BED
Summary
Name: | N,N-[2,5-O-DI-2-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL] |
Synonyms: | INHIBITOR BEA403 |
Formula: | C38 H38 F2 N2 O8 |
Formal charge: | 0 |
Formula weight: | 688.714 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | (2R,3R,4R,5R)-2,5-bis[(2-fluorobenzyl)oxy]-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide (non-preferred name) |
OpenEye OEToolkits | 1.5.0 | (2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | Fc1ccccc1COC(C(=O)NC3c2ccccc2CC3O)C(O)C(O)C(OCc4ccccc4F)C(=O)NC6c5ccccc5CC6O |
SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3ccccc3F)[C@H](O)[C@@H](O)[C@@H](OCc4ccccc4F)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56 |
SMILES | CACTVS | 3.341 | O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](OCc3ccccc3F)[CH](O)[CH](O)[CH](OCc4ccccc4F)C(=O)N[CH]5[CH](O)Cc6ccccc56 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)C[C@H]([C@H]2NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]3c4ccccc4C[C@H]3O)OCc5ccccc5F)O)O)OCc6ccccc6F)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)CC(C2NC(=O)C(C(C(C(C(=O)NC3c4ccccc4CC3O)OCc5ccccc5F)O)O)OCc6ccccc6F)O |
InChI | InChI | 1.03 | InChI=1S/C38H38F2N2O8/c39-27-15-7-3-11-23(27)19-49-35(37(47)41-31-25-13-5-1-9-21(25)17-29(31)43)33(45)34(46)36(50-20-24-12-4-8-16-28(24)40)38(48)42-32-26-14-6-2-10-22(26)18-30(32)44/h1-16,29-36,43-46H,17-20H2,(H,41,47)(H,42,48)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1 |
InChIKey | InChI | 1.03 | LYHLPPXMBKMSSZ-JQFCFGFHSA-N |