PRD_000318
Summary
| Name: | N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)pentyl]-L-prolinamide |
| Formula: | C21 H37 B N4 O8 |
| Fomular weight: | 484.351 |
| Component type: | peptide-like |
| Polymer sequences: | MSU, ALA, ALA, PRO, BNO |
| 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)pentyl]-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]pentyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(B(O)O)CCCC)C1N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)OC)C)C)CCC1 |
| InChI | InChI | 1.03 | InChI=1S/C21H37BN4O8/c1-5-6-9-16(22(32)33)25-20(30)15-8-7-12-26(15)21(31)14(3)24-19(29)13(2)23-17(27)10-11-18(28)34-4/h13-16,32-33H,5-12H2,1-4H3,(H,23,27)(H,24,29)(H,25,30)/t13-,14?,15?,16-/m0/s1 |
| InChIKey | InChI | 1.03 | PQKYAJMFSHKDTC-LBDPXKHJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)OC)B(O)O |
| SMILES | CACTVS | 3.370 | CCCC[CH](NC(=O)[CH]1CCCN1C(=O)[CH](C)NC(=O)[CH](C)NC(=O)CCC(=O)OC)B(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | B([C@H](CCCC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)OC)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | B(C(CCCC)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC)(O)O |
