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- ChemComp-J1K: 4-(2-hydroxyethylcarbamoyl)benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: J1K
NameName: 4-(2-hydroxyethylcarbamoyl)benzoic acid

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Chemical information

Composition
Formula: C10H11NO4 / Number of atoms: 26 / Formula weight: 209.199 / Formal charge: 0
Others

6qga

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J1K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QGA
History
Create componentJan 11, 2019
Initial releaseApr 3, 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 3.385OCCNC(=O)c1ccc(cc1)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)NCCO)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OCCNC(=O)c1ccc(cc1)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)NCCO)C(=O)O

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InChI

InChI 1.03InChI=1S/C10H11NO4/c12-6-5-11-9(13)7-1-3-8(4-2-7)10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)

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InChIKey

InChI 1.03HGTVOBHNUAVYMK-UHFFFAOYSA-N

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PDB entries

Showing all 6 items

PDB-6qga:
Crystal structure of Ideonella sakaiensis MHETase bound to the non-hydrolyzable ligand MHETA

PDB-7vpb:
Crystal structure of a novel hydrolase in apo form

PDB-7w1j:
Crystal structure of carboxylesterase from Thermobifida fusca with J1K

PDB-7w6c:
Crystal structure of a PSH1 in complex with ligand J1K

PDB-7w6o:
Crystal structure of a PSH1 in complex with J1K

PDB-7w6q:
Crystal structure of a PSH1 in complex with ligand J1K

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