Chemical Components in the PDB

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C67 : Summary

Code

C67

One-letter code

R

Molecule name

N~5~-[N-(2-carboxyethyl)carbamimidoyl]-L-ornithine

Systematic names

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

Formula

C9 H18 N4 O4

Formal charge

0

Molecular weight

246.264 Da

SMILES

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

IUPAC InChI

InChI=1S/C9H18N4O4/c10-6(8(16)17)2-1-4-12-9(11)13-5-3-7(14)15/h6H,1-5,10H2,(H,14,15)(H,16,17)(H3,11,12,13)/t6-/m0/s1

IUPAC InChI key

SGNRWCNMYREATQ-LURJTMIESA-N
C67

wwPDB Information

Atom count

35 (17 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