Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:

L-Citrulline image

View large 3D structure

Molecular Formula: C6 H13 N3 O3

Natural Isotopic Abundance Mass: 175.1857200000

Mono-Isotopic Molecular Masses:

  • C12N14: 175.095691299
  • C13N14: 181.115820326
  • C12N15: 178.086795979
  • C13N15: 184.1069250056

InChI String: 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

isomeric SMILES: C(C[C@@H](C(=O)O)N)CNC(=O)N

canonical SMILES: C(CC(C(=O)O)N)CNC(=O)N

(2S)-2-amino-5-(carbamoylamino)pentanoic acid

IUPAC traditional: IUPAC cas: IUPAC openeye
(2S)-2-amino-5-ureido-pentanoic acid

IUPAC systematic
(2S)-2-amino-5-(aminocarbonylamino)pentanoic acid

PubChem Substance (SID):   85164881   152965   3621
PubChem Compound (CID):   9750
KEGG: Compound ID   C00327
CAS Registry IDs:   372-75-8
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CHEBI 16349   EINECS 206-759-6   NSC 27425

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,