A1KDX
Summary
| Name: | [(1~{R})-1-[[(2~{R})-4-morpholin-4-yl-4-oxidanylidene-2-(pyrazin-2-ylcarbonylamino)butanoyl]amino]-4-phenyl-butyl]boronic acid |
| Formula: | C23 H30 B N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 483.325 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(1~{R})-1-[[(2~{R})-4-morpholin-4-yl-4-oxidanylidene-2-(pyrazin-2-ylcarbonylamino)butanoyl]amino]-4-phenyl-butyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H30BN5O6/c30-21(29-11-13-35-14-12-29)15-18(27-23(32)19-16-25-9-10-26-19)22(31)28-20(24(33)34)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-10,16,18,20,33-34H,4,7-8,11-15H2,(H,27,32)(H,28,31)/t18-,20+/m1/s1 |
| InChIKey | InChI | 1.06 | SWXZFJMPTMOFNZ-QUCCMNQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OB(O)[C@H](CCCc1ccccc1)NC(=O)[C@@H](CC(=O)N2CCOCC2)NC(=O)c3cnccn3 |
| SMILES | CACTVS | 3.385 | OB(O)[CH](CCCc1ccccc1)NC(=O)[CH](CC(=O)N2CCOCC2)NC(=O)c3cnccn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B([C@H](CCCc1ccccc1)NC(=O)[C@@H](CC(=O)N2CCOCC2)NC(=O)c3cnccn3)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | B(C(CCCc1ccccc1)NC(=O)C(CC(=O)N2CCOCC2)NC(=O)c3cnccn3)(O)O |
