Obsolete: SOY
Summary
| Name: | OXACILLIN-ACYLATED SERINE |
| Formula: | C22 H26 N4 O8 S |
| Formal charge: | 0 |
| Formula weight: | 506.529 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,4S)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-1-{[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (2R,4S)-2-[(1R)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propoxy]-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylamino]-2-oxo-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
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)c3c(onc3c2ccccc2)C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1onc(c2ccccc2)c1C(=O)N[C@@H]([C@@H]3N[C@@H](C(O)=O)C(C)(C)S3)C(=O)OC[C@H](N)C(O)=O |
| SMILES | CACTVS | 3.341 | Cc1onc(c2ccccc2)c1C(=O)N[CH]([CH]3N[CH](C(O)=O)C(C)(C)S3)C(=O)OC[CH](N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(no1)c2ccccc2)C(=O)N[C@@H]([C@@H]3N[C@H](C(S3)(C)C)C(=O)O)C(=O)OC[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(no1)c2ccccc2)C(=O)NC(C3NC(C(S3)(C)C)C(=O)O)C(=O)OCC(C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C22H26N4O8S/c1-10-13(14(26-34-10)11-7-5-4-6-8-11)17(27)24-15(21(32)33-9-12(23)19(28)29)18-25-16(20(30)31)22(2,3)35-18/h4-8,12,15-16,18,25H,9,23H2,1-3H3,(H,24,27)(H,28,29)(H,30,31)/t12-,15-,16-,18+/m0/s1 |
| InChIKey | InChI | 1.03 | LOAYLVQZXPKDED-VYSRMENRSA-N |
