2QM
Summary
| Name: | N~2~-{[(S)-carboxy(4-hydroxyphenyl)methyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine |
| Formula: | C22 H24 I N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 569.346 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-{[(S)-carboxy(4-hydroxyphenyl)methyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(1S)-1-(4-hydroxyphenyl)-2-oxidanyl-2-oxidanylidene-ethyl]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(c2ccc(O)cc2)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H24IN3O7/c23-15-8-4-14(5-9-15)19(28)24-12-2-1-3-17(20(29)30)25-22(33)26-18(21(31)32)13-6-10-16(27)11-7-13/h4-11,17-18,27H,1-3,12H2,(H,24,28)(H,29,30)(H,31,32)(H2,25,26,33)/t17-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | GVEULWULTXBFPM-ROUUACIJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@H](C(O)=O)c2ccc(O)cc2 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[CH](C(O)=O)c2ccc(O)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1[C@@H](C(=O)O)NC(=O)N[C@@H](CCCCNC(=O)c2ccc(cc2)I)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(C(=O)O)NC(=O)NC(CCCCNC(=O)c2ccc(cc2)I)C(=O)O)O |
