964
Summary
| Name: | 3-(4-{2-[2-(2-BROMO-ACETYLAMINO)-ETHYLDISULFANYL]-ETHYLCARBAMOYL}-CYCLOHEXYLCARBAMOYL)-PYRAZINE-2-CARBOXYLIC ACID |
| Synonyms: | SP7343-SP7964 |
| Formula: | C19 H27 N5 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 469.578 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-({cis-4-[(2-{[2-(acetylamino)ethyl]disulfanyl}ethyl)carbamoyl]cyclohexyl}carbamoyl)pyrazine-2-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | 3-[[4-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]cyclohexyl]carbamoyl]pyrazine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1nccnc1C(=O)O)NC2CCC(C(=O)NCCSSCCNC(=O)C)CC2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)NCCSSCCNC(=O)[C@H]1CC[C@H](CC1)NC(=O)c2nccnc2C(O)=O |
| SMILES | CACTVS | 3.341 | CC(=O)NCCSSCCNC(=O)[CH]1CC[CH](CC1)NC(=O)c2nccnc2C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)NCCSSCCNC(=O)C1CCC(CC1)NC(=O)c2c(nccn2)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)NCCSSCCNC(=O)C1CCC(CC1)NC(=O)c2c(nccn2)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H27N5O5S2/c1-12(25)20-8-10-30-31-11-9-23-17(26)13-2-4-14(5-3-13)24-18(27)15-16(19(28)29)22-7-6-21-15/h6-7,13-14H,2-5,8-11H2,1H3,(H,20,25)(H,23,26)(H,24,27)(H,28,29)/t13-,14+ |
| InChIKey | InChI | 1.03 | OMSKFAYIWROESZ-OKILXGFUSA-N |
