2QQ
Summary
| Name: | N~2~-{[(1S)-1-carboxybut-3-yn-1-yl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine |
| Formula: | C19 H22 I N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 515.299 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-{[(1S)-1-carboxybut-3-yn-1-yl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine |
| OpenEye OEToolkits | 1.7.6 | (2S)-6-[(4-iodophenyl)carbonylamino]-2-[[(2S)-1-oxidanyl-1-oxidanylidene-pent-4-yn-2-yl]carbamoylamino]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1ccc(I)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CC#C |
| InChI | InChI | 1.03 | InChI=1S/C19H22IN3O6/c1-2-5-14(17(25)26)22-19(29)23-15(18(27)28)6-3-4-11-21-16(24)12-7-9-13(20)10-8-12/h1,7-10,14-15H,3-6,11H2,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t14-,15-/m0/s1 |
| InChIKey | InChI | 1.03 | RJKIJHLQIZZWQR-GJZGRUSLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](CC#C)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[CH](CC#C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C#CC[C@@H](C(=O)O)NC(=O)N[C@@H](CCCCNC(=O)c1ccc(cc1)I)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C#CCC(C(=O)O)NC(=O)NC(CCCCNC(=O)c1ccc(cc1)I)C(=O)O |
