Obsolete: PG1
Summary
Name: | PENICILLIN G ACYL-SERINE |
Formula: | C19 H23 N3 O7 S |
Formal charge: | -2 |
Formula weight: | 437.467 Da |
Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | (2R,4S)-2-{(1R)-2-[(2S)-2-amino-2-carboxylatoethoxy]-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylate |
OpenEye OEToolkits | 1.5.0 | (2R,4S)-2-[(1R)-2-[(2S)-2-amino-3-oxido-3-oxo-propoxy]-2-oxo-1-(2-phenylethanoylamino)ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)OCC(C([O-])=O)N)C1SC(C(N1)C([O-])=O)(C)C)Cc2ccccc2 |
SMILES_CANONICAL | CACTVS | 3.341 | CC1(C)S[C@@H](N[C@H]1C([O-])=O)[C@H](NC(=O)Cc2ccccc2)C(=O)OC[C@H](N)C([O-])=O |
SMILES | CACTVS | 3.341 | CC1(C)S[CH](N[CH]1C([O-])=O)[CH](NC(=O)Cc2ccccc2)C(=O)OC[CH](N)C([O-])=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1([C@@H](N[C@H](S1)[C@@H](C(=O)OC[C@@H](C(=O)[O-])N)NC(=O)Cc2ccccc2)C(=O)[O-])C |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1(C(NC(S1)C(C(=O)OCC(C(=O)[O-])N)NC(=O)Cc2ccccc2)C(=O)[O-])C |
InChI | InChI | 1.03 | InChI=1S/C19H25N3O7S/c1-19(2)14(17(26)27)22-15(30-19)13(18(28)29-9-11(20)16(24)25)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-15,22H,8-9,20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)/p-2/t11-,13-,14-,15+/m0/s1 |
InChIKey | InChI | 1.03 | USNINKBPBVKHHZ-CYUUQNCZSA-L |