DI3
Summary
| Name: | AC-(D)PHE-PRO-BORO-N-BUTYL-AMIDINO-GLYCINE-OH |
| Formula: | C22 H34 B N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 459.347 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-acetyl-D-phenylalanyl-N-[(1R,6Z)-6-amino-1-(dihydroxyboranyl)-6-iminohexyl]-L-prolinamide |
| OpenEye OEToolkits | 1.5.0 | [(1R)-1-[[(2S)-1-[(2R)-2-acetamido-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-6-amino-6-imino-hexyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(B(O)O)CCCCC(=[N@H])N)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](CCCCC(N)=N)B(O)O |
| SMILES | CACTVS | 3.341 | CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCCC(N)=N)B(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | B([C@H](CCCCC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)C)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | B(C(CCCCC(=N)N)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)NC(=O)C)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H34BN5O5/c1-15(29)26-17(14-16-8-3-2-4-9-16)22(31)28-13-7-10-18(28)21(30)27-19(23(32)33)11-5-6-12-20(24)25/h2-4,8-9,17-19,32-33H,5-7,10-14H2,1H3,(H3,24,25)(H,26,29)(H,27,30)/t17-,18+,19+/m1/s1 |
| InChIKey | InChI | 1.03 | HRJAZDKYNLOJRB-QYZOEREBSA-N |
