CDS
Summary
| Name: | (2R)-2-[(1R)-1-{[(2Z)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(METHOXYIMINO)ACETYL]AMINO}-2-OXOETHYL]-5-[(Z)-2-(4-METHYL-1,3-THIAZOL-5-YL)VINYL]-3,6-DIHYDRO-2H-1,3-THIAZINE-4-CARBOXYLIC ACID |
| Formula: | C19 H20 N6 O5 S3 |
| Formal charge: | 0 |
| Formula weight: | 508.594 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (2R)-2-[(1R)-1-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxo-ethyl]-5-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=CC(NC(=O)/C(=N\OC)c1nc(sc1)N)C2SCC(=C(N2)C(=O)O)/C=C\c3scnc3C |
| SMILES_CANONICAL | CACTVS | 3.341 | CO\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(CS1)\C=C/c2scnc2C)C(O)=O)c3csc(N)n3 |
| SMILES | CACTVS | 3.341 | CON=C(C(=O)N[CH](C=O)[CH]1NC(=C(CS1)C=Cc2scnc2C)C(O)=O)c3csc(N)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(scn1)\C=C/C2=C(N[C@H](SC2)[C@@H](C=O)NC(=O)/C(=N\OC)/c3csc(n3)N)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(scn1)C=CC2=C(NC(SC2)C(C=O)NC(=O)C(=NOC)c3csc(n3)N)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H20N6O5S3/c1-9-13(33-8-21-9)4-3-10-6-31-17(24-14(10)18(28)29)11(5-26)22-16(27)15(25-30-2)12-7-32-19(20)23-12/h3-5,7-8,11,17,24H,6H2,1-2H3,(H2,20,23)(H,22,27)(H,28,29)/b4-3-,25-15-/t11-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | XCLKPDQELZKNLK-KRRFQGJCSA-N |
