DI4
Summary
| Name: | AC-(D)PHE-PRO-BOROHOMOLYS-OH |
| Formula: | C22 H35 B N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 446.348 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-acetyl-D-phenylalanyl-N-[(1R)-6-amino-1-(dihydroxyboranyl)hexyl]-L-prolinamide |
| OpenEye OEToolkits | 1.5.0 | [(1R)-1-[[(2S)-1-[(2R)-2-acetamido-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-6-amino-hexyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(B(O)O)CCCCCN)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](CCCCCN)B(O)O |
| SMILES | CACTVS | 3.341 | CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCCCN)B(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | B([C@H](CCCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)C)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | B(C(CCCCCN)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)NC(=O)C)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H35BN4O5/c1-16(28)25-18(15-17-9-4-2-5-10-17)22(30)27-14-8-11-19(27)21(29)26-20(23(31)32)12-6-3-7-13-24/h2,4-5,9-10,18-20,31-32H,3,6-8,11-15,24H2,1H3,(H,25,28)(H,26,29)/t18-,19+,20+/m1/s1 |
| InChIKey | InChI | 1.03 | AILSWIBFGYYZTK-AABGKKOBSA-N |
