PRD_000317
Summary
Name: | N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-prolinamide |
Formula: | C21 H37 B N4 O8 |
Fomular weight: | 484.351 |
Component type: | peptide-like |
Polymer sequences: | MSU, ALA, ALA, PRO, BLE |
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)-3-methylbutyl]-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]-3-methyl-butyl]boronic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(NC(B(O)O)CC(C)C)C1N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)OC)C)C)CCC1 |
InChI | InChI | 1.03 | InChI=1S/C21H37BN4O8/c1-12(2)11-16(22(32)33)25-20(30)15-7-6-10-26(15)21(31)14(4)24-19(29)13(3)23-17(27)8-9-18(28)34-5/h12-16,32-33H,6-11H2,1-5H3,(H,23,27)(H,24,29)(H,25,30)/t13-,14?,15?,16-/m0/s1 |
InChIKey | InChI | 1.03 | YXINIRXWSQSJSI-LBDPXKHJSA-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](CC(C)C)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](CC(C)C)B(O)O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | B([C@H](CC(C)C)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(CC(C)C)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC)(O)O |