2LQ
Summary
| Name: | 4-{[(1R,4E)-cyclooct-4-en-1-ylcarbonyl]amino}-L-phenylalanine |
| Formula: | C18 H24 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 316.395 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(1R,4E)-cyclooct-4-en-1-ylcarbonyl]amino}-L-phenylalanine |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-azanyl-3-[4-[[(1R,4E)-cyclooct-4-en-1-yl]carbonylamino]phenyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)Cc1ccc(cc1)NC(=O)C2CCC=CCCC2 |
| InChI | InChI | 1.03 | InChI=1S/C18H24N2O3/c19-16(18(22)23)12-13-8-10-15(11-9-13)20-17(21)14-6-4-2-1-3-5-7-14/h1-2,8-11,14,16H,3-7,12,19H2,(H,20,21)(H,22,23)/b2-1+/t14-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | NTVNNTNXRKFWIK-BJEUKDNBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](Cc1ccc(NC(=O)[C@@H]2CCC\C=C\CC2)cc1)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](Cc1ccc(NC(=O)[CH]2CCCC=CCC2)cc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1C[C@@H](C(=O)O)N)NC(=O)[C@@H]2CCC/C=C/CC2 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1CC(C(=O)O)N)NC(=O)C2CCCC=CCC2 |
