X1E

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Summary

Name:(2S,5R,6R)-6-AMINO-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID
Synonyms:6-AMINOPENICILLANIC ACID
Formula:C8 H12 N2 O3 S
Formal charge:0
Molecular weight:216.257 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
OpenEye OEToolkits1.6.1(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C1N2C(=O)C(N)C2SC1(C)C
SMILES_CANONICALCACTVS3.352CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(O)=O
SMILESCACTVS3.352CC1(C)S[CH]2[CH](N)C(=O)N2[CH]1C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.6.1CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C
SMILESOpenEye OEToolkits1.6.1CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C
InChIInChI1.03InChI=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
InChIKeyInChI1.03NGHVIOIJCVXTGV-ALEPSDHESA-N