A1ER2
Summary
| Name: | 2-[[2-chloranyl-6-ethyl-4-[2-[[(E)-4-oxidanyl-4-oxidanylidene-but-2-enoyl]amino]ethylcarbamoyl]phenyl]amino]benzoic acid |
| Formula: | C22 H22 Cl N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 459.88 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[[2-chloranyl-6-ethyl-4-[2-[[(~{E})-4-oxidanyl-4-oxidanylidene-but-2-enoyl]amino]ethylcarbamoyl]phenyl]amino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H22ClN3O6/c1-2-13-11-14(21(30)25-10-9-24-18(27)7-8-19(28)29)12-16(23)20(13)26-17-6-4-3-5-15(17)22(31)32/h3-8,11-12,26H,2,9-10H2,1H3,(H,24,27)(H,25,30)(H,28,29)(H,31,32)/b8-7+ |
| InChIKey | InChI | 1.06 | WWXZWJCMHLKBNT-BQYQJAHWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1cc(cc(Cl)c1Nc2ccccc2C(O)=O)C(=O)NCCNC(=O)\C=C\C(O)=O |
| SMILES | CACTVS | 3.385 | CCc1cc(cc(Cl)c1Nc2ccccc2C(O)=O)C(=O)NCCNC(=O)C=CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1cc(cc(c1Nc2ccccc2C(=O)O)Cl)C(=O)NCCNC(=O)/C=C/C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1cc(cc(c1Nc2ccccc2C(=O)O)Cl)C(=O)NCCNC(=O)C=CC(=O)O |
