8VB
Summary
| Name: | 2-[[3-[[5-(3-iodanylphenyl)carbonylthiophen-2-yl]carbonylamino]phenyl]methyl]propanedioic acid |
| Synonyms: | JES107 polotyrin |
| Formula: | C22 H16 I N O6 S |
| Formal charge: | 0 |
| Formula weight: | 549.335 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 2-[[3-[[5-(3-iodanylphenyl)carbonylthiophen-2-yl]carbonylamino]phenyl]methyl]propanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H16INO6S/c23-14-5-2-4-13(11-14)19(25)17-7-8-18(31-17)20(26)24-15-6-1-3-12(9-15)10-16(21(27)28)22(29)30/h1-9,11,16H,10H2,(H,24,26)(H,27,28)(H,29,30) |
| InChIKey | InChI | 1.03 | YFWFBHQNVREQSD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C(Cc1cccc(NC(=O)c2sc(cc2)C(=O)c3cccc(I)c3)c1)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)C(Cc1cccc(NC(=O)c2sc(cc2)C(=O)c3cccc(I)c3)c1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)NC(=O)c2ccc(s2)C(=O)c3cccc(c3)I)CC(C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)NC(=O)c2ccc(s2)C(=O)c3cccc(c3)I)CC(C(=O)O)C(=O)O |
