2QP
Summary
| Name: | N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine |
| Formula: | C21 H24 I N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 557.336 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-3-(furan-2-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoylamino]-6-[(4-iodophenyl)carbonylamino]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Ic1ccc(cc1)C(=O)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)Cc2occc2 |
| InChI | InChI | 1.03 | InChI=1S/C21H24IN3O7/c22-14-8-6-13(7-9-14)18(26)23-10-2-1-5-16(19(27)28)24-21(31)25-17(20(29)30)12-15-4-3-11-32-15/h3-4,6-9,11,16-17H,1-2,5,10,12H2,(H,23,26)(H,27,28)(H,29,30)(H2,24,25,31)/t16-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | XDHPABCLBICMJM-IRXDYDNUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](Cc2occc2)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[CH](Cc2occc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(oc1)C[C@@H](C(=O)O)NC(=O)N[C@@H](CCCCNC(=O)c2ccc(cc2)I)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(oc1)CC(C(=O)O)NC(=O)NC(CCCCNC(=O)c2ccc(cc2)I)C(=O)O |
