Chemical Components in the PDB

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OCB : Summary

Code

OCB

One-letter code

X

Molecule name

OCTANOYLCARNITINE

Synonyms

3-CARBOXY-N,N,N-TRIMETHYL-2-(OCTANOYLOXY)PROPAN-1-AMINIUM

Systematic names

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

Formula

C15 H30 N O4

Formal charge

1

Molecular weight

288.403 Da

SMILES

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

IUPAC InChI

InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/p+1/t13-/m1/s1

IUPAC InChI key

CXTATJFJDMJMIY-CYBMUJFWSA-O
OCB

wwPDB Information

Atom count

50 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-10-12

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned