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9PL : Summary
Code
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9PL
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One-letter code
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X
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Molecule name
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(3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one
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Synonyms
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PILOCARPINE
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Systematic names
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Formula
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C11 H16 N2 O2
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Formal charge
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0
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Molecular weight
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208.257 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C2OCC(Cc1n(cnc1)C)C2CC |
SMILES
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CACTVS |
3.370 |
CC[CH]1[CH](COC1=O)Cc2cncn2C |
SMILES
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OpenEye OEToolkits |
1.7.2 |
CCC1C(COC1=O)Cc2cncn2C |
Canonical SMILES
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CACTVS |
3.370 |
CC[C@H]1[C@H](COC1=O)Cc2cncn2C |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
CC[C@H]1[C@H](COC1=O)Cc2cncn2C |
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IUPAC InChI | InChI=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 |
IUPAC InChI key | QCHFTSOMWOSFHM-WPRPVWTQSA-N |
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wwPDB Information |
Atom count
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31 (15 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2011-07-26
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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