data_HUJ # _chem_comp.id HUJ _chem_comp.name "[(1R)-3-methyl-1-[[1-[2-[(2,3,4-trimethoxyphenyl)carbonylamino]ethyl]-1,2,3-triazol-4-yl]carbonylamino]butyl]-tris(oxidanyl)boron" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H31 B N5 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-20 _chem_comp.pdbx_modified_date 2019-09-06 _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 480.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HUJ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6E5B _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 HUJ C1 C1 C 0 1 N N N -3.216 21.213 -0.531 7.935 0.258 0.652 C1 HUJ 1 HUJ C2 C2 C 0 1 N N N -2.365 20.433 -1.549 7.686 1.745 0.912 C2 HUJ 2 HUJ C3 C3 C 0 1 N N N -1.061 19.900 -0.959 8.624 2.234 2.017 C3 HUJ 3 HUJ C4 C4 C 0 1 N N N -2.070 21.289 -2.775 7.949 2.538 -0.369 C4 HUJ 4 HUJ C5 C5 C 0 1 N N N -3.716 17.999 1.120 4.558 0.353 -0.542 C5 HUJ 5 HUJ C6 C6 C 0 1 Y N N -4.179 16.684 0.582 3.203 0.480 0.027 C6 HUJ 6 HUJ C7 C7 C 0 1 Y N N -4.311 15.492 1.280 2.104 0.960 -0.626 C7 HUJ 7 HUJ C8 C8 C 0 1 N N N -5.044 13.127 0.531 -0.306 1.319 -0.008 C8 HUJ 8 HUJ C11 C9 C 0 1 Y N N -9.134 14.194 2.854 -5.034 0.115 0.010 C11 HUJ 9 HUJ C12 C10 C 0 1 Y N N -9.785 14.393 1.620 -5.308 1.405 -0.456 C12 HUJ 10 HUJ C15 C11 C 0 1 Y N N -11.293 14.419 3.981 -7.394 -0.387 -0.015 C15 HUJ 11 HUJ C16 C12 C 0 1 Y N N -9.901 14.212 4.044 -6.087 -0.785 0.228 C16 HUJ 12 HUJ C17 C13 C 0 1 N N N -9.055 15.138 6.138 -5.733 -3.073 -0.309 C17 HUJ 13 HUJ C18 C14 C 0 1 N N N -12.455 13.215 5.766 -8.960 -1.316 1.517 C18 HUJ 14 HUJ C19 C15 C 0 1 N N N -13.838 16.144 2.953 -9.130 2.622 -1.183 C19 HUJ 15 HUJ N N1 N 0 1 N N N -4.007 19.122 0.446 5.562 -0.137 0.211 N HUJ 16 HUJ C C16 C 0 1 N N R -3.574 20.489 0.787 6.908 -0.263 -0.355 C HUJ 17 HUJ O O1 O 0 1 N N N -3.066 17.981 2.147 4.769 0.691 -1.691 O HUJ 18 HUJ N1 N2 N 0 1 Y N N -4.716 14.554 0.420 1.077 0.908 0.246 N1 HUJ 19 HUJ O1 O2 O 0 1 N N N -6.963 14.618 3.662 -3.406 -1.423 0.666 O1 HUJ 20 HUJ N2 N3 N 0 1 Y N N -4.831 15.091 -0.862 1.587 0.384 1.442 N2 HUJ 21 HUJ O2 O3 O 0 1 N N N -9.316 14.026 5.279 -5.828 -2.041 0.675 O2 HUJ 22 HUJ N3 N4 N 0 1 Y N N -4.468 16.441 -0.717 2.841 0.138 1.276 N3 HUJ 23 HUJ O3 O4 O 0 1 N N N -12.042 14.435 5.133 -8.420 -1.255 0.195 O3 HUJ 24 HUJ N4 N5 N 0 1 N N N -7.095 13.097 1.988 -2.633 0.568 0.055 N4 HUJ 25 HUJ O4 O5 O 0 1 N N N -13.285 14.816 2.676 -8.934 1.288 -0.709 O4 HUJ 26 HUJ O5 O6 O 0 1 N N N -4.705 20.820 3.078 8.479 -1.921 -1.166 O5 HUJ 27 HUJ O6 O7 O 0 1 N N N -6.013 21.263 0.939 7.089 -2.536 0.470 O6 HUJ 28 HUJ C9 C17 C 0 1 N N N -5.674 12.769 1.878 -1.250 0.157 0.308 C9 HUJ 29 HUJ C10 C18 C 0 1 N N N -7.633 13.974 2.862 -3.643 -0.299 0.265 C10 HUJ 30 HUJ C13 C19 C 0 1 Y N N -11.173 14.598 1.563 -6.608 1.789 -0.693 C13 HUJ 31 HUJ C14 C20 C 0 1 Y N N -11.929 14.612 2.745 -7.654 0.900 -0.472 C14 HUJ 32 HUJ B B1 B 0 1 N N N -4.645 21.360 1.636 7.209 -1.799 -0.675 B HUJ 33 HUJ H1 H1 H 0 1 N N N -2.663 22.127 -0.268 8.939 0.123 0.250 H1 HUJ 34 HUJ H2 H2 H 0 1 N N N -4.159 21.485 -1.027 7.841 -0.295 1.587 H2 HUJ 35 HUJ H3 H3 H 0 1 N N N -2.958 19.568 -1.881 6.651 1.890 1.224 H3 HUJ 36 HUJ H4 H4 H 0 1 N N N -1.283 19.284 -0.075 9.658 2.089 1.706 H4 HUJ 37 HUJ H5 H5 H 0 1 N N N -0.541 19.288 -1.711 8.446 3.293 2.202 H5 HUJ 38 HUJ H6 H6 H 0 1 N N N -0.419 20.744 -0.666 8.436 1.669 2.930 H6 HUJ 39 HUJ H7 H7 H 0 1 N N N -3.014 21.669 -3.193 8.955 2.322 -0.730 H7 HUJ 40 HUJ H8 H8 H 0 1 N N N -1.431 22.136 -2.485 7.222 2.253 -1.129 H8 HUJ 41 HUJ H9 H9 H 0 1 N N N -1.552 20.680 -3.531 7.858 3.604 -0.162 H9 HUJ 42 HUJ H10 H10 H 0 1 N N N -4.120 15.348 2.333 2.065 1.313 -1.646 H10 HUJ 43 HUJ H11 H11 H 0 1 N N N -5.752 12.865 -0.269 -0.553 2.171 0.626 H11 HUJ 44 HUJ H12 H12 H 0 1 N N N -4.120 12.543 0.408 -0.415 1.601 -1.055 H12 HUJ 45 HUJ H13 H13 H 0 1 N N N -9.209 14.388 0.706 -4.499 2.099 -0.629 H13 HUJ 46 HUJ H14 H14 H 0 1 N N N -8.589 14.782 7.068 -6.650 -3.099 -0.898 H14 HUJ 47 HUJ H15 H15 H 0 1 N N N -8.375 15.840 5.633 -4.886 -2.872 -0.965 H15 HUJ 48 HUJ H16 H16 H 0 1 N N N -10.000 15.649 6.374 -5.592 -4.034 0.184 H16 HUJ 49 HUJ H17 H17 H 0 1 N N N -13.041 13.449 6.667 -9.420 -0.359 1.765 H17 HUJ 50 HUJ H18 H18 H 0 1 N N N -13.073 12.631 5.068 -9.711 -2.104 1.567 H18 HUJ 51 HUJ H19 H19 H 0 1 N N N -11.567 12.629 6.047 -8.160 -1.530 2.226 H19 HUJ 52 HUJ H20 H20 H 0 1 N N N -14.933 16.115 2.850 -8.740 3.329 -0.451 H20 HUJ 53 HUJ H21 H21 H 0 1 N N N -13.574 16.444 3.978 -8.604 2.752 -2.130 H21 HUJ 54 HUJ H22 H22 H 0 1 N N N -13.422 16.870 2.240 -10.194 2.802 -1.331 H22 HUJ 55 HUJ H23 H23 H 0 1 N N N -4.575 19.021 -0.371 5.394 -0.407 1.128 H23 HUJ 56 HUJ H25 H25 H 0 1 N N N -7.721 12.632 1.362 -2.821 1.464 -0.265 H25 HUJ 57 HUJ H26 H26 H 0 1 N N N -5.332 21.327 3.581 8.656 -1.372 -1.942 H26 HUJ 58 HUJ H27 H27 H 0 1 N N N -6.653 21.769 1.425 6.212 -2.495 0.874 H27 HUJ 59 HUJ H28 H28 H 0 1 N N N -5.558 11.686 2.035 -1.002 -0.695 -0.325 H28 HUJ 60 HUJ H29 H29 H 0 1 N N N -5.133 13.314 2.666 -1.141 -0.125 1.355 H29 HUJ 61 HUJ H30 H30 H 0 1 N N N -11.659 14.745 0.610 -6.816 2.786 -1.053 H30 HUJ 62 HUJ O7 O8 O 0 1 N Y N -4.156 22.721 1.729 6.316 -2.253 -1.605 O7 HUJ 63 HUJ H24 H24 H 0 1 N N N -4.773 23.246 2.225 6.439 -3.181 -1.849 H24 HUJ 64 HUJ H31 H31 H 0 1 N N N -2.659 20.427 1.395 6.972 0.319 -1.274 H31 HUJ 65 # # 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 HUJ C4 C2 SING N N 1 HUJ C2 C3 SING N N 2 HUJ C2 C1 SING N N 3 HUJ N2 N3 DOUB Y N 4 HUJ N2 N1 SING Y N 5 HUJ N3 C6 SING Y N 6 HUJ C1 C SING N N 7 HUJ N1 C8 SING N N 8 HUJ N1 C7 SING Y N 9 HUJ N C SING N N 10 HUJ N C5 SING N N 11 HUJ C8 C9 SING N N 12 HUJ C6 C5 SING N N 13 HUJ C6 C7 DOUB Y N 14 HUJ C B SING N N 15 HUJ O6 B SING N N 16 HUJ C5 O DOUB N N 17 HUJ C13 C12 DOUB Y N 18 HUJ C13 C14 SING Y N 19 HUJ C12 C11 SING Y N 20 HUJ B O5 SING N N 21 HUJ C9 N4 SING N N 22 HUJ N4 C10 SING N N 23 HUJ O4 C14 SING N N 24 HUJ O4 C19 SING N N 25 HUJ C14 C15 DOUB Y N 26 HUJ C11 C10 SING N N 27 HUJ C11 C16 DOUB Y N 28 HUJ C10 O1 DOUB N N 29 HUJ C15 C16 SING Y N 30 HUJ C15 O3 SING N N 31 HUJ C16 O2 SING N N 32 HUJ O3 C18 SING N N 33 HUJ O2 C17 SING N N 34 HUJ C1 H1 SING N N 35 HUJ C1 H2 SING N N 36 HUJ C2 H3 SING N N 37 HUJ C3 H4 SING N N 38 HUJ C3 H5 SING N N 39 HUJ C3 H6 SING N N 40 HUJ C4 H7 SING N N 41 HUJ C4 H8 SING N N 42 HUJ C4 H9 SING N N 43 HUJ C7 H10 SING N N 44 HUJ C8 H11 SING N N 45 HUJ C8 H12 SING N N 46 HUJ C12 H13 SING N N 47 HUJ C17 H14 SING N N 48 HUJ C17 H15 SING N N 49 HUJ C17 H16 SING N N 50 HUJ C18 H17 SING N N 51 HUJ C18 H18 SING N N 52 HUJ C18 H19 SING N N 53 HUJ C19 H20 SING N N 54 HUJ C19 H21 SING N N 55 HUJ C19 H22 SING N N 56 HUJ N H23 SING N N 57 HUJ N4 H25 SING N N 58 HUJ O5 H26 SING N N 59 HUJ O6 H27 SING N N 60 HUJ C9 H28 SING N N 61 HUJ C9 H29 SING N N 62 HUJ C13 H30 SING N N 63 HUJ B O7 SING N N 64 HUJ O7 H24 SING N N 65 HUJ C H31 SING N N 66 # # 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 HUJ InChI InChI 1.03 "InChI=1S/C20H31BN5O8/c1-12(2)10-16(21(29,30)31)23-20(28)14-11-26(25-24-14)9-8-22-19(27)13-6-7-15(32-3)18(34-5)17(13)33-4/h6-7,11-12,16,29-31H,8-10H2,1-5H3,(H,22,27)(H,23,28)/t16-/m0/s1" HUJ InChIKey InChI 1.03 BKCQATOXENTEDK-INIZCTEOSA-N HUJ SMILES_CANONICAL CACTVS 3.385 "COc1ccc(C(=O)NCCn2cc(nn2)C(=O)N[C@@H](CC(C)C)[B](O)(O)O)c(OC)c1OC" HUJ SMILES CACTVS 3.385 "COc1ccc(C(=O)NCCn2cc(nn2)C(=O)N[CH](CC(C)C)[B](O)(O)O)c(OC)c1OC" HUJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B(C(CC(C)C)NC(=O)c1cn(nn1)CCNC(=O)c2ccc(c(c2OC)OC)OC)(O)(O)O" HUJ SMILES "OpenEye OEToolkits" 2.0.6 "B(C(CC(C)C)NC(=O)c1cn(nn1)CCNC(=O)c2ccc(c(c2OC)OC)OC)(O)(O)O" # _pdbx_chem_comp_identifier.comp_id HUJ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[3-methyl-1-[[1-[2-[(2,3,4-trimethoxyphenyl)carbonylamino]ethyl]-1,2,3-triazol-4-yl]carbonylamino]butyl]-tris(oxidanyl)boron" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HUJ "Create component" 2018-07-20 RCSB HUJ "Other modification" 2018-07-20 RCSB HUJ "Initial release" 2019-09-11 RCSB ##