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- ChemComp-S3J: 2-(4-phenylpiperidin-1-yl)ethanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: S3J
NameName: 2-(4-phenylpiperidin-1-yl)ethanoic acid

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Chemical information

Composition
Formula: C13H17NO2 / Number of atoms: 33 / Formula weight: 219.28 / Formal charge: 0
Others

5ras

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S3J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RAS
History
Create componentMar 4, 2020
Modify model coordinates codeMar 6, 2020
Initial releaseApr 22, 2020
External linksUniChem / ChemSpider / ChEMBL / CompTox / 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

CACTVS 3.385OC(=O)CN1CCC(CC1)c2ccccc2
OpenEye OEToolkits 2.0.6c1ccc(cc1)C2CCN(CC2)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CN1CCC(CC1)c2ccccc2
OpenEye OEToolkits 2.0.6c1ccc(cc1)C2CCN(CC2)CC(=O)O

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InChI

InChI 1.03InChI=1S/C13H17NO2/c15-13(16)10-14-8-6-12(7-9-14)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)

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InChIKey

InChI 1.03OAMRZYKCPQKDBJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5ras:
PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with XS036302b

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