XD1
Summary
Name: | (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
Synonyms: | 6-aminopenicillian, bound form |
Formula: | C8 H14 N2 O3 S |
Formal charge: | 0 |
Formula weight: | 218.273 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
OpenEye OEToolkits | 1.7.6 | (2R,4S)-2-[(1R)-1-azanyl-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C1NC(SC1(C)C)C(N)C=O |
InChI | InChI | 1.03 | InChI=1S/C8H14N2O3S/c1-8(2)5(7(12)13)10-6(14-8)4(9)3-11/h3-6,10H,9H2,1-2H3,(H,12,13)/t4-,5+,6-/m1/s1 |
InChIKey | InChI | 1.03 | SVTWYXMNISTMAS-NGJCXOISSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](N)C=O |
SMILES | CACTVS | 3.370 | CC1(C)S[CH](N[CH]1C(O)=O)[CH](N)C=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1([C@@H](N[C@H](S1)[C@@H](C=O)N)C(=O)O)C |
SMILES | OpenEye OEToolkits | 1.7.6 | CC1(C(NC(S1)C(C=O)N)C(=O)O)C |