Chemical Components in the PDB

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152 : Summary

Code

152

One-letter code

X

Molecule name

CARNITINE

Synonyms

(3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium
OpenEye OEToolkits 1.5.0 [(2R)-2,4-dihydroxy-4-oxo-butyl]-trimethyl-azanium

Formula

C7 H16 N O3

Formal charge

1

Molecular weight

162.207 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CC(O)C[N+](C)(C)C
SMILES CACTVS 3.341 C[N+](C)(C)C[CH](O)CC(O)=O
SMILES OpenEye OEToolkits 1.5.0 C[N+](C)(C)CC(CC(=O)O)O
Canonical SMILES CACTVS 3.341 C[N+](C)(C)C[C@H](O)CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N+](C)(C)C[C@@H](CC(=O)O)O

IUPAC InChI

InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1

IUPAC InChI key

PHIQHXFUZVPYII-ZCFIWIBFSA-O
152

wwPDB Information

Atom count

27 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-12-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned