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- ChemComp-JLD: [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol -

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Basic information

EntryDatabase: PDB chemical components / ID: JLD
NameName: [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol

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Chemical information

Composition
Formula: C13H18FNO / Number of atoms: 34 / Formula weight: 223.287 / Formal charge: 0
Others

5qen

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JLD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QEN
History
Create componentSep 11, 2018
Initial releaseOct 10, 2018
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / 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 12.01c2(C1CCN(C)CC1CO)ccc(cc2)F
CACTVS 3.385CN1CC[CH]([CH](CO)C1)c2ccc(F)cc2
OpenEye OEToolkits 2.0.6CN1CCC(C(C1)CO)c2ccc(cc2)F

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SMILES CANONICAL

CACTVS 3.385CN1CC[C@H]([C@H](CO)C1)c2ccc(F)cc2
OpenEye OEToolkits 2.0.6CN1CC[C@H]([C@@H](C1)CO)c2ccc(cc2)F

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InChI

InChI 1.03InChI=1S/C13H18FNO/c1-15-7-6-13(11(8-15)9-16)10-2-4-12(14)5-3-10/h2-5,11,13,16H,6-9H2,1H3/t11-,13-/m0/s1

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InChIKey

InChI 1.03CXRHUYYZISIIMT-AAEUAGOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methanol
OpenEye OEToolkits 2.0.6[(3~{S},4~{R})-4-(4-fluorophenyl)-1-methyl-piperidin-3-yl]methanol

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PDB entries

Showing all 1 items

PDB-5qen:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000955b

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