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Summary

Name:(2R,4S)-2-{(R)-carboxy[(2,6-dimethoxybenzoyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Synonyms:METHICILLIN, hydroxylated form
Formula:C17 H22 N2 O7 S
Formal charge:0
Molecular weight:398.431 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R,4S)-2-{(R)-carboxy[(2,6-dimethoxybenzoyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
OpenEye OEToolkits1.7.6(2R,4S)-2-[(1R)-1-[(2,6-dimethoxyphenyl)carbonylamino]-2-oxidanyl-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)c2c(OC)cccc2OC
InChIInChI1.03InChI=1S/C17H22N2O7S/c1-17(2)12(16(23)24)19-14(27-17)11(15(21)22)18-13(20)10-8(25-3)6-5-7-9(10)26-4/h5-7,11-12,14,19H,1-4H3,(H,18,20)(H,21,22)(H,23,24)/t11-,12-,14+/m0/s1
InChIKeyInChI1.03JTBCYLJHKDNILB-SGMGOOAPSA-N
SMILES_CANONICALCACTVS3.370COc1cccc(OC)c1C(=O)N[C@@H]([C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=O
SMILESCACTVS3.370COc1cccc(OC)c1C(=O)N[CH]([CH]2N[CH](C(O)=O)C(C)(C)S2)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.6CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)c2c(cccc2OC)OC)C(=O)O)C
SMILESOpenEye OEToolkits1.7.6CC1(C(NC(S1)C(C(=O)O)NC(=O)c2c(cccc2OC)OC)C(=O)O)C
171916
PDB entries from 2020-12-02