data_M7Z # _chem_comp.id M7Z _chem_comp.name "4-chloranyl-~{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 Cl 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 368.860 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M7Z _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 6T1N _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 M7Z C1 C1 C 0 1 Y N N 4.034 15.815 13.792 5.850 -1.758 -0.066 C1 M7Z 1 M7Z C2 C2 C 0 1 Y N N 2.790 15.819 14.406 4.490 -1.547 0.023 C2 M7Z 2 M7Z N2 N1 N 0 1 N N N -6.626 12.975 19.390 -5.754 -0.230 -0.239 N2 M7Z 3 M7Z C3 C3 C 0 1 Y N N 1.780 14.952 13.985 3.993 -0.245 0.109 C3 M7Z 4 M7Z C4 C4 C 0 1 Y N N 2.051 14.066 12.944 4.876 0.836 0.103 C4 M7Z 5 M7Z C5 C5 C 0 1 Y N N 3.290 14.058 12.323 6.234 0.612 0.013 C5 M7Z 6 M7Z C6 C6 C 0 1 N N N 0.403 15.026 14.575 2.537 -0.012 0.204 C6 M7Z 7 M7Z C7 C7 C 0 1 Y N N -0.788 15.248 16.774 0.679 1.473 0.266 C7 M7Z 8 M7Z C8 C8 C 0 1 Y N N -0.595 15.666 18.103 0.138 2.528 0.999 C8 M7Z 9 M7Z C9 C9 C 0 1 Y N N -1.630 15.587 19.026 -1.206 2.766 0.985 C9 M7Z 10 M7Z C10 C10 C 0 1 Y N N -2.860 15.101 18.606 -2.053 1.949 0.231 C10 M7Z 11 M7Z C11 C11 C 0 1 Y N N -4.951 14.449 18.353 -3.702 0.956 -0.778 C11 M7Z 12 M7Z C12 C12 C 0 1 N N N -6.396 14.238 18.677 -5.098 0.623 -1.239 C12 M7Z 13 M7Z C13 C13 C 0 1 N N N -6.269 13.101 20.817 -7.185 -0.381 -0.532 C13 M7Z 14 M7Z C14 C14 C 0 1 N N N -6.473 11.790 21.576 -7.862 -1.151 0.604 C14 M7Z 15 M7Z C15 C15 C 0 1 N N N -7.897 11.289 21.431 -7.203 -2.526 0.745 C15 M7Z 16 M7Z C16 C16 C 0 1 N N N -8.302 11.243 19.968 -5.705 -2.342 1.002 C16 M7Z 17 M7Z C17 C17 C 0 1 N N N -8.040 12.575 19.287 -5.090 -1.537 -0.145 C17 M7Z 18 M7Z C18 C18 C 0 1 Y N N -3.079 14.691 17.297 -1.511 0.885 -0.510 C18 M7Z 19 M7Z C19 C19 C 0 1 Y N N -2.038 14.763 16.363 -0.144 0.652 -0.488 C19 M7Z 20 M7Z O O1 O 0 1 N N N -0.592 14.911 13.863 1.769 -0.955 0.209 O M7Z 21 M7Z C C20 C 0 1 Y N N 4.268 14.942 12.754 6.722 -0.682 -0.066 C M7Z 22 M7Z CL CL1 CL 0 0 N N N 5.833 14.947 11.961 8.432 -0.956 -0.179 CL M7Z 23 M7Z N N2 N 0 1 N N N 0.348 15.274 15.915 2.059 1.245 0.287 N M7Z 24 M7Z N3 N3 N 0 1 Y N N -4.412 14.274 17.158 -2.579 0.275 -1.137 N3 M7Z 25 M7Z N1 N4 N 0 1 Y N N -4.072 14.936 19.259 -3.395 1.934 0.022 N1 M7Z 26 M7Z H1 H1 H 0 1 N N N 4.810 16.489 14.125 6.235 -2.765 -0.132 H1 M7Z 27 M7Z H2 H2 H 0 1 N N N 2.600 16.502 15.221 3.811 -2.387 0.027 H2 M7Z 28 M7Z H4 H4 H 0 1 N N N 1.286 13.377 12.617 4.497 1.845 0.168 H4 M7Z 29 M7Z H5 H5 H 0 1 N N N 3.491 13.372 11.514 6.919 1.447 0.012 H5 M7Z 30 M7Z H6 H6 H 0 1 N N N 0.366 16.052 18.409 0.788 3.162 1.583 H6 M7Z 31 M7Z H7 H7 H 0 1 N N N -1.480 15.897 20.050 -1.615 3.586 1.558 H7 M7Z 32 M7Z H8 H8 H 0 1 N N N -6.743 15.069 19.308 -5.050 0.095 -2.191 H8 M7Z 33 M7Z H9 H9 H 0 1 N N N -6.971 14.225 17.739 -5.669 1.543 -1.362 H9 M7Z 34 M7Z H10 H10 H 0 1 N N N -5.212 13.395 20.894 -7.642 0.604 -0.626 H10 M7Z 35 M7Z H11 H11 H 0 1 N N N -6.900 13.878 21.274 -7.308 -0.929 -1.467 H11 M7Z 36 M7Z H12 H12 H 0 1 N N N -5.783 11.032 21.175 -7.751 -0.597 1.536 H12 M7Z 37 M7Z H13 H13 H 0 1 N N N -6.257 11.955 22.642 -8.921 -1.276 0.378 H13 M7Z 38 M7Z H14 H14 H 0 1 N N N -8.575 11.965 21.973 -7.653 -3.062 1.581 H14 M7Z 39 M7Z H15 H15 H 0 1 N N N -7.970 10.278 21.858 -7.348 -3.096 -0.173 H15 M7Z 40 M7Z H16 H16 H 0 1 N N N -9.375 11.009 19.899 -5.560 -1.806 1.940 H16 M7Z 41 M7Z H17 H17 H 0 1 N N N -7.722 10.459 19.459 -5.223 -3.318 1.062 H17 M7Z 42 M7Z H18 H18 H 0 1 N N N -8.663 13.346 19.763 -5.223 -2.079 -1.082 H18 M7Z 43 M7Z H19 H19 H 0 1 N N N -8.309 12.490 18.224 -4.026 -1.392 0.042 H19 M7Z 44 M7Z H20 H20 H 0 1 N N N -2.195 14.450 15.342 0.277 -0.165 -1.055 H20 M7Z 45 M7Z H21 H21 H 0 1 N N N 1.218 15.504 16.351 2.673 1.993 0.360 H21 M7Z 46 M7Z H22 H22 H 0 1 N N N -4.857 13.921 16.335 -2.537 -0.496 -1.725 H22 M7Z 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 M7Z CL C SING N N 1 M7Z C5 C DOUB Y N 2 M7Z C5 C4 SING Y N 3 M7Z C C1 SING Y N 4 M7Z C4 C3 DOUB Y N 5 M7Z C1 C2 DOUB Y N 6 M7Z O C6 DOUB N N 7 M7Z C3 C2 SING Y N 8 M7Z C3 C6 SING N N 9 M7Z C6 N SING N N 10 M7Z N C7 SING N N 11 M7Z C19 C7 DOUB Y N 12 M7Z C19 C18 SING Y N 13 M7Z C7 C8 SING Y N 14 M7Z N3 C18 SING Y N 15 M7Z N3 C11 SING Y N 16 M7Z C18 C10 DOUB Y N 17 M7Z C8 C9 DOUB Y N 18 M7Z C11 C12 SING N N 19 M7Z C11 N1 DOUB Y N 20 M7Z C10 C9 SING Y N 21 M7Z C10 N1 SING Y N 22 M7Z C12 N2 SING N N 23 M7Z C17 N2 SING N N 24 M7Z C17 C16 SING N N 25 M7Z N2 C13 SING N N 26 M7Z C16 C15 SING N N 27 M7Z C13 C14 SING N N 28 M7Z C15 C14 SING N N 29 M7Z C1 H1 SING N N 30 M7Z C2 H2 SING N N 31 M7Z C4 H4 SING N N 32 M7Z C5 H5 SING N N 33 M7Z C8 H6 SING N N 34 M7Z C9 H7 SING N N 35 M7Z C12 H8 SING N N 36 M7Z C12 H9 SING N N 37 M7Z C13 H10 SING N N 38 M7Z C13 H11 SING N N 39 M7Z C14 H12 SING N N 40 M7Z C14 H13 SING N N 41 M7Z C15 H14 SING N N 42 M7Z C15 H15 SING N N 43 M7Z C16 H16 SING N N 44 M7Z C16 H17 SING N N 45 M7Z C17 H18 SING N N 46 M7Z C17 H19 SING N N 47 M7Z C19 H20 SING N N 48 M7Z N H21 SING N N 49 M7Z N3 H22 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 M7Z InChI InChI 1.03 "InChI=1S/C20H21ClN4O/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)" M7Z InChIKey InChI 1.03 BKSMGCKPKGVUHS-UHFFFAOYSA-N M7Z SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(cc1)C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2" M7Z SMILES CACTVS 3.385 "Clc1ccc(cc1)C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2" M7Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)Nc2ccc3c(c2)[nH]c(n3)CN4CCCCC4)Cl" M7Z SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)Nc2ccc3c(c2)[nH]c(n3)CN4CCCCC4)Cl" # _pdbx_chem_comp_identifier.comp_id M7Z _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-chloranyl-~{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 M7Z "Create component" 2019-10-04 PDBE M7Z "Initial release" 2019-11-06 RCSB ##