DXU
Summary
| Name: | (3R,4R,5R)-3-(2,6-dichlorophenyl)-N-{(1R)-1-[(2R,4S)-4-(dihydroxymethyl)-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-oxoethyl} -5-methyl-1,2-oxazolidine-4-carboxamide |
| Synonyms: | dicloxacillin - open form |
| Formula: | C19 H25 Cl2 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 478.39 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,4R,5R)-3-(2,6-dichlorophenyl)-N-{(1R)-1-[(2R,4S)-4-(dihydroxymethyl)-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-oxoethyl}-5-methyl-1,2-oxazolidine-4-carboxamide |
| OpenEye OEToolkits | 1.7.6 | (4R,5R)-3-[2,6-bis(chloranyl)phenyl]-N-[(1R)-1-[(2R,4S)-4-[bis(oxidanyl)methyl]-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-oxidanylidene-ethyl]-5-methyl-1,2-oxazolidine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C=O)C1SC(C(N1)C(O)O)(C)C)C3C(c2c(Cl)cccc2Cl)NOC3C |
| InChI | InChI | 1.03 | InChI=1S/C19H25Cl2N3O5S/c1-8-12(14(24-29-8)13-9(20)5-4-6-10(13)21)16(26)22-11(7-25)17-23-15(18(27)28)19(2,3)30-17/h4-8,11-12,14-15,17-18,23-24,27-28H,1-3H3,(H,22,26)/t8-,11-,12+,14-,15+,17-/m1/s1 |
| InChIKey | InChI | 1.03 | AXRWQAUUTZEPPM-YSIYDJFASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1ON[C@H]([C@H]1C(=O)N[C@H](C=O)[C@@H]2N[C@@H](C(O)O)C(C)(C)S2)c3c(Cl)cccc3Cl |
| SMILES | CACTVS | 3.385 | C[CH]1ON[CH]([CH]1C(=O)N[CH](C=O)[CH]2N[CH](C(O)O)C(C)(C)S2)c3c(Cl)cccc3Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1[C@@H](C(NO1)c2c(cccc2Cl)Cl)C(=O)N[C@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(C(NO1)c2c(cccc2Cl)Cl)C(=O)NC(C=O)C3NC(C(S3)(C)C)C(O)O |
