Chemical Components in the PDB

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9PL : Summary

Code

9PL

One-letter code

X

Molecule name

(3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one

Synonyms

PILOCARPINE

Systematic names

ProgramVersionName
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

Formula

C11 H16 N2 O2

Formal charge

0

Molecular weight

208.257 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2OCC(Cc1n(cnc1)C)C2CC
SMILES CACTVS 3.370 CC[CH]1[CH](COC1=O)Cc2cncn2C
SMILES OpenEye OEToolkits 1.7.2 CCC1C(COC1=O)Cc2cncn2C
Canonical SMILES CACTVS 3.370 CC[C@H]1[C@H](COC1=O)Cc2cncn2C
Canonical SMILES OpenEye OEToolkits 1.7.2 CC[C@H]1[C@H](COC1=O)Cc2cncn2C

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
9PL

wwPDB Information

Atom count

31 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-26

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned