PRD_000315
Summary
| Name: | O-methylsuccinyl-alanyl-alanyl-prolyl-borophenylalanine |
| Formula: | C24 H35 B N4 O8 |
| Fomular weight: | 518.368 |
| Component type: | peptide-like |
| Polymer sequences: | MSU, ALA, ALA, PRO, B2F |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000184 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-2-phenylethyl]-L-prolinamide |
| OpenEye OEToolkits | 1.7.6 | [(1R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(4-methoxy-4-oxidanylidene-butanoyl)amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-2-phenyl-ethyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(B(O)O)Cc1ccccc1)C2N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)OC)C)C)CCC2 |
| InChI | InChI | 1.03 | InChI=1S/C24H35BN4O8/c1-15(26-20(30)11-12-21(31)37-3)22(32)27-16(2)24(34)29-13-7-10-18(29)23(33)28-19(25(35)36)14-17-8-5-4-6-9-17/h4-6,8-9,15-16,18-19,35-36H,7,10-14H2,1-3H3,(H,26,30)(H,27,32)(H,28,33)/t15-,16?,18?,19-/m0/s1 |
| InChIKey | InChI | 1.03 | APEBFWNGBDQFTJ-GSHBMFQSSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)B(O)O |
| SMILES | CACTVS | 3.370 | COC(=O)CCC(=O)N[CH](C)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)B(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | B([C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)OC)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | B(C(Cc1ccccc1)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC)(O)O |
