data_LWQ # _chem_comp.id LWQ _chem_comp.name "~{N}2,~{N}6-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H23 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2019-09-24 _chem_comp.pdbx_modified_date 2019-12-06 _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 449.504 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LWQ _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 6SX3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 LWQ N1 N1 N 0 1 Y N N 0.491 5.068 -2.270 0.000 1.970 -0.001 N1 LWQ 1 LWQ N3 N2 N 0 1 N N N -1.839 4.983 -0.859 -2.397 0.503 0.019 N3 LWQ 2 LWQ C4 C1 C 0 1 Y N N 2.856 5.448 -2.525 1.191 4.012 -0.010 C4 LWQ 3 LWQ C5 C2 C 0 1 Y N N 2.960 5.791 -1.165 0.000 4.720 -0.001 C5 LWQ 4 LWQ C6 C3 C 0 1 N N N -0.709 5.318 -0.129 -2.424 1.850 0.019 C6 LWQ 5 LWQ C7 C4 C 0 1 N N N 1.454 4.651 -4.511 2.424 1.850 -0.020 C7 LWQ 6 LWQ C8 C5 C 0 1 Y N N -3.188 4.792 -0.463 -3.591 -0.220 -0.070 C8 LWQ 7 LWQ C10 C6 C 0 1 Y N N -3.738 5.413 0.671 -3.630 -1.431 -0.771 C10 LWQ 8 LWQ C13 C7 C 0 1 Y N N -4.002 3.981 -1.265 -4.738 0.255 0.539 C13 LWQ 9 LWQ C15 C8 C 0 1 Y N N -8.049 3.360 -0.274 -8.201 -2.048 0.153 C15 LWQ 10 LWQ C17 C9 C 0 1 Y N N -6.157 2.978 -1.748 -7.117 -0.091 1.012 C17 LWQ 11 LWQ C20 C10 C 0 1 Y N N -1.793 2.872 -8.321 5.875 -1.723 0.311 C20 LWQ 12 LWQ C21 C11 C 0 1 Y N N 0.239 3.626 -7.239 3.630 -1.431 0.770 C21 LWQ 13 LWQ C22 C12 C 0 1 Y N N -3.876 2.805 -7.037 7.119 -0.086 -1.002 C22 LWQ 14 LWQ C24 C13 C 0 1 Y N N -3.868 2.089 -9.357 8.198 -2.054 -0.162 C24 LWQ 15 LWQ C26 C14 C 0 1 N N N -5.610 5.919 2.219 -4.714 -3.391 -1.618 C26 LWQ 16 LWQ C1 C15 C 0 1 Y N N 1.801 5.750 -0.370 -1.191 4.012 0.009 C1 LWQ 17 LWQ C2 C16 C 0 1 Y N N 0.572 5.380 -0.952 -1.155 2.616 0.009 C2 LWQ 18 LWQ C3 C17 C 0 1 Y N N 1.603 5.082 -3.054 1.155 2.616 -0.010 C3 LWQ 19 LWQ O1 O1 O 0 1 N N N -0.753 5.532 1.074 -3.488 2.437 0.028 O1 LWQ 20 LWQ N2 N3 N 0 1 N N N 0.146 4.345 -4.854 2.397 0.502 -0.020 N2 LWQ 21 LWQ O2 O2 O 0 1 N N N 2.390 4.570 -5.295 3.488 2.437 -0.028 O2 LWQ 22 LWQ C9 C18 C 0 1 Y N N -0.460 3.850 -6.039 3.591 -0.220 0.069 C9 LWQ 23 LWQ N4 N4 N 1 1 Y N N -5.078 5.222 1.033 -4.733 -2.131 -0.872 N4 LWQ 24 LWQ C11 C19 C 0 1 Y N N -5.887 4.390 0.233 -5.875 -1.723 -0.310 C11 LWQ 25 LWQ C12 C20 C 0 1 Y N N -5.346 3.779 -0.922 -5.912 -0.509 0.421 C12 LWQ 26 LWQ C14 C21 C 0 1 Y N N -7.247 4.169 0.549 -7.051 -2.485 -0.428 C14 LWQ 27 LWQ C16 C22 C 0 1 Y N N -7.506 2.766 -1.424 -8.237 -0.851 0.867 C16 LWQ 28 LWQ C18 C23 C 0 1 Y N N -1.835 3.580 -5.987 4.739 0.257 -0.534 C18 LWQ 29 LWQ C19 C24 C 0 1 Y N N -2.500 3.087 -7.117 5.914 -0.507 -0.416 C19 LWQ 30 LWQ N5 N5 N 1 1 Y N N -0.415 3.159 -8.389 4.732 -2.131 0.872 N5 LWQ 31 LWQ C23 C25 C 0 1 Y N N -4.560 2.305 -8.155 8.236 -0.852 -0.867 C23 LWQ 32 LWQ C25 C26 C 0 1 Y N N -2.493 2.370 -9.442 7.049 -2.488 0.424 C25 LWQ 33 LWQ C27 C27 C 0 1 N N N 0.340 3.028 -9.650 4.713 -3.391 1.619 C27 LWQ 34 LWQ H5 H1 H 0 1 N N N -1.674 4.853 -1.837 -1.550 0.034 0.080 H5 LWQ 35 LWQ H2 H2 H 0 1 N N N 3.730 5.465 -3.159 2.137 4.534 -0.019 H2 LWQ 36 LWQ H3 H3 H 0 1 N N N 3.910 6.080 -0.740 0.000 5.800 -0.001 H3 LWQ 37 LWQ H6 H4 H 0 1 N N N -3.114 6.052 1.278 -2.729 -1.797 -1.240 H6 LWQ 38 LWQ H7 H5 H 0 1 N N N -3.594 3.511 -2.148 -4.731 1.184 1.089 H7 LWQ 39 LWQ H9 H6 H 0 1 N N N -9.086 3.195 -0.021 -9.101 -2.638 0.060 H9 LWQ 40 LWQ H11 H7 H 0 1 N N N -5.739 2.525 -2.635 -7.157 0.834 1.567 H11 LWQ 41 LWQ H13 H8 H 0 1 N N N 1.301 3.818 -7.276 2.728 -1.798 1.239 H13 LWQ 42 LWQ H14 H9 H 0 1 N N N -4.407 2.974 -6.112 7.159 0.839 -1.558 H14 LWQ 43 LWQ H16 H10 H 0 1 N N N -4.393 1.706 -10.219 9.098 -2.644 -0.068 H16 LWQ 44 LWQ H19 H11 H 0 1 N N N -4.809 6.509 2.689 -4.466 -4.210 -0.942 H19 LWQ 45 LWQ H18 H12 H 0 1 N N N -6.428 6.589 1.914 -5.695 -3.568 -2.059 H18 LWQ 46 LWQ H20 H13 H 0 1 N N N -5.991 5.179 2.939 -3.965 -3.334 -2.409 H20 LWQ 47 LWQ H1 H14 H 0 1 N N N 1.852 6.000 0.679 -2.136 4.534 0.018 H1 LWQ 48 LWQ H4 H15 H 0 1 N N N -0.506 4.506 -4.113 1.550 0.034 -0.082 H4 LWQ 49 LWQ H8 H16 H 0 1 N N N -7.673 4.626 1.430 -7.041 -3.415 -0.977 H8 LWQ 50 LWQ H10 H17 H 0 1 N N N -8.124 2.148 -2.058 -9.162 -0.529 1.321 H10 LWQ 51 LWQ H12 H18 H 0 1 N N N -2.383 3.753 -5.073 4.734 1.189 -1.081 H12 LWQ 52 LWQ H15 H19 H 0 1 N N N -5.616 2.087 -8.091 9.165 -0.524 -1.311 H15 LWQ 53 LWQ H17 H20 H 0 1 N N N -1.968 2.201 -10.370 7.039 -3.418 0.973 H17 LWQ 54 LWQ H23 H21 H 0 1 N N N 1.392 3.300 -9.478 4.950 -3.197 2.665 H23 LWQ 55 LWQ H22 H22 H 0 1 N N N 0.283 1.988 -10.005 3.722 -3.840 1.548 H22 LWQ 56 LWQ H21 H23 H 0 1 N N N -0.093 3.698 -10.408 5.452 -4.074 1.199 H21 LWQ 57 # # 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 LWQ C27 N5 SING N N 1 LWQ C25 C24 DOUB Y N 2 LWQ C25 C20 SING Y N 3 LWQ C24 C23 SING Y N 4 LWQ N5 C20 DOUB Y N 5 LWQ N5 C21 SING Y N 6 LWQ C20 C19 SING Y N 7 LWQ C23 C22 DOUB Y N 8 LWQ C21 C9 DOUB Y N 9 LWQ C19 C22 SING Y N 10 LWQ C19 C18 DOUB Y N 11 LWQ C9 C18 SING Y N 12 LWQ C9 N2 SING N N 13 LWQ O2 C7 DOUB N N 14 LWQ N2 C7 SING N N 15 LWQ C7 C3 SING N N 16 LWQ C3 C4 DOUB Y N 17 LWQ C3 N1 SING Y N 18 LWQ C4 C5 SING Y N 19 LWQ N1 C2 DOUB Y N 20 LWQ C17 C16 DOUB Y N 21 LWQ C17 C12 SING Y N 22 LWQ C16 C15 SING Y N 23 LWQ C13 C12 DOUB Y N 24 LWQ C13 C8 SING Y N 25 LWQ C5 C1 DOUB Y N 26 LWQ C2 C1 SING Y N 27 LWQ C2 C6 SING N N 28 LWQ C12 C11 SING Y N 29 LWQ N3 C8 SING N N 30 LWQ N3 C6 SING N N 31 LWQ C8 C10 DOUB Y N 32 LWQ C15 C14 DOUB Y N 33 LWQ C6 O1 DOUB N N 34 LWQ C11 C14 SING Y N 35 LWQ C11 N4 DOUB Y N 36 LWQ C10 N4 SING Y N 37 LWQ N4 C26 SING N N 38 LWQ N3 H5 SING N N 39 LWQ C4 H2 SING N N 40 LWQ C5 H3 SING N N 41 LWQ C10 H6 SING N N 42 LWQ C13 H7 SING N N 43 LWQ C15 H9 SING N N 44 LWQ C17 H11 SING N N 45 LWQ C21 H13 SING N N 46 LWQ C22 H14 SING N N 47 LWQ C24 H16 SING N N 48 LWQ C26 H19 SING N N 49 LWQ C26 H18 SING N N 50 LWQ C26 H20 SING N N 51 LWQ C1 H1 SING N N 52 LWQ N2 H4 SING N N 53 LWQ C14 H8 SING N N 54 LWQ C16 H10 SING N N 55 LWQ C18 H12 SING N N 56 LWQ C23 H15 SING N N 57 LWQ C25 H17 SING N N 58 LWQ C27 H23 SING N N 59 LWQ C27 H22 SING N N 60 LWQ C27 H21 SING N N 61 # # 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 LWQ InChI InChI 1.03 "InChI=1S/C27H21N5O2/c1-31-16-20(14-18-8-3-5-12-24(18)31)28-26(33)22-10-7-11-23(30-22)27(34)29-21-15-19-9-4-6-13-25(19)32(2)17-21/h3-17H,1-2H3/p+2" LWQ InChIKey InChI 1.03 KPOOEJJPTYXNTN-UHFFFAOYSA-P LWQ SMILES_CANONICAL CACTVS 3.385 "C[n+]1cc(NC(=O)c2cccc(n2)C(=O)Nc3cc4ccccc4[n+](C)c3)cc5ccccc15" LWQ SMILES CACTVS 3.385 "C[n+]1cc(NC(=O)c2cccc(n2)C(=O)Nc3cc4ccccc4[n+](C)c3)cc5ccccc15" LWQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[n+]1cc(cc2c1cccc2)NC(=O)c3cccc(n3)C(=O)Nc4cc5ccccc5[n+](c4)C" LWQ SMILES "OpenEye OEToolkits" 2.0.7 "C[n+]1cc(cc2c1cccc2)NC(=O)c3cccc(n3)C(=O)Nc4cc5ccccc5[n+](c4)C" # _pdbx_chem_comp_identifier.comp_id LWQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}2,~{N}6-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LWQ "Create component" 2019-09-24 EBI LWQ "Initial release" 2019-12-11 RCSB ##