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- ChemComp-WPT: 3-(4-{[(3-phenoxyphenyl)methyl]amino}phenyl)propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: WPT
NameName: 3-(4-{[(3-phenoxyphenyl)methyl]amino}phenyl)propanoic acid

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Chemical information

Composition
Formula: C22H21NO3 / Number of atoms: 47 / Formula weight: 347.407 / Formal charge: 0
Others

8h4k

Type: non-polymer / PDB classification: HETAIN / Three letter code: WPT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8H4K
History
Create componentOct 11, 2022
Initial releaseJun 21, 2023
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / 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)CCc1ccc(cc1)NCc1cc(Oc2ccccc2)ccc1
CACTVS 3.385OC(=O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2cccc(c2)CNc3ccc(cc3)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2cccc(c2)CNc3ccc(cc3)CCC(=O)O

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InChI

InChI 1.06InChI=1S/C22H21NO3/c24-22(25)14-11-17-9-12-19(13-10-17)23-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h1-10,12-13,15,23H,11,14,16H2,(H,24,25)

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InChIKey

InChI 1.06DGENZVKCTGIDRZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(4-{[(3-phenoxyphenyl)methyl]amino}phenyl)propanoic acid
OpenEye OEToolkits 2.0.73-[4-[(3-phenoxyphenyl)methylamino]phenyl]propanoic acid

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PDB entries

Showing all 1 items

PDB-8h4k:
GW9508-bound FFAR4 in complex with Gq

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