Chemical Components in the PDB

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CIR : Summary

Code

CIR

One-letter code

R

Molecule name

CITRULLINE

Systematic names

ProgramVersionName
ACDLabs 12.01 N~5~-carbamoyl-L-ornithine
OpenEye OEToolkits 1.7.0 (2S)-5-(aminocarbonylamino)-2-azanyl-pentanoic acid

Formula

C6 H13 N3 O3

Formal charge

0

Molecular weight

175.186 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CCCNC(=O)N
SMILES CACTVS 3.370 N[CH](CCCNC(N)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 C(CC(C(=O)O)N)CNC(=O)N
Canonical SMILES CACTVS 3.370 N[C@@H](CCCNC(N)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C(C[C@@H](C(=O)O)N)CNC(=O)N

IUPAC InChI

InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1

IUPAC InChI key

RHGKLRLOHDJJDR-BYPYZUCNSA-N
CIR

wwPDB Information

Atom count

25 (12 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

ARG

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned