LD0
Summary
| Name: | (2R,4S,5R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-(sulfanylmethyl)-1,3-thiazinane-4-carboxylic acid |
| Formula: | C14 H19 N5 O5 S3 |
| Formal charge: | 0 |
| Formula weight: | 433.526 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,4S,5R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-(sulfanylmethyl)-1,3-thiazinane-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{R},5~{R})-2-[(1~{R})-1-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanylidene-ethyl]-5-(sulfanylmethyl)-1,3-thiazinane-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | SCC1CSC(NC1C(=O)O)C(C=O)NC(=O)C(=N\OC)/c1csc(N)n1 |
| InChI | InChI | 1.03 | InChI=1S/C14H19N5O5S3/c1-24-19-10(8-5-27-14(15)17-8)11(21)16-7(2-20)12-18-9(13(22)23)6(3-25)4-26-12/h2,5-7,9,12,18,25H,3-4H2,1H3,(H2,15,17)(H,16,21)(H,22,23)/b19-10-/t6-,7-,9+,12-/m1/s1 |
| InChIKey | InChI | 1.03 | KKQVBXSQHHBKNE-AZYSTIKISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO/N=C(C(=O)N[C@H](C=O)[C@@H]1N[C@@H]([C@H](CS)CS1)C(O)=O)/c2csc(N)n2 |
| SMILES | CACTVS | 3.385 | CON=C(C(=O)N[CH](C=O)[CH]1N[CH]([CH](CS)CS1)C(O)=O)c2csc(N)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CO/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O)[C@@H]2NC([C@@H](CS2)CS)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CON=C(c1csc(n1)N)C(=O)NC(C=O)C2NC(C(CS2)CS)C(=O)O |
