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- ChemComp-O7Z: 2-[[6,7-bis(chloranyl)-2-cyclopentyl-2-methyl-1-oxidanylidene-3~{... -

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Basic information

EntryDatabase: PDB chemical components / ID: O7Z
NameName: 2-[[6,7-bis(chloranyl)-2-cyclopentyl-2-methyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid
Synonyms: indanyloxyacetic acid-94; IAA-94

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Chemical information

Composition
Formula: C17H18Cl2O4 / Number of atoms: 41 / Formula weight: 357.228 / Formal charge: 0
Others

6y1e

Type: non-polymer / PDB classification: HETAIN / Three letter code: O7Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Y1E
History
Create componentFeb 19, 2020
Other modificationMar 3, 2020
Modify synonymsMar 4, 2020
Initial releaseMar 11, 2020
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / 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 3.385CC1(Cc2cc(OCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3
OpenEye OEToolkits 2.0.7CC1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3

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SMILES CANONICAL

CACTVS 3.385CC1(Cc2cc(OCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3
OpenEye OEToolkits 2.0.7CC1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3

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InChI

InChI 1.03InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)

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InChIKey

InChI 1.03RNOJGTHBMJBOSP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6y1e:
Crystal structure of human glutathione transferase P1-1 (hGSTP1-1) that was co-crystallised in the presence of indanyloxyacetic acid-94 (IAA-94)

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