Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

ODS : Summary

Code

ODS

One-letter code

X

Molecule name

4-methylpiperazine-1-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-methylpiperazine-1-carboxylic acid
OpenEye OEToolkits 1.7.0 4-methylpiperazine-1-carboxylic acid

Formula

C6 H12 N2 O2

Formal charge

0

Molecular weight

144.172 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)N1CCN(C)CC1
SMILES CACTVS 3.370 CN1CCN(CC1)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 CN1CCN(CC1)C(=O)O
Canonical SMILES CACTVS 3.370 CN1CCN(CC1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CN1CCN(CC1)C(=O)O

IUPAC InChI

InChI=1S/C6H12N2O2/c1-7-2-4-8(5-3-7)6(9)10/h2-5H2,1H3,(H,9,10)

IUPAC InChI key

KNWWGBNAUNTSRV-UHFFFAOYSA-N
ODS

wwPDB Information

Atom count

22 (10 without Hydrogen)

Polymer type

Amino Acid

Type description

peptide-like

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned