CB9

?

Summary

Name:(2R,4S)-2-[(1R)-1-{[(2S)-2-carboxy-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Synonyms:Bound form of Carbenicillin
Formula:C17 H20 N2 O6 S
Formal charge:0
Molecular weight:380.416 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R,4S)-2-[(1R)-1-{[(2S)-2-carboxy-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
OpenEye OEToolkits1.7.6(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxidanylidene-1-[[(2S)-3-oxidanyl-3-oxidanylidene-2-phenyl-propanoyl]amino]ethyl]-1,3-thiazolidine-4-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)C(=O)O
InChIInChI1.03InChI=1S/C17H20N2O6S/c1-17(2)12(16(24)25)19-14(26-17)10(8-20)18-13(21)11(15(22)23)9-6-4-3-5-7-9/h3-8,10-12,14,19H,1-2H3,(H,18,21)(H,22,23)(H,24,25)/t10-,11+,12+,14-/m1/s1
InChIKeyInChI1.03YABPSSAFCROUQF-OWTLIXCDSA-N
SMILES_CANONICALCACTVS3.370CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@@H](C(O)=O)c2ccccc2)C=O
SMILESCACTVS3.370CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](C(O)=O)c2ccccc2)C=O
SMILES_CANONICALOpenEye OEToolkits1.7.6CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@H](c2ccccc2)C(=O)O)C(=O)O)C
SMILESOpenEye OEToolkits1.7.6CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccccc2)C(=O)O)C(=O)O)C
167518
PDB entries from 2020-08-12