Chemical Components in the PDB

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OIN : Summary

Code

OIN

One-letter code

X

Molecule name

(1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL (2R)-3-HYDROXY-2-PHENYLPROPANOATE

Synonyms

ATROPINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3-exo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate
OpenEye OEToolkits 1.5.0 [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenyl-propanoate

Formula

C17 H23 N O3

Formal charge

0

Molecular weight

289.369 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC2CC1N(C)C(CC1)C2)C(c3ccccc3)CO
SMILES CACTVS 3.341 CN1[CH]2CC[CH]1CC(C2)OC(=O)[CH](CO)c3ccccc3
SMILES OpenEye OEToolkits 1.5.0 CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3
Canonical SMILES CACTVS 3.341 CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3

IUPAC InChI

InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m1/s1

IUPAC InChI key

RKUNBYITZUJHSG-QKPAOTATSA-N
OIN

wwPDB Information

Atom count

44 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2004-06-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned