data_9LQ # _chem_comp.id 9LQ _chem_comp.name "[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 B N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-02 _chem_comp.pdbx_modified_date 2018-06-08 _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 425.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9LQ _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 5O5M _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 9LQ C1 C1 C 0 1 Y N N -9.732 13.089 -7.868 2.745 1.716 0.040 C1 9LQ 1 9LQ C2 C2 C 0 1 Y N N -10.945 13.706 -7.618 3.658 2.706 0.399 C2 9LQ 2 9LQ C3 C3 C 0 1 Y N N -12.038 12.973 -7.262 4.957 2.401 0.666 C3 9LQ 3 9LQ C4 C4 C 0 1 Y N N -11.951 11.568 -7.118 5.387 1.067 0.579 C4 9LQ 4 9LQ C5 C5 C 0 1 Y N N -10.709 10.923 -7.339 4.456 0.059 0.214 C5 9LQ 5 9LQ C6 C6 C 0 1 Y N N -10.672 9.515 -7.234 4.911 -1.269 0.133 C6 9LQ 6 9LQ C C7 C 0 1 Y N N -9.608 11.732 -7.744 3.125 0.411 -0.055 C 9LQ 7 9LQ N N1 N 0 1 Y N N -13.011 9.428 -6.766 7.068 -0.568 0.748 N 9LQ 8 9LQ O O1 O 0 1 N N N -7.418 10.579 -6.982 2.153 -1.074 -1.895 O 9LQ 9 9LQ O2 O2 O 0 1 N N N -4.610 16.200 -8.752 -3.503 1.887 -1.315 O2 9LQ 10 9LQ O3 O3 O 0 1 N N N -8.334 10.034 -9.212 2.036 -1.839 0.481 O3 9LQ 11 9LQ S S1 S 0 1 N N N -8.069 10.993 -8.184 1.955 -0.824 -0.510 S 9LQ 12 9LQ C7 C8 C 0 1 Y N N -11.819 8.840 -6.957 6.220 -1.529 0.409 C7 9LQ 13 9LQ C8 C9 C 0 1 Y N N -13.063 10.746 -6.844 6.714 0.692 0.843 C8 9LQ 14 9LQ N1 N2 N 0 1 N N N -7.124 12.147 -8.859 0.449 -0.150 -0.367 N1 9LQ 15 9LQ C20 C10 C 0 1 N N N -6.637 13.189 -7.937 -0.220 0.483 -1.553 C20 9LQ 16 9LQ C19 C11 C 0 1 N N N -5.223 13.039 -7.681 -1.365 -0.367 -1.901 C19 9LQ 17 9LQ N2 N3 N 0 1 N N N -4.352 13.488 -8.767 -2.332 -0.549 -0.821 N2 9LQ 18 9LQ C11 C12 C 0 1 N N N -4.628 12.861 -10.062 -1.933 -1.745 -0.125 C11 9LQ 19 9LQ C10 C13 C 0 1 N N N -5.920 13.250 -10.767 -1.153 -1.382 1.163 C10 9LQ 20 9LQ C9 C14 C 0 1 N N N -7.149 12.478 -10.299 -0.241 -0.166 0.892 C9 9LQ 21 9LQ C12 C15 C 0 1 N N N -2.932 13.696 -8.440 -3.696 -0.679 -1.351 C12 9LQ 22 9LQ C13 C16 C 0 1 Y N N -2.714 14.364 -7.103 -4.685 -0.618 -0.215 C13 9LQ 23 9LQ C18 C17 C 0 1 Y N N -2.986 15.734 -6.888 -5.051 0.613 0.326 C18 9LQ 24 9LQ B B1 B 0 1 N N N -3.647 16.712 -7.940 -4.435 1.940 -0.245 B 9LQ 25 9LQ O1 O4 O 0 1 N N N -3.335 18.039 -8.026 -4.810 3.193 0.309 O1 9LQ 26 9LQ C17 C18 C 0 1 Y N N -2.739 16.255 -5.611 -5.966 0.663 1.377 C17 9LQ 27 9LQ C16 C19 C 0 1 Y N N -2.284 15.458 -4.578 -6.504 -0.506 1.875 C16 9LQ 28 9LQ C15 C20 C 0 1 Y N N -2.044 14.123 -4.793 -6.137 -1.726 1.333 C15 9LQ 29 9LQ C14 C21 C 0 1 Y N N -2.244 13.579 -6.047 -5.234 -1.780 0.287 C14 9LQ 30 9LQ H H1 H 0 1 N N N -8.879 13.682 -8.163 1.719 1.986 -0.163 H 9LQ 31 9LQ H1 H2 H 0 1 N N N -11.027 14.779 -7.706 3.329 3.733 0.465 H1 9LQ 32 9LQ H2 H3 H 0 1 N N N -12.981 13.470 -7.088 5.653 3.179 0.943 H2 9LQ 33 9LQ H3 H4 H 0 1 N N N -9.743 8.981 -7.372 4.237 -2.067 -0.141 H3 9LQ 34 9LQ H19 H5 H 0 1 N N N -4.713 15.272 -8.576 -3.180 2.753 -1.599 H19 9LQ 35 9LQ H4 H6 H 0 1 N N N -11.768 7.764 -6.886 6.576 -2.547 0.350 H4 9LQ 36 9LQ H5 H7 H 0 1 N N N -14.019 11.224 -6.688 7.442 1.439 1.123 H5 9LQ 37 9LQ H22 H8 H 0 1 N N N -6.818 14.177 -8.384 -0.564 1.485 -1.296 H22 9LQ 38 9LQ H23 H9 H 0 1 N N N -7.184 13.111 -6.986 0.476 0.532 -2.391 H23 9LQ 39 9LQ H20 H10 H 0 1 N N N -5.020 11.974 -7.497 -1.879 0.077 -2.754 H20 9LQ 40 9LQ H21 H11 H 0 1 N N N -4.975 13.620 -6.781 -0.991 -1.347 -2.196 H21 9LQ 41 9LQ H11 H13 H 0 1 N N N -4.653 11.773 -9.903 -2.819 -2.322 0.140 H11 9LQ 42 9LQ H10 H14 H 0 1 N N N -3.796 13.114 -10.735 -1.294 -2.344 -0.774 H10 9LQ 43 9LQ H8 H15 H 0 1 N N N -5.791 13.072 -11.845 -1.857 -1.138 1.958 H8 9LQ 44 9LQ H9 H16 H 0 1 N N N -6.099 14.321 -10.591 -0.542 -2.232 1.469 H9 9LQ 45 9LQ H7 H17 H 0 1 N N N -8.041 13.089 -10.500 0.504 -0.117 1.686 H7 9LQ 46 9LQ H6 H18 H 0 1 N N N -7.210 11.540 -10.871 -0.851 0.736 0.952 H6 9LQ 47 9LQ H13 H19 H 0 1 N N N -2.431 12.717 -8.426 -3.894 0.135 -2.049 H13 9LQ 48 9LQ H12 H20 H 0 1 N N N -2.483 14.327 -9.222 -3.795 -1.633 -1.868 H12 9LQ 49 9LQ H18 H21 H 0 1 N N N -2.650 18.245 -7.401 -4.379 3.951 -0.108 H18 9LQ 50 9LQ H17 H22 H 0 1 N N N -2.909 17.306 -5.429 -6.253 1.614 1.800 H17 9LQ 51 9LQ H16 H23 H 0 1 N N N -2.117 15.885 -3.600 -7.213 -0.469 2.689 H16 9LQ 52 9LQ H15 H24 H 0 1 N N N -1.699 13.499 -3.982 -6.561 -2.638 1.726 H15 9LQ 53 9LQ H14 H25 H 0 1 N N N -2.034 12.533 -6.213 -4.954 -2.734 -0.135 H14 9LQ 54 # 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 9LQ C10 C9 SING N N 1 9LQ C10 C11 SING N N 2 9LQ C9 N1 SING N N 3 9LQ C11 N2 SING N N 4 9LQ O3 S DOUB N N 5 9LQ N1 S SING N N 6 9LQ N1 C20 SING N N 7 9LQ N2 C12 SING N N 8 9LQ N2 C19 SING N N 9 9LQ O2 B SING N N 10 9LQ C12 C13 SING N N 11 9LQ S C SING N N 12 9LQ S O DOUB N N 13 9LQ O1 B SING N N 14 9LQ B C18 SING N N 15 9LQ C20 C19 SING N N 16 9LQ C1 C DOUB Y N 17 9LQ C1 C2 SING Y N 18 9LQ C C5 SING Y N 19 9LQ C2 C3 DOUB Y N 20 9LQ C5 C6 DOUB Y N 21 9LQ C5 C4 SING Y N 22 9LQ C3 C4 SING Y N 23 9LQ C6 C7 SING Y N 24 9LQ C4 C8 DOUB Y N 25 9LQ C13 C18 DOUB Y N 26 9LQ C13 C14 SING Y N 27 9LQ C7 N DOUB Y N 28 9LQ C18 C17 SING Y N 29 9LQ C8 N SING Y N 30 9LQ C14 C15 DOUB Y N 31 9LQ C17 C16 DOUB Y N 32 9LQ C15 C16 SING Y N 33 9LQ C1 H SING N N 34 9LQ C2 H1 SING N N 35 9LQ C3 H2 SING N N 36 9LQ C6 H3 SING N N 37 9LQ O2 H19 SING N N 38 9LQ C7 H4 SING N N 39 9LQ C8 H5 SING N N 40 9LQ C20 H22 SING N N 41 9LQ C20 H23 SING N N 42 9LQ C19 H20 SING N N 43 9LQ C19 H21 SING N N 44 9LQ C11 H11 SING N N 45 9LQ C11 H10 SING N N 46 9LQ C10 H8 SING N N 47 9LQ C10 H9 SING N N 48 9LQ C9 H7 SING N N 49 9LQ C9 H6 SING N N 50 9LQ C12 H13 SING N N 51 9LQ C12 H12 SING N N 52 9LQ O1 H18 SING N N 53 9LQ C17 H17 SING N N 54 9LQ C16 H16 SING N N 55 9LQ C15 H15 SING N N 56 9LQ C14 H14 SING N N 57 # 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 9LQ InChI InChI 1.03 "InChI=1S/C21H24BN3O4S/c26-22(27)20-7-2-1-5-18(20)16-24-11-4-12-25(14-13-24)30(28,29)21-8-3-6-17-15-23-10-9-19(17)21/h1-3,5-10,15,26-27H,4,11-14,16H2" 9LQ InChIKey InChI 1.03 QFOWOOVTQLNTIX-UHFFFAOYSA-N 9LQ SMILES_CANONICAL CACTVS 3.385 "OB(O)c1ccccc1CN2CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34" 9LQ SMILES CACTVS 3.385 "OB(O)c1ccccc1CN2CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34" 9LQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O" 9LQ SMILES "OpenEye OEToolkits" 2.0.6 "B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(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 9LQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic 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 9LQ "Create component" 2017-06-02 RCSB 9LQ "Initial release" 2018-06-13 RCSB #