CIL
Summary
| Name: | CILASTATIN |
| Formula: | C16 H26 N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 358.453 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2Z)-7-[(2-amino-2-carboxyethyl)sulfanyl]-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid |
| OpenEye OEToolkits | 1.5.0 | (Z)-7-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropyl]carbonylamino]hept-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N\C(=C/CCCCSCC(C(=O)O)N)C(=O)O)C1CC1(C)C |
| InChI | InChI | 1.03 | InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11?/m1/s1 |
| InChIKey | InChI | 1.03 | DHSUYTOATWAVLW-MSSAFCDDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)C[C@@H]1C(=O)N\C(=C/CCCCSCC(N)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC1(C)C[CH]1C(=O)NC(=CCCCCSCC(N)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | CC1(C[C@@H]1C(=O)N/C(=C\CCCCSCC(C(=O)O)N)/C(=O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.5 | CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)O)N)C(=O)O)C |
