561
Summary
| Name: | 6-HYDROXY-3-{(4R)-1-[4-(1-NAPHTHYLAMINO)-4-OXOBUTYL]-1,2,3-TRIAZOLIDIN-4-YL}-1-BENZOFURAN-5-CARBOXYLIC ACID |
| Formula: | C25 H24 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 460.482 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 6-hydroxy-3-{(4R)-1-[4-(naphthalen-1-ylamino)-4-oxobutyl]-1,2,3-triazolidin-4-yl}-1-benzofuran-5-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | 6-hydroxy-3-[(1S,4R)-1-[4-(naphthalen-1-ylamino)-4-oxo-butyl]-1,2,3-triazolidin-4-yl]-1-benzofuran-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(Nc2c1ccccc1ccc2)CCCN5NNC(c3c4cc(c(O)cc4oc3)C(=O)O)C5 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)c1cc2c(occ2[C@@H]3CN(CCCC(=O)Nc4cccc5ccccc45)NN3)cc1O |
| SMILES | CACTVS | 3.341 | OC(=O)c1cc2c(occ2[CH]3CN(CCCC(=O)Nc4cccc5ccccc45)NN3)cc1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)cccc2NC(=O)CCC[N@]3C[C@H](NN3)c4coc5c4cc(c(c5)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)cccc2NC(=O)CCCN3CC(NN3)c4coc5c4cc(c(c5)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C25H24N4O5/c30-22-12-23-17(11-18(22)25(32)33)19(14-34-23)21-13-29(28-27-21)10-4-9-24(31)26-20-8-3-6-15-5-1-2-7-16(15)20/h1-3,5-8,11-12,14,21,27-28,30H,4,9-10,13H2,(H,26,31)(H,32,33)/t21-/m0/s1 |
| InChIKey | InChI | 1.03 | KWXBSQWOCREJEL-NRFANRHFSA-N |
