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- ChemComp-UL4: 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: UL4
NameName: 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid

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Chemical information

Composition
Formula: C18H17NO5 / Number of atoms: 41 / Formula weight: 327.331 / Formal charge: 0
Others

4tqn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UL4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TQN
History
Create componentJun 12, 2014
Modify descriptorSep 5, 2014
Initial releaseJun 24, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / 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

ACDLabs 12.01O=C(O)c1cccc(c1)C(=O)Nc2cc(ccc2OCC)C(=O)C
CACTVS 3.385CCOc1ccc(cc1NC(=O)c2cccc(c2)C(O)=O)C(C)=O
OpenEye OEToolkits 1.9.2CCOc1ccc(cc1NC(=O)c2cccc(c2)C(=O)O)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CCOc1ccc(cc1NC(=O)c2cccc(c2)C(O)=O)C(C)=O
OpenEye OEToolkits 1.9.2CCOc1ccc(cc1NC(=O)c2cccc(c2)C(=O)O)C(=O)C

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InChI

InChI 1.03InChI=1S/C18H17NO5/c1-3-24-16-8-7-12(11(2)20)10-15(16)19-17(21)13-5-4-6-14(9-13)18(22)23/h4-10H,3H2,1-2H3,(H,19,21)(H,22,23)

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InChIKey

InChI 1.03GFOBMGVVDGTGAJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid
OpenEye OEToolkits 1.9.23-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-4tqn:
Crystal structure of the bromodomain of human CREBBP in complex with UL04

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