2R7
Summary
| Name: | N~2~-[(1-carboxycyclopropyl)carbamoyl]-N~6~-(4-iodobenzoyl)-L-lysine |
| Formula: | C18 H22 I N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 503.288 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-[(1-carboxycyclopropyl)carbamoyl]-N~6~-(4-iodobenzoyl)-L-lysine |
| OpenEye OEToolkits | 1.7.6 | 1-[[(2S)-6-[(4-iodophenyl)carbonylamino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]cyclopropane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)O)CCCCNC(=O)c1ccc(I)cc1)NC2(C(=O)O)CC2 |
| InChI | InChI | 1.03 | InChI=1S/C18H22IN3O6/c19-12-6-4-11(5-7-12)14(23)20-10-2-1-3-13(15(24)25)21-17(28)22-18(8-9-18)16(26)27/h4-7,13H,1-3,8-10H2,(H,20,23)(H,24,25)(H,26,27)(H2,21,22,28)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | VRNHYZLBDDWTFH-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)NC2(CC2)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)NC2(CC2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(=O)NCCCC[C@@H](C(=O)O)NC(=O)NC2(CC2)C(=O)O)I |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(=O)NCCCCC(C(=O)O)NC(=O)NC2(CC2)C(=O)O)I |
