data_M82 # _chem_comp.id M82 _chem_comp.name "4-iodanyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 I N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-04 _chem_comp.pdbx_modified_date 2019-11-01 _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 460.311 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M82 _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 6T1O _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 M82 N1 N1 N 0 1 Y N N -4.542 14.335 17.105 4.661 0.120 1.375 N1 M82 1 M82 C2 C1 C 0 1 Y N N 2.661 15.901 14.352 -2.888 0.096 0.840 C2 M82 2 M82 N3 N2 N 0 1 N N N -6.666 12.926 19.324 7.710 -0.352 0.102 N3 M82 3 M82 C4 C2 C 0 1 Y N N 2.039 14.074 12.927 -3.303 0.717 -1.456 C4 M82 4 M82 C5 C3 C 0 1 Y N N 3.291 14.106 12.335 -4.626 0.356 -1.307 C5 M82 5 M82 C6 C4 C 0 1 N N N 0.322 15.002 14.515 -1.004 0.974 -0.533 C6 M82 6 M82 O O1 O 0 1 N N N -0.664 14.868 13.794 -0.601 1.403 -1.597 O M82 7 M82 C3 C5 C 0 1 Y N N 1.702 14.979 13.934 -2.422 0.589 -0.380 C3 M82 8 M82 C1 C6 C 0 1 Y N N 3.916 15.933 13.770 -4.212 -0.266 0.975 C1 M82 9 M82 C C7 C 0 1 Y N N 4.220 15.044 12.754 -5.080 -0.137 -0.096 C M82 10 M82 I I1 I 0 1 N N N 6.097 15.147 11.814 -7.091 -0.682 0.120 I M82 11 M82 N N3 N 0 1 N N N 0.251 15.238 15.857 -0.156 0.850 0.508 N M82 12 M82 C7 C8 C 0 1 Y N N -0.892 15.193 16.715 1.206 1.122 0.338 C7 M82 13 M82 C12 C9 C 0 1 Y N N -2.167 14.791 16.295 2.149 0.380 1.028 C12 M82 14 M82 C11 C10 C 0 1 Y N N -3.203 14.733 17.234 3.498 0.654 0.855 C11 M82 15 M82 C13 C11 C 0 1 Y N N -5.061 14.482 18.313 5.701 0.807 0.828 C13 M82 16 M82 N2 N4 N 0 1 Y N N -4.166 14.941 19.219 5.256 1.718 0.014 N2 M82 17 M82 C10 C12 C 0 1 Y N N -2.959 15.102 18.554 3.899 1.680 -0.017 C10 M82 18 M82 C9 C13 C 0 1 Y N N -1.710 15.519 18.977 2.931 2.418 -0.705 C9 M82 19 M82 C8 C14 C 0 1 Y N N -0.676 15.566 18.052 1.607 2.139 -0.527 C8 M82 20 M82 C14 C15 C 0 1 N N N -6.490 14.223 18.666 7.156 0.548 1.122 C14 M82 21 M82 C19 C16 C 0 1 N N N -6.309 13.007 20.751 9.171 -0.440 0.214 C19 M82 22 M82 C18 C17 C 0 1 N N N -6.446 11.659 21.448 9.725 -1.266 -0.949 C18 M82 23 M82 C17 C18 C 0 1 N N N -7.841 11.101 21.287 9.107 -2.667 -0.914 C17 M82 24 M82 C16 C19 C 0 1 N N N -8.256 11.104 19.826 7.582 -2.544 -0.984 C16 M82 25 M82 C15 C20 C 0 1 N N N -8.060 12.473 19.208 7.090 -1.681 0.180 C15 M82 26 M82 H1 H1 H 0 1 N N N -5.004 14.011 16.279 4.724 -0.607 2.014 H1 M82 27 M82 H2 H2 H 0 1 N N N 2.421 16.599 15.140 -2.212 -0.005 1.676 H2 M82 28 M82 H4 H4 H 0 1 N N N 1.315 13.340 12.605 -2.949 1.097 -2.403 H4 M82 29 M82 H5 H5 H 0 1 N N N 3.541 13.405 11.553 -5.308 0.454 -2.139 H5 M82 30 M82 H6 H6 H 0 1 N N N 4.653 16.647 14.106 -4.572 -0.652 1.917 H6 M82 31 M82 H7 H7 H 0 1 N N N 1.115 15.474 16.301 -0.490 0.571 1.375 H7 M82 32 M82 H8 H8 H 0 1 N N N -2.347 14.530 15.263 1.836 -0.407 1.698 H8 M82 33 M82 H10 H10 H 0 1 N N N -1.543 15.802 20.006 3.231 3.208 -1.377 H10 M82 34 M82 H11 H11 H 0 1 N N N 0.305 15.893 18.364 0.863 2.712 -1.061 H11 M82 35 M82 H12 H12 H 0 1 N N N -6.837 15.016 19.345 7.252 0.085 2.105 H12 M82 36 M82 H13 H13 H 0 1 N N N -7.092 14.239 17.745 7.703 1.491 1.110 H13 M82 37 M82 H14 H14 H 0 1 N N N -5.267 13.348 20.838 9.599 0.562 0.184 H14 M82 38 M82 H15 H15 H 0 1 N N N -6.974 13.731 21.244 9.435 -0.919 1.158 H15 M82 39 M82 H16 H16 H 0 1 N N N -5.724 10.954 21.010 9.474 -0.781 -1.892 H16 M82 40 M82 H17 H17 H 0 1 N N N -6.231 11.785 22.519 10.809 -1.344 -0.857 H17 M82 41 M82 H18 H18 H 0 1 N N N -8.545 11.718 21.864 9.465 -3.244 -1.766 H18 M82 42 M82 H19 H19 H 0 1 N N N -7.863 10.069 21.666 9.391 -3.167 0.011 H19 M82 43 M82 H20 H20 H 0 1 N N N -9.318 10.825 19.753 7.297 -2.079 -1.928 H20 M82 44 M82 H21 H21 H 0 1 N N N -7.646 10.371 19.277 7.134 -3.536 -0.918 H21 M82 45 M82 H22 H22 H 0 1 N N N -8.713 13.193 19.722 7.363 -2.154 1.123 H22 M82 46 M82 H23 H23 H 0 1 N N N -8.332 12.426 18.143 6.006 -1.581 0.125 H23 M82 47 # # 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 M82 I C SING N N 1 M82 C5 C DOUB Y N 2 M82 C5 C4 SING Y N 3 M82 C C1 SING Y N 4 M82 C4 C3 DOUB Y N 5 M82 C1 C2 DOUB Y N 6 M82 O C6 DOUB N N 7 M82 C3 C2 SING Y N 8 M82 C3 C6 SING N N 9 M82 C6 N SING N N 10 M82 N C7 SING N N 11 M82 C12 C7 DOUB Y N 12 M82 C12 C11 SING Y N 13 M82 C7 C8 SING Y N 14 M82 N1 C11 SING Y N 15 M82 N1 C13 SING Y N 16 M82 C11 C10 DOUB Y N 17 M82 C8 C9 DOUB Y N 18 M82 C13 C14 SING N N 19 M82 C13 N2 DOUB Y N 20 M82 C10 C9 SING Y N 21 M82 C10 N2 SING Y N 22 M82 C14 N3 SING N N 23 M82 C15 N3 SING N N 24 M82 C15 C16 SING N N 25 M82 N3 C19 SING N N 26 M82 C16 C17 SING N N 27 M82 C19 C18 SING N N 28 M82 C17 C18 SING N N 29 M82 N1 H1 SING N N 30 M82 C2 H2 SING N N 31 M82 C4 H4 SING N N 32 M82 C5 H5 SING N N 33 M82 C1 H6 SING N N 34 M82 N H7 SING N N 35 M82 C12 H8 SING N N 36 M82 C9 H10 SING N N 37 M82 C8 H11 SING N N 38 M82 C14 H12 SING N N 39 M82 C14 H13 SING N N 40 M82 C19 H14 SING N N 41 M82 C19 H15 SING N N 42 M82 C18 H16 SING N N 43 M82 C18 H17 SING N N 44 M82 C17 H18 SING N N 45 M82 C17 H19 SING N N 46 M82 C16 H20 SING N N 47 M82 C16 H21 SING N N 48 M82 C15 H22 SING N N 49 M82 C15 H23 SING N N 50 # # 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 M82 InChI InChI 1.03 "InChI=1S/C20H21IN4O/c21-15-6-4-14(5-7-15)20(26)22-16-8-9-17-18(12-16)24-19(23-17)13-25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13H2,(H,22,26)(H,23,24)" M82 InChIKey InChI 1.03 BNHCQPUZQJMKRK-UHFFFAOYSA-N M82 SMILES_CANONICAL CACTVS 3.385 "Ic1ccc(cc1)C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2" M82 SMILES CACTVS 3.385 "Ic1ccc(cc1)C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2" M82 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)Nc2ccc3c(c2)[nH]c(n3)CN4CCCCC4)I" M82 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)Nc2ccc3c(c2)[nH]c(n3)CN4CCCCC4)I" # _pdbx_chem_comp_identifier.comp_id M82 _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 "4-iodanyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M82 "Create component" 2019-10-04 PDBE M82 "Initial release" 2019-11-06 RCSB ##