Chemical Components in the PDB

pdbe.org/chem
spacer

04X : Summary

Code

04X

One-letter code

X

Molecule name

(2S)-5-(morpholin-4-ylmethyl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-5-(morpholin-4-ylmethyl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid
OpenEye OEToolkits 1.9.2 (2S)-5-(morpholin-4-ylmethyl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid

Formula

C11 H18 N2 O3

Formal charge

0

Molecular weight

226.272 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1NCC(=CC1)CN2CCOCC2
SMILES CACTVS 3.385 OC(=O)[CH]1CC=C(CN1)CN2CCOCC2
SMILES OpenEye OEToolkits 1.9.2 C1COCCN1CC2=CCC(NC2)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1CC=C(CN1)CN2CCOCC2
Canonical SMILES OpenEye OEToolkits 1.9.2 C1COCCN1CC2=CC[C@H](NC2)C(=O)O

IUPAC InChI

InChI=1S/C11H18N2O3/c14-11(15)10-2-1-9(7-12-10)8-13-3-5-16-6-4-13/h1,10,12H,2-8H2,(H,14,15)/t10-/m0/s1

IUPAC InChI key

IIQVKGCHPWVHMA-JTQLQIEISA-N
04X

wwPDB Information

Atom count

34 (16 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-19

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned