T29
Summary
| Name: | TRI166 (BIFUNCTIONAL BORONATE INHIBITOR) |
| Formula: | C22 H34 B N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 491.412 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-propanoyl-D-phenylalanyl-N-[(1R)-4-(carbamimidoylsulfanyl)-1-(dihydroxyboranyl)butyl]-L-prolinamide |
| OpenEye OEToolkits | 1.5.0 | [(1R)-4-carbamimidoylsulfanyl-1-[[(2S)-1-[(2R)-3-phenyl-2-(propanoylamino)propanoyl]pyrrolidin-2-yl]carbonylamino]butyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(B(O)O)CCCSC(=[N@H])N)C2N(C(=O)C(NC(=O)CC)Cc1ccccc1)CCC2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCSC(N)=N)B(O)O |
| SMILES | CACTVS | 3.341 | CCC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCSC(N)=N)B(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | B([C@H](CCCSC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)CC)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | B(C(CCCSC(=N)N)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)NC(=O)CC)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H34BN5O5S/c1-2-19(29)26-16(14-15-8-4-3-5-9-15)21(31)28-12-6-10-17(28)20(30)27-18(23(32)33)11-7-13-34-22(24)25/h3-5,8-9,16-18,32-33H,2,6-7,10-14H2,1H3,(H3,24,25)(H,26,29)(H,27,30)/t16-,17+,18+/m1/s1 |
| InChIKey | InChI | 1.03 | IRTXHWTZQUYIAV-SQNIBIBYSA-N |
