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- ChemComp-EID: Lofentanil -

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Basic information

EntryDatabase: PDB chemical components / ID: EID
NameName: Lofentanil
Synonyms: methyl (3R,4S)-3-methyl-1-(2-phenylethyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate

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Chemical information

Composition
Formula: C25H32N2O3 / Number of atoms: 62 / Formula weight: 408.533 / Formal charge: 0
Others

7t2h

Type: non-polymer / PDB classification: HETAD / Three letter code: EID / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7T2H
History
Create componentDec 6, 2021
Initial releaseDec 7, 2022
External linksUniChem / ChemSpider / 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(OC)C1(CCN(CCc2ccccc2)CC1C)N(c1ccccc1)C(=O)CC
CACTVS 3.385CCC(=O)N(c1ccccc1)[C]2(CCN(CCc3ccccc3)C[CH]2C)C(=O)OC
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccccc1)C2(CCN(CC2C)CCc3ccccc3)C(=O)OC

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N(c1ccccc1)[C@]2(CCN(CCc3ccccc3)C[C@H]2C)C(=O)OC
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccccc1)[C@]2(CCN(C[C@H]2C)CCc3ccccc3)C(=O)OC

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InChI

InChI 1.03InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m1/s1

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InChIKey

InChI 1.03IMYHGORQCPYVBZ-NLFFAJNJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (3R,4S)-3-methyl-1-(2-phenylethyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate
OpenEye OEToolkits 2.0.7methyl (3~{R},4~{S})-3-methyl-1-(2-phenylethyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate

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PDB entries

Showing all 1 items

PDB-7t2h:
CryoEM structure of mu-opioid receptor - Gi protein complex bound to lofentanil (LFT)

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