WY4
Summary
| Name: | 7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6-FORMYL-2,7-DIHYDRO- [1,4]THIAZEPINE-3-CARBOXYLIC ACID |
| Formula: | C13 H13 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 307.325 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (7R)-7-(5,6-dihydro-8H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-formyl-2,7-dihydro-1,4-thiazepine-3-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (7R)-7-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-methanoyl-2,7-dihydro-1,4-thiazepine-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C1=NC=C(C=O)C(SC1)c2nc3n(c2)CCOC3 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)C1=NC=C(C=O)[C@@H](SC1)c2cn3CCOCc3n2 |
| SMILES | CACTVS | 3.341 | OC(=O)C1=NC=C(C=O)[CH](SC1)c2cn3CCOCc3n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c(nc2n1CCOC2)[C@H]3C(=CN=C(CS3)C(=O)O)C=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1c(nc2n1CCOC2)C3C(=CN=C(CS3)C(=O)O)C=O |
| InChI | InChI | 1.03 | InChI=1S/C13H13N3O4S/c17-5-8-3-14-10(13(18)19)7-21-12(8)9-4-16-1-2-20-6-11(16)15-9/h3-5,12H,1-2,6-7H2,(H,18,19)/t12-/m1/s1 |
| InChIKey | InChI | 1.03 | CTKODGPKPNVQNS-GFCCVEGCSA-N |
