BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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6-aminopenicillanic acid

Graphical representations:

6-aminopenicillanic acid image

Molecular Formula: C8 H12 N2 O3 S

Natural Isotopic Abundance Mass: 216.25748

Mono-Isotopic Molecular Masses:

  • C12N14: 216.0568629519
  • C13N14: 224.0837016543
  • C12N15: 218.0509327383
  • C13N15: 226.0777714407

InCHi String: InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1

canonical SMILES: CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C

isomeric SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

PUBCHEM iupac TRADITIONAL NAME
(2S,5R,6R)-6-amino-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

PubChem Substance (SID):   85165114   592657   154380
PubChem Compound (CID):   11082
KEGG: Compound ID   C02954
CAS Registry IDs:   1203-85-6   551-16-6
PDB Chemical Component   X1E
Miscellaneous Databases and IDs:   ChemIDplus 000551166   ChEBI CHEBI:16705   ChemSpider 10611   DiscoveryGate 11082   EINECS 208-993-4   NMRShiftDB 10022987   Sigma-Aldrich 09070_FLUKA

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.