PPB
Summary
| Name: | 1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBONYL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID |
| Synonyms: | (D)PHE-PRO-BOROPHE(M-CN) |
| Formula: | C23 H27 B N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 434.296 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | D-phenylalanyl-N-[(1R)-2-(3-cyanophenyl)-1-(dihydroxyboranyl)ethyl]-L-prolinamide |
| OpenEye OEToolkits | 1.5.0 | [(1R)-1-[[(2S)-1-[(2R)-2-amino-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-2-(3-cyanophenyl)ethyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(B(O)O)Cc1cccc(C#N)c1)C3N(C(=O)C(N)Cc2ccccc2)CCC3 |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3cccc(c3)C#N)B(O)O |
| SMILES | CACTVS | 3.341 | N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](Cc3cccc(c3)C#N)B(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | B([C@H](Cc1cccc(c1)C#N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | B(C(Cc1cccc(c1)C#N)NC(=O)C2CCCN2C(=O)C(Cc3ccccc3)N)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C23H27BN4O4/c25-15-18-9-4-8-17(12-18)14-21(24(31)32)27-22(29)20-10-5-11-28(20)23(30)19(26)13-16-6-2-1-3-7-16/h1-4,6-9,12,19-21,31-32H,5,10-11,13-14,26H2,(H,27,29)/t19-,20+,21+/m1/s1 |
| InChIKey | InChI | 1.03 | UFOIPTZMXQILSG-HKBOAZHASA-N |
