Chemical Components in the PDB

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C4G : Summary

Code

C4G

One-letter code

R

Molecule name

N~5~-[N-(3-aminopropyl)carbamimidoyl]-L-ornithine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~5~-[N-(3-aminopropyl)carbamimidoyl]-L-ornithine
OpenEye OEToolkits 2.0.6 (2~{S})-2-azanyl-5-[[~{N}-(3-azanylpropyl)carbamimidoyl]amino]pentanoic acid

Formula

C9 H21 N5 O2

Formal charge

0

Molecular weight

231.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(C(O)=O)CCCN\C(=N)NCCCN
SMILES CACTVS 3.385 NCCCNC(=N)NCCC[CH](N)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 C(CC(C(=O)O)N)CNC(=N)NCCCN
Canonical SMILES CACTVS 3.385 NCCCNC(=N)NCCC[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C(/NCCC[C@@H](C(=O)O)N)\NCCCN

IUPAC InChI

InChI=1S/C9H21N5O2/c10-4-2-6-14-9(12)13-5-1-3-7(11)8(15)16/h7H,1-6,10-11H2,(H,15,16)(H3,12,13,14)/t7-/m0/s1

IUPAC InChI key

SXJFFTCQBXWXAY-ZETCQYMHSA-N
C4G

wwPDB Information

Atom count

37 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

Yes

Standard parent

ARG

Defined at

2017-09-13

Last modified at

2017-12-08

Status

Released

Obsoleted

Not Assigned