Chemical Components in the PDB

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C1J : Summary

Code

C1J

One-letter code

R

Molecule name

N~5~-(N-octylcarbamimidoyl)-L-ornithine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~5~-(N-octylcarbamimidoyl)-L-ornithine
OpenEye OEToolkits 2.0.6 (2~{S})-2-azanyl-5-[(~{N}-octylcarbamimidoyl)amino]pentanoic acid

Formula

C14 H30 N4 O2

Formal charge

0

Molecular weight

286.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(C(O)=O)CCCN/C(NCCCCCCCC)=N
SMILES CACTVS 3.385 CCCCCCCCNC(=N)NCCC[CH](N)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCNC(=N)NCCCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 CCCCCCCCNC(=N)NCCC[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C(/NCCCCCCCC)\NCCC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C14H30N4O2/c1-2-3-4-5-6-7-10-17-14(16)18-11-8-9-12(15)13(19)20/h12H,2-11,15H2,1H3,(H,19,20)(H3,16,17,18)/t12-/m0/s1

IUPAC InChI key

LFWWNZPTJURVEX-LBPRGKRZSA-N
C1J

wwPDB Information

Atom count

50 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

Yes

Standard parent

ARG

Defined at

2017-09-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned