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- ChemComp-EMX: 4-[4-(4-carboxyphenyl)carbonyloxybutoxycarbonyl]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: EMX
NameName: 4-[4-(4-carboxyphenyl)carbonyloxybutoxycarbonyl]benzoic acid
Synonyms: 4,4'-((Butane-1,4-diylbis(oxy))bis(carbonyl))dibenzoic acid

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Chemical information

Composition
Formula: C20H18O8 / Number of atoms: 46 / Formula weight: 386.352 / Formal charge: 0
Others

8jmp

Type: non-polymer / PDB classification: HETAIN / Three letter code: EMX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8JMP
History
Create componentJun 15, 2023
Initial releaseNov 29, 2023
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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)c1ccc(cc1)C(=O)OCCCCOC(=O)c2ccc(cc2)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)O)C(=O)OCCCCOC(=O)c2ccc(cc2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(cc1)C(=O)OCCCCOC(=O)c2ccc(cc2)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)O)C(=O)OCCCCOC(=O)c2ccc(cc2)C(=O)O

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InChI

InChI 1.06InChI=1S/C20H18O8/c21-17(22)13-3-7-15(8-4-13)19(25)27-11-1-2-12-28-20(26)16-9-5-14(6-10-16)18(23)24/h3-10H,1-2,11-12H2,(H,21,22)(H,23,24)

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InChIKey

InChI 1.06TWAOZCYZGVMOKC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8jmp:
Structure of a leaf-branch compost cutinase, ICCG in complex with 1,4-butanediol terephthalate

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