DI2
Summary
Name: | AC-(D)PHE-PRO-BOROLYS-OH |
Formula: | C21 H33 B N4 O5 |
Formal charge: | 0 |
Formula weight: | 432.322 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | N-acetyl-D-phenylalanyl-N-[(1R)-5-amino-1-(dihydroxyboranyl)pentyl]-L-prolinamide |
OpenEye OEToolkits | 1.5.0 | [(1R)-1-[[(2S)-1-[(2R)-2-acetamido-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-5-amino-pentyl]boronic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(NC(B(O)O)CCCCN)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](CCCCN)B(O)O |
SMILES | CACTVS | 3.341 | CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCCN)B(O)O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | B([C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)C)(O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | B(C(CCCCN)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)NC(=O)C)(O)O |
InChI | InChI | 1.03 | InChI=1S/C21H33BN4O5/c1-15(27)24-17(14-16-8-3-2-4-9-16)21(29)26-13-7-10-18(26)20(28)25-19(22(30)31)11-5-6-12-23/h2-4,8-9,17-19,30-31H,5-7,10-14,23H2,1H3,(H,24,27)(H,25,28)/t17-,18+,19+/m1/s1 |
InChIKey | InChI | 1.03 | UCQIHCRMWNRFNP-QYZOEREBSA-N |