DI5
Summary
| Name: | AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH |
| Formula: | C20 H31 B N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 418.295 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-acetyl-D-phenylalanyl-N-[(1R)-4-amino-1-(dihydroxyboranyl)butyl]-L-prolinamide |
| OpenEye OEToolkits | 1.5.0 | [(1R)-1-[[(2S)-1-[(2R)-2-acetamido-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-4-amino-butyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(B(O)O)CCCN)C2N(C(=O)C(NC(=O)C)Cc1ccccc1)CCC2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)B(O)O |
| SMILES | CACTVS | 3.341 | CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCN)B(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | B([C@H](CCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)C)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | B(C(CCCN)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)NC(=O)C)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H31BN4O5/c1-14(26)23-16(13-15-7-3-2-4-8-15)20(28)25-12-6-9-17(25)19(27)24-18(21(29)30)10-5-11-22/h2-4,7-8,16-18,29-30H,5-6,9-13,22H2,1H3,(H,23,26)(H,24,27)/t16-,17+,18+/m1/s1 |
| InChIKey | InChI | 1.03 | YKWKWNKWBGQECF-SQNIBIBYSA-N |
