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- ChemComp-7ZV: 5-hydroxydiclofenac -

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Basic information

EntryDatabase: PDB chemical components / ID: 7ZV
NameName: 5-hydroxydiclofenac
Synonyms: 2-[2-[[2,6-bis(chloranyl)phenyl]amino]-5-oxidanyl-phenyl]ethanoic acid

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Chemical information

Composition
Formula: C14H11Cl2NO3 / Number of atoms: 31 / Formula weight: 312.148 / Formal charge: 0
Others

5u72

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7ZV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U72
History
Create componentDec 13, 2016
Initial releaseFeb 8, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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

CACTVS 3.385OC(=O)Cc1cc(O)ccc1Nc2c(Cl)cccc2Cl
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)Cl)Nc2ccc(cc2CC(=O)O)O)Cl

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SMILES CANONICAL

CACTVS 3.385OC(=O)Cc1cc(O)ccc1Nc2c(Cl)cccc2Cl
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)Cl)Nc2ccc(cc2CC(=O)O)O)Cl

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InChI

InChI 1.03InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20)

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InChIKey

InChI 1.03VNQURRWYKFZKJZ-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-5u72:
Structure of human MR1-5OH-DCF in complex with human MAIT A-F7 TCR

PDB-7rec:
Structure of Thr354Asn, Glu355Gln, Thr412Asn, Ile414Met, Ile464His, and Phe467Met mutant human CaMKII alpha hub bound to 5-HDC

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