1SJ
Summary
| Name: | (3S,4R,5R)-4-(acetylamino)-3-carbamimidamido-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid |
| Formula: | C15 H26 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 326.391 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,4R,5R)-4-(acetylamino)-3-carbamimidamido-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (3S,4R,5R)-4-acetamido-3-carbamimidamido-5-pentan-3-yloxy-cyclohexene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1=CC(NC(=[N@H])N)C(NC(=O)C)C(OC(CC)CC)C1 |
| InChI | InChI | 1.03 | InChI=1S/C15H26N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h6,10-13H,4-5,7H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)/t11-,12+,13+/m0/s1 |
| InChIKey | InChI | 1.03 | HGYRNBWLYZJBDT-YNEHKIRRSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC(CC)O[C@@H]1CC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | CCC(CC)O[CH]1CC(=C[CH](NC(N)=N)[CH]1NC(C)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(\N)/N[C@H]1C=C(C[C@H]([C@@H]1NC(=O)C)OC(CC)CC)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(CC)OC1CC(=CC(C1NC(=O)C)NC(=N)N)C(=O)O |
