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-Cystine image

View large 3D structure

Molecular Formula: C6 H12 N2 O4 S2

Natural Isotopic Abundance Mass: 240.3004800000

Mono-Isotopic Molecular Masses:

  • C12N14: 240.023848264
  • C13N14: 246.043977291
  • C12N15: 242.01791805
  • C13N15: 248.0380470772

InChI String: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1

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

canonical SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
(2R)-2-amino-3-[(2R)-2-amino-2-carboxy-ethyl]disulfanyl-propanoic acid

PubChem Substance (SID):   85164883   209796   3774
PubChem Compound (CID):   67678
KEGG: Compound ID   C00491
CAS Registry IDs:   349-46-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CHEBI 16283   EINECS 206-486-2

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,