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- ChemComp-9PL: (3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9PL
NameName: (3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one
Synonyms: PILOCARPINE

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Chemical information

Composition
Formula: C11H16N2O2 / Number of atoms: 31 / Formula weight: 208.257 / Formal charge: 0
Others

3t3z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9PL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3T3Z
History
Create componentJul 26, 2011
Modify model coordinates codeAug 12, 2011
Other modificationSep 29, 2011
Modify synonymsMar 1, 2021
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=C2OCC(Cc1n(cnc1)C)C2CC
CACTVS 3.370CC[CH]1[CH](COC1=O)Cc2cncn2C
OpenEye OEToolkits 1.7.2CCC1C(COC1=O)Cc2cncn2C

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SMILES CANONICAL

CACTVS 3.370CC[C@H]1[C@H](COC1=O)Cc2cncn2C
OpenEye OEToolkits 1.7.2CC[C@H]1[C@H](COC1=O)Cc2cncn2C

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InChI

InChI 1.03InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1

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InChIKey

InChI 1.03QCHFTSOMWOSFHM-WPRPVWTQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one
OpenEye OEToolkits 1.7.2(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one

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PDB entries

Showing all 4 items

PDB-3t3q:
Human Cytochrome P450 2A6 I208S/I300F/G301A/S369G in complex with Pilocarpine

PDB-3t3r:
Human Cytochrome P450 2A6 in complex with Pilocarpine

PDB-3t3s:
Human Cytochrome P450 2A13 in complex with Pilocarpine

PDB-3t3z:
Human Cytochrome P450 2E1 in complex with pilocarpine

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