Chemical Components in the PDB

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ECG : Summary

Code

ECG

One-letter code

X

Molecule name

3-HYDROXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER

Synonyms

ECGONINE METHYL ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
OpenEye OEToolkits 1.5.0 methyl (1S,3S,4R,5R,8S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate

Formula

C10 H17 N O3

Formal charge

0

Molecular weight

199.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC)C2C1N(C)C(CC1)CC2O
SMILES CACTVS 3.341 COC(=O)[CH]1[CH](O)C[CH]2CC[CH]1N2C
SMILES OpenEye OEToolkits 1.5.0 CN1C2CCC1C(C(C2)O)C(=O)OC
Canonical SMILES CACTVS 3.341 COC(=O)[C@H]1[C@@H](O)C[C@@H]2CC[C@H]1N2C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N@]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O)C(=O)OC

IUPAC InChI

InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1

IUPAC InChI key

QIQNNBXHAYSQRY-UYXSQOIJSA-N
ECG

wwPDB Information

Atom count

31 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-08-11

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned