8BB
Summary
| Name: | trans-4-{[(E)-1-amino-2-sulfanylethenyl]carbamoyl}cyclohexanecarboxylic acid |
| Formula: | C10 H16 N2 O3 S |
| Formal charge: | 0 |
| Formula weight: | 244.311 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | trans-4-{[(E)-1-amino-2-sulfanylethenyl]carbamoyl}cyclohexanecarboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 4-[[(E)-1-azanyl-2-sulfanyl-ethenyl]carbamoyl]cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1CCC(C(=O)NC(=C\S)\N)CC1 |
| InChI | InChI | 1.03 | InChI=1S/C10H16N2O3S/c11-8(5-16)12-9(13)6-1-3-7(4-2-6)10(14)15/h5-7,16H,1-4,11H2,(H,12,13)(H,14,15)/b8-5+/t6-,7- |
| InChIKey | InChI | 1.03 | CDTJVPQETGXMJI-YMPIFHGYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | N\C(NC(=O)[C@H]1CC[C@@H](CC1)C(O)=O)=C/S |
| SMILES | CACTVS | 3.370 | NC(NC(=O)[CH]1CC[CH](CC1)C(O)=O)=CS |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1CC(CCC1C(=O)N/C(=C/S)/N)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1CC(CCC1C(=O)NC(=CS)N)C(=O)O |
