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- ChemComp-F1U: (1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: F1U
NameName: (1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol
Synonyms: (s,s)-tramadol

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Chemical information

Composition
Formula: C16H25NO2 / Number of atoms: 44 / Formula weight: 263.375 / Formal charge: 0
Others

6m47

Type: non-polymer / PDB classification: HETAIN / Three letter code: F1U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6M47
History
Create componentMar 13, 2020
Modify synonymsJun 5, 2020
Initial releaseFeb 17, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / Nikkaji / PubChem / PubChem_TPharma / 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 3.385COc1cccc(c1)[C]2(O)CCCC[CH]2CN(C)C
OpenEye OEToolkits 2.0.7CN(C)CC1CCCCC1(c2cccc(c2)OC)O

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SMILES CANONICAL

CACTVS 3.385COc1cccc(c1)[C@]2(O)CCCC[C@H]2CN(C)C
OpenEye OEToolkits 2.0.7CN(C)C[C@@H]1CCCC[C@]1(c2cccc(c2)OC)O

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InChI

InChI 1.03InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m0/s1

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InChIKey

InChI 1.03TVYLLZQTGLZFBW-GOEBONIOSA-N

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PDB entries

Showing all 1 items

PDB-6m47:
X-ray structure of a Drosophila dopamine transporter with NET-like mutations (D121G/S426M/F471L) in tramadol bound form

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