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- ChemComp-8S3: 2-[[2,6-bis(chloranyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8S3
NameName: 2-[[2,6-bis(chloranyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]amino]benzoic acid

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Chemical information

Composition
Formula: C18H14Cl2N2O3 / Number of atoms: 39 / Formula weight: 377.221 / Formal charge: 0
Others

5yaj
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8S3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YAJ
History
Create componentSep 7, 2017
Initial releaseMay 29, 2019
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

CACTVS 3.385Cc1onc(C)c1c2cc(Cl)c(Nc3ccccc3C(O)=O)c(Cl)c2
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)c2cc(c(c(c2)Cl)Nc3ccccc3C(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1onc(C)c1c2cc(Cl)c(Nc3ccccc3C(O)=O)c(Cl)c2
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)c2cc(c(c(c2)Cl)Nc3ccccc3C(=O)O)Cl

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InChI

InChI 1.03InChI=1S/C18H14Cl2N2O3/c1-9-16(10(2)25-22-9)11-7-13(19)17(14(20)8-11)21-15-6-4-3-5-12(15)18(23)24/h3-8,21H,1-2H3,(H,23,24)

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InChIKey

InChI 1.03VUXZATVQMFSUCM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6akw:
Crystal structure of RNA dioxygenase bound with an inhibitor

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