY]ETHOXY}ETHOXY)PHENYLAMINO]BENZOIC ACID

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Chemical information

Composition
Formula: C13H9Cl2NO5 / Number of atoms: 30 / Formula weight: 330.12 / Formal charge: 0
Others

1u21

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P2C / Model coordinates PDB-ID: 1U21
History
Create componentAug 17, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 10.04Clc1cc(cc(Cl)c1OOO)Nc2ccccc2C(=O)O
CACTVS 3.341OOOc1c(Cl)cc(Nc2ccccc2C(O)=O)cc1Cl
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)OOO)Cl

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SMILES CANONICAL

CACTVS 3.341OOOc1c(Cl)cc(Nc2ccccc2C(O)=O)cc1Cl
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)OOO)Cl

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InChI

InChI 1.03InChI=1S/C13H9Cl2NO5/c14-9-5-7(6-10(15)12(9)20-21-19)16-11-4-2-1-3-8(11)13(17)18/h1-6,16,19H,(H,17,18)

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InChIKey

InChI 1.03SNAMTVTZDPUVRA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[(3,5-dichloro-4-trioxidanylphenyl)amino]benzoic acid
OpenEye OEToolkits 1.5.02-[(3,5-dichloro-4-hydroxyperoxy-phenyl)amino]benzoic acid

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PDB entries

Showing all 3 items

PDB-1u21:
transthyretin with tethered inhibitor on one monomer.

PDB-8ve5:
(Biarylamine-FT2-WT)1(C10A)3-human transthyretin in the compressed conformation

PDB-8ve6:
(Biarylamine-FT2-WT)1(C10A)3-human transthyretin in the frayed conformation

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