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- ChemComp-C8X: bis(2-hydroxyethyl) benzene-1,4-dicarboxylate -

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Basic information

EntryDatabase: PDB chemical components / ID: C8X
NameName: bis(2-hydroxyethyl) benzene-1,4-dicarboxylate / Synonyms: bis(2-hydroxyethyl) terephthalate

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Chemical information

Composition
Formula: C12H14O6 / Number of atoms: 32 / Formula weight: 254.236 / Formal charge: 0
Others

6jtt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C8X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JTT
History
Create componentApr 16, 2019
Initial releaseApr 15, 2020
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChemicalBook / CompTox / HMDB / 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 3.385OCCOC(=O)c1ccc(cc1)C(=O)OCCO
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)OCCO)C(=O)OCCO

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SMILES CANONICAL

CACTVS 3.385OCCOC(=O)c1ccc(cc1)C(=O)OCCO
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)OCCO)C(=O)OCCO

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InChI

InChI 1.03InChI=1S/C12H14O6/c13-5-7-17-11(15)9-1-2-10(4-3-9)12(16)18-8-6-14/h1-4,13-14H,5-8H2

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InChIKey

InChI 1.03QPKOBORKPHRBPS-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-6jtt:
MHETase in complex with BHET

PDB-7w1i:
Crystal structure of carboxylesterase mutant from Thermobifida fusca with C8X and C9C

PDB-7w1l:
Crystal structure of carboxylesterase mutant from Thermobifida fusca with C8X

PDB-7w66:
Crystal structure of a PSH1 mutant in complex with ligand

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