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- ChemComp-BP4: biphenyl-4-ylacetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: BP4
NameName: biphenyl-4-ylacetic acid

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Chemical information

Composition
Formula: C14H12O2 / Number of atoms: 28 / Formula weight: 212.244 / Formal charge: 0
Others

1mhw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BP4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1MHW
History
Create componentAug 23, 2002
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify backboneNov 3, 2023
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / HMDB / 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

ACDLabs 12.01O=C(O)Cc1ccc(cc1)c2ccccc2
CACTVS 3.370OC(=O)Cc1ccc(cc1)c2ccccc2
OpenEye OEToolkits 1.7.0c1ccc(cc1)c2ccc(cc2)CC(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)Cc1ccc(cc1)c2ccccc2
OpenEye OEToolkits 1.7.0c1ccc(cc1)c2ccc(cc2)CC(=O)O

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InChI

InChI 1.03InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)

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InChIKey

InChI 1.03QRZAKQDHEVVFRX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01biphenyl-4-ylacetic acid
OpenEye OEToolkits 1.7.02-(4-phenylphenyl)ethanoic acid

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PDB entries

Showing all 4 items

PDB-7b8j:
Notum-Fragment 163

PDB-7hlz:
PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z256709358

PDB-7imc:
Group deposition for crystallographic fragment screening of SARS-CoV-2 nucleocapsid protein (CTD) -- Crystal Structure of SARS-CoV-2 nucleocapsid protein (CTD) in complex with Z2856434779 (Nprot-x0374)

PDB-7nbc:
Crystal structure of human serine racemase in complex with DSiP fragment Z2856434779, XChem fragment screen.

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