data_5BY # _chem_comp.id 5BY _chem_comp.name "{2-[2-(2-{4-[(1E)-4-{[(2S)-1-{[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-4-oxobut-1-en-1-yl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H42 B N5 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-04 _chem_comp.pdbx_modified_date 2015-10-23 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 603.472 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5BY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5DKJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 5BY C7 C1 C 0 1 N N N 61.368 -134.675 37.514 3.029 -0.286 -0.693 C7 5BY 1 5BY C10 C2 C 0 1 N N S 61.437 -135.948 39.547 5.427 -0.232 -0.266 C10 5BY 2 5BY C13 C3 C 0 1 Y N N 58.455 -136.569 39.670 4.989 -3.432 0.377 C13 5BY 3 5BY C15 C4 C 0 1 Y N N 57.041 -136.836 37.770 3.096 -4.647 -0.442 C15 5BY 4 5BY C17 C5 C 0 1 Y N N 59.295 -137.566 37.706 3.982 -2.817 -1.706 C17 5BY 5 5BY C21 C6 C 0 1 N N R 63.598 -135.703 42.599 8.705 1.681 0.236 C21 5BY 6 5BY C22 C7 C 0 1 N N N 63.781 -134.377 43.284 9.314 1.867 1.627 C22 5BY 7 5BY C24 C8 C 0 1 N N N 63.382 -131.977 43.099 9.487 4.345 1.355 C24 5BY 8 5BY O8 O1 O 0 1 N N N 60.677 -133.850 38.004 2.920 -1.113 0.187 O8 5BY 9 5BY C2 C9 C 0 1 N N N 61.816 -134.508 36.098 1.808 0.183 -1.442 C2 5BY 10 5BY C3 C10 C 0 1 N N N 60.625 -134.796 35.234 0.589 -0.525 -0.909 C3 5BY 11 5BY C31 C11 C 0 1 N N N 60.582 -134.555 33.927 -0.447 0.176 -0.474 C31 5BY 12 5BY C32 C12 C 0 1 Y N N 59.338 -134.870 33.174 -1.643 -0.518 0.050 C32 5BY 13 5BY C33 C13 C 0 1 Y N N 58.167 -135.139 33.834 -2.784 0.060 0.532 C33 5BY 14 5BY N35 N1 N 0 1 Y N N 57.316 -135.367 32.851 -3.595 -0.959 0.895 N35 5BY 15 5BY C38 C14 C 0 1 N N N 55.902 -135.708 32.876 -4.936 -0.823 1.469 C38 5BY 16 5BY C39 C15 C 0 1 N N N 55.023 -134.486 33.121 -5.935 -1.614 0.623 C39 5BY 17 5BY O40 O2 O 0 1 N N N 55.351 -133.805 34.324 -7.243 -1.482 1.183 O40 5BY 18 5BY C41 C16 C 0 1 N N N 54.246 -133.655 35.205 -8.257 -2.187 0.465 C41 5BY 19 5BY N36 N2 N 0 1 Y N N 57.923 -135.247 31.594 -2.991 -2.068 0.651 N36 5BY 20 5BY N37 N3 N 0 1 Y N N 59.256 -134.908 31.835 -1.830 -1.848 0.143 N37 5BY 21 5BY N9 N4 N 0 1 N N N 61.754 -135.738 38.171 4.241 0.219 -0.998 N9 5BY 22 5BY C11 C17 C 0 1 N N N 60.812 -137.308 39.655 5.963 -1.515 -0.904 C11 5BY 23 5BY C12 C18 C 0 1 Y N N 59.488 -137.150 38.996 4.951 -2.619 -0.740 C12 5BY 24 5BY C16 C19 C 0 1 Y N N 58.075 -137.412 37.092 3.053 -3.830 -1.556 C16 5BY 25 5BY C14 C20 C 0 1 Y N N 57.240 -136.414 39.056 4.063 -4.448 0.525 C14 5BY 26 5BY C18 C21 C 0 1 N N N 62.640 -135.893 40.405 6.488 0.837 -0.320 C18 5BY 27 5BY O19 O3 O 0 1 N N N 63.702 -136.107 39.929 6.274 1.874 -0.913 O19 5BY 28 5BY N20 N5 N 0 1 N N N 62.501 -135.602 41.673 7.674 0.642 0.289 N20 5BY 29 5BY C23 C22 C 0 1 N N N 63.683 -133.232 42.333 10.275 3.058 1.608 C23 5BY 30 5BY C25 C23 C 0 1 N N N 65.000 -133.101 41.641 10.992 3.156 2.956 C25 5BY 31 5BY B8 B1 B 0 1 N N N 63.358 -136.739 43.773 9.828 1.254 -0.775 B8 5BY 32 5BY O27 O4 O 0 1 N N N 62.027 -136.783 44.465 9.488 0.533 -1.950 O27 5BY 33 5BY O28 O5 O 0 1 N N N 63.280 -138.065 43.041 11.183 1.587 -0.513 O28 5BY 34 5BY H1 H1 H 0 1 N N N 60.713 -135.193 39.887 5.161 -0.426 0.773 H1 5BY 35 5BY H2 H2 H 0 1 N N N 58.594 -136.231 40.686 5.746 -3.277 1.132 H2 5BY 36 5BY H3 H3 H 0 1 N N N 56.077 -136.715 37.298 2.373 -5.441 -0.327 H3 5BY 37 5BY H4 H4 H 0 1 N N N 60.111 -138.021 37.164 3.952 -2.182 -2.579 H4 5BY 38 5BY H5 H5 H 0 1 N N N 64.524 -135.978 42.072 8.258 2.620 -0.093 H5 5BY 39 5BY H6 H6 H 0 1 N N N 64.773 -134.358 43.760 8.520 2.052 2.350 H6 5BY 40 5BY H7 H7 H 0 1 N N N 63.003 -134.266 44.054 9.858 0.965 1.908 H7 5BY 41 5BY H8 H8 H 0 1 N N N 62.411 -132.080 43.606 8.752 4.483 2.148 H8 5BY 42 5BY H9 H9 H 0 1 N N N 64.170 -131.806 43.847 10.172 5.193 1.341 H9 5BY 43 5BY H10 H10 H 0 1 N N N 63.344 -131.124 42.405 8.976 4.275 0.394 H10 5BY 44 5BY H11 H11 H 0 1 N N N 62.629 -135.214 35.871 1.691 1.258 -1.310 H11 5BY 45 5BY H12 H12 H 0 1 N N N 62.167 -133.479 35.930 1.924 -0.042 -2.503 H12 5BY 46 5BY H13 H13 H 0 1 N N N 59.750 -135.225 35.701 0.561 -1.605 -0.881 H13 5BY 47 5BY H14 H14 H 0 1 N N N 61.438 -134.136 33.419 -0.419 1.256 -0.501 H14 5BY 48 5BY H15 H15 H 0 1 N N N 57.985 -135.159 34.898 -2.995 1.117 0.608 H15 5BY 49 5BY H16 H16 H 0 1 N N N 55.627 -136.155 31.909 -4.936 -1.209 2.488 H16 5BY 50 5BY H17 H17 H 0 1 N N N 55.727 -136.438 33.680 -5.221 0.229 1.479 H17 5BY 51 5BY H18 H18 H 0 1 N N N 55.146 -133.790 32.278 -5.935 -1.228 -0.396 H18 5BY 52 5BY H19 H19 H 0 1 N N N 53.974 -134.813 33.177 -5.650 -2.666 0.613 H19 5BY 53 5BY H20 H20 H 0 1 N N N 53.496 -134.442 35.034 -8.306 -1.812 -0.558 H20 5BY 54 5BY H21 H21 H 0 1 N N N 54.573 -133.683 36.255 -8.020 -3.251 0.451 H21 5BY 55 5BY H23 H23 H 0 1 N N N 62.292 -136.431 37.691 4.328 0.880 -1.702 H23 5BY 56 5BY H24 H24 H 0 1 N N N 60.692 -137.600 40.709 6.146 -1.344 -1.965 H24 5BY 57 5BY H25 H25 H 0 1 N N N 61.421 -138.061 39.133 6.895 -1.801 -0.416 H25 5BY 58 5BY H26 H26 H 0 1 N N N 57.935 -137.746 36.075 2.297 -3.985 -2.311 H26 5BY 59 5BY H27 H27 H 0 1 N N N 56.427 -135.952 39.596 4.096 -5.086 1.395 H27 5BY 60 5BY H28 H28 H 0 1 N N N 61.608 -135.301 42.008 7.845 -0.187 0.763 H28 5BY 61 5BY H29 H29 H 0 1 N N N 62.888 -133.421 41.597 11.010 2.919 0.815 H29 5BY 62 5BY H30 H30 H 0 1 N N N 65.214 -134.024 41.082 10.257 3.294 3.749 H30 5BY 63 5BY H31 H31 H 0 1 N N N 64.965 -132.250 40.945 11.553 2.239 3.137 H31 5BY 64 5BY H32 H32 H 0 1 N N N 65.791 -132.932 42.387 11.676 4.004 2.943 H32 5BY 65 5BY H33 H33 H 0 1 N N N 62.042 -137.452 45.140 10.245 0.315 -2.510 H33 5BY 66 5BY H34 H34 H 0 1 N N N 63.135 -138.765 43.667 11.801 1.282 -1.191 H34 5BY 67 5BY C1 C24 C 0 1 N N N ? ? ? -9.609 -1.975 1.150 C1 5BY 68 5BY O1 O6 O 0 1 N N N ? ? ? -9.975 -0.596 1.065 O1 5BY 69 5BY C5 C25 C 0 1 N N N ? ? ? -11.229 -0.289 1.678 C5 5BY 70 5BY C6 C26 C 0 1 N N N ? ? ? -11.517 1.206 1.527 C6 5BY 71 5BY O2 O7 O 0 1 N N N ? ? ? -11.685 1.522 0.143 O2 5BY 72 5BY C9 C27 C 0 1 N N N ? ? ? -11.960 2.901 -0.109 C9 5BY 73 5BY C19 C28 C 0 1 N N N ? ? ? -12.118 3.119 -1.592 C19 5BY 74 5BY O3 O8 O 0 1 N Y N ? ? ? -12.383 4.347 -2.065 O3 5BY 75 5BY O4 O9 O 0 1 N N N ? ? ? -12.007 2.188 -2.354 O4 5BY 76 5BY H22 H22 H 0 1 N N N ? ? ? -10.366 -2.583 0.655 H22 5BY 77 5BY H35 H35 H 0 1 N N N ? ? ? -9.535 -2.267 2.197 H35 5BY 78 5BY H36 H36 H 0 1 N N N ? ? ? -12.020 -0.862 1.194 H36 5BY 79 5BY H37 H37 H 0 1 N N N ? ? ? -11.189 -0.546 2.736 H37 5BY 80 5BY H38 H38 H 0 1 N N N ? ? ? -12.428 1.457 2.070 H38 5BY 81 5BY H39 H39 H 0 1 N N N ? ? ? -10.683 1.780 1.932 H39 5BY 82 5BY H40 H40 H 0 1 N N N ? ? ? -12.881 3.187 0.400 H40 5BY 83 5BY H41 H41 H 0 1 N N N ? ? ? -11.136 3.510 0.262 H41 5BY 84 5BY H42 H42 H 0 1 N N N ? ? ? -12.476 4.437 -3.024 H42 5BY 85 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 5BY N36 N37 DOUB Y N 1 5BY N36 N35 SING Y N 2 5BY N37 C32 SING Y N 3 5BY N35 C38 SING N N 4 5BY N35 C33 SING Y N 5 5BY C38 C39 SING N N 6 5BY C39 O40 SING N N 7 5BY C32 C33 DOUB Y N 8 5BY C32 C31 SING N N 9 5BY C31 C3 DOUB N E 10 5BY O40 C41 SING N N 11 5BY C3 C2 SING N N 12 5BY C2 C7 SING N N 13 5BY C16 C17 DOUB Y N 14 5BY C16 C15 SING Y N 15 5BY C7 O8 DOUB N N 16 5BY C7 N9 SING N N 17 5BY C17 C12 SING Y N 18 5BY C15 C14 DOUB Y N 19 5BY N9 C10 SING N N 20 5BY C12 C11 SING N N 21 5BY C12 C13 DOUB Y N 22 5BY C14 C13 SING Y N 23 5BY C10 C11 SING N N 24 5BY C10 C18 SING N N 25 5BY O19 C18 DOUB N N 26 5BY C18 N20 SING N N 27 5BY C25 C23 SING N N 28 5BY N20 C21 SING N N 29 5BY C23 C24 SING N N 30 5BY C23 C22 SING N N 31 5BY C21 C22 SING N N 32 5BY C21 B8 SING N N 33 5BY O28 B8 SING N N 34 5BY B8 O27 SING N N 35 5BY C10 H1 SING N N 36 5BY C13 H2 SING N N 37 5BY C15 H3 SING N N 38 5BY C17 H4 SING N N 39 5BY C21 H5 SING N N 40 5BY C22 H6 SING N N 41 5BY C22 H7 SING N N 42 5BY C24 H8 SING N N 43 5BY C24 H9 SING N N 44 5BY C24 H10 SING N N 45 5BY C2 H11 SING N N 46 5BY C2 H12 SING N N 47 5BY C3 H13 SING N N 48 5BY C31 H14 SING N N 49 5BY C33 H15 SING N N 50 5BY C38 H16 SING N N 51 5BY C38 H17 SING N N 52 5BY C39 H18 SING N N 53 5BY C39 H19 SING N N 54 5BY C41 H20 SING N N 55 5BY C41 H21 SING N N 56 5BY N9 H23 SING N N 57 5BY C11 H24 SING N N 58 5BY C11 H25 SING N N 59 5BY C16 H26 SING N N 60 5BY C14 H27 SING N N 61 5BY N20 H28 SING N N 62 5BY C23 H29 SING N N 63 5BY C25 H30 SING N N 64 5BY C25 H31 SING N N 65 5BY C25 H32 SING N N 66 5BY O27 H33 SING N N 67 5BY O28 H34 SING N N 68 5BY C41 C1 SING N N 69 5BY C1 O1 SING N N 70 5BY O1 C5 SING N N 71 5BY C5 C6 SING N N 72 5BY C6 O2 SING N N 73 5BY O2 C9 SING N N 74 5BY C9 C19 SING N N 75 5BY C19 O3 SING N N 76 5BY C19 O4 DOUB N N 77 5BY C1 H22 SING N N 78 5BY C1 H35 SING N N 79 5BY C5 H36 SING N N 80 5BY C5 H37 SING N N 81 5BY C6 H38 SING N N 82 5BY C6 H39 SING N N 83 5BY C9 H40 SING N N 84 5BY C9 H41 SING N N 85 5BY O3 H42 SING N N 86 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 5BY SMILES ACDLabs 12.01 "C(=O)(NC(Cc1ccccc1)C(NC(CC(C)C)B(O)O)=O)C[C@H]=[C@H]c2cn(CCOCCOCCOCC(O)=O)nn2" 5BY InChI InChI 1.03 "InChI=1S/C28H42BN5O9/c1-21(2)17-25(29(39)40)31-28(38)24(18-22-7-4-3-5-8-22)30-26(35)10-6-9-23-19-34(33-32-23)11-12-41-13-14-42-15-16-43-20-27(36)37/h3-9,19,21,24-25,39-40H,10-18,20H2,1-2H3,(H,30,35)(H,31,38)(H,36,37)/b9-6+/t24-,25-/m0/s1" 5BY InChIKey InChI 1.03 GVUUMFJCOIHUSH-QCRXNWCPSA-N 5BY SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C/C=C/c2cn(CCOCCOCCOCC(O)=O)nn2)B(O)O" 5BY SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)CC=Cc2cn(CCOCCOCCOCC(O)=O)nn2)B(O)O" 5BY SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "B([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C/C=C/c2cn(nn2)CCOCCOCCOCC(=O)O)(O)O" 5BY SMILES "OpenEye OEToolkits" 1.9.2 "B(C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CC=Cc2cn(nn2)CCOCCOCCOCC(=O)O)(O)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 5BY "SYSTEMATIC NAME" ACDLabs 12.01 "{2-[2-(2-{4-[(1E)-4-{[(2S)-1-{[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-4-oxobut-1-en-1-yl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}acetic acid" 5BY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[2-[2-[2-[4-[(E)-4-[[(2S)-1-[[(1R)-1-(dihydroxyboranyl)-3-methyl-butyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-but-1-enyl]-1,2,3-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5BY "Create component" 2015-09-04 RCSB 5BY "Initial release" 2015-10-28 RCSB #