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- ChemComp-2UV: 4-hydroxy-4'-propylbiphenyl-3-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 2UV
NameName: 4-hydroxy-4'-propylbiphenyl-3-carboxylic acid

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Chemical information

Composition
Formula: C16H16O3 / Number of atoms: 35 / Formula weight: 256.296 / Formal charge: 0
Others

4oq6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2UV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OQ6
History
Create componentFeb 13, 2014
Initial releaseMar 12, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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)c1cc(ccc1O)c2ccc(cc2)CCC
CACTVS 3.385CCCc1ccc(cc1)c2ccc(O)c(c2)C(O)=O
OpenEye OEToolkits 1.7.6CCCc1ccc(cc1)c2ccc(c(c2)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCc1ccc(cc1)c2ccc(O)c(c2)C(O)=O
OpenEye OEToolkits 1.7.6CCCc1ccc(cc1)c2ccc(c(c2)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C16H16O3/c1-2-3-11-4-6-12(7-5-11)13-8-9-15(17)14(10-13)16(18)19/h4-10,17H,2-3H2,1H3,(H,18,19)

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InChIKey

InChI 1.03UJKHDAKYKWKQAC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-hydroxy-4'-propylbiphenyl-3-carboxylic acid
OpenEye OEToolkits 1.7.62-oxidanyl-5-(4-propylphenyl)benzoic acid

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PDB entries

Showing all 1 items

PDB-4oq6:
Crystal Structure of Human MCL-1 Bound to Inhibitor 4-hydroxy-4'-propylbiphenyl-3-carboxylic acid

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