DP7
Summary
| Name: | AC-(D)PHE-PRO-BOROARG-OH |
| Formula: | C21 H33 B N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 460.335 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-acetyl-D-phenylalanyl-N-[(1R)-4-carbamimidamido-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-carbamimidamido-butyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(B(O)O)CCCNC(=[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](CCCNC(N)=N)B(O)O |
| SMILES | CACTVS | 3.341 | CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=N)B(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/N)\NCCC[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(N)NCCCC(B(O)O)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)NC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1 |
| InChIKey | InChI | 1.03 | FXFYPTZERULUBS-SQNIBIBYSA-N |
