data_M8K # _chem_comp.id M8K _chem_comp.name "4-cyano-~{N}-[2-(piperidin-1-ylmethyl)-1~{H}-benzimidazol-5-yl]benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 N5 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 359.424 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M8K _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 6T1M _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 M8K N1 N1 N 0 1 N N N 0.238 15.168 15.959 2.093 0.051 -0.044 N1 M8K 1 M8K C2 C1 C 0 1 Y N N 3.138 14.001 12.332 5.976 1.723 -0.045 C2 M8K 2 M8K N3 N2 N 0 1 Y N N -4.232 14.858 19.232 -3.093 -1.844 0.209 N3 M8K 3 M8K C4 C2 C 0 1 Y N N 1.677 14.871 14.045 4.529 -0.193 0.002 C4 M8K 4 M8K N4 N3 N 0 1 N N N -6.693 12.890 19.465 -5.801 0.079 -0.112 N4 M8K 5 M8K C5 C3 C 0 1 Y N N 2.739 15.630 14.537 5.640 -1.038 0.049 C5 M8K 6 M8K C6 C4 C 0 1 Y N N 3.985 15.583 13.933 6.910 -0.507 0.050 C6 M8K 7 M8K O O1 O 0 1 N N N -0.676 14.965 13.888 3.011 -1.970 0.043 O M8K 8 M8K C7 C5 C 0 1 N N N 0.304 14.989 14.616 3.165 -0.765 0.002 C7 M8K 9 M8K C3 C6 C 0 1 Y N N 1.898 14.049 12.943 4.706 1.191 -0.045 C3 M8K 10 M8K C1 C7 C 0 1 Y N N 4.193 14.769 12.823 7.087 0.878 0.003 C1 M8K 11 M8K C C8 C 0 1 N N N 5.498 14.681 12.223 8.408 1.431 0.003 C M8K 12 M8K N N4 N 0 1 N N N 6.548 14.631 11.778 9.456 1.870 0.003 N M8K 13 M8K C8 C9 C 0 1 Y N N -0.902 15.086 16.805 0.803 -0.482 0.067 C8 M8K 14 M8K C13 C10 C 0 1 Y N N -2.174 14.699 16.353 -0.244 0.102 -0.621 C13 M8K 15 M8K C12 C11 C 0 1 Y N N -3.231 14.653 17.267 -1.530 -0.432 -0.509 C12 M8K 16 M8K N2 N5 N 0 1 Y N N -4.559 14.232 17.115 -2.732 -0.094 -1.043 N2 M8K 17 M8K C14 C12 C 0 1 Y N N -5.102 14.374 18.314 -3.646 -0.919 -0.622 C14 M8K 18 M8K C11 C13 C 0 1 Y N N -3.015 15.028 18.589 -1.744 -1.558 0.304 C11 M8K 19 M8K C10 C14 C 0 1 Y N N -1.767 15.422 19.045 -0.683 -2.133 0.989 C10 M8K 20 M8K C9 C15 C 0 1 Y N N -0.708 15.443 18.147 0.581 -1.599 0.871 C9 M8K 21 M8K C15 C16 C 0 1 N N N -6.535 14.093 18.642 -5.103 -0.860 -1.000 C15 M8K 22 M8K C20 C17 C 0 1 N N N -6.134 13.103 20.817 -5.325 1.453 -0.319 C20 M8K 23 M8K C19 C18 C 0 1 N N N -6.737 12.180 21.873 -5.965 2.378 0.718 C19 M8K 24 M8K C18 C19 C 0 1 N N N -7.238 10.908 21.264 -7.488 2.320 0.576 C18 M8K 25 M8K C17 C20 C 0 1 N N N -8.330 11.190 20.266 -7.954 0.872 0.748 C17 M8K 26 M8K C16 C21 C 0 1 N N N -8.119 12.533 19.581 -7.256 -0.010 -0.290 C16 M8K 27 M8K H1 H1 H 0 1 N N N 1.102 15.386 16.412 2.215 1.007 -0.150 H1 M8K 28 M8K H2 H2 H 0 1 N N N 3.290 13.366 11.471 6.113 2.794 -0.086 H2 M8K 29 M8K H3 H3 H 0 1 N N N -4.430 15.056 20.192 -3.560 -2.568 0.655 H3 M8K 30 M8K H5 H5 H 0 1 N N N 2.588 16.262 15.400 5.503 -2.109 0.086 H5 M8K 31 M8K H6 H6 H 0 1 N N N 4.796 16.179 14.324 7.769 -1.160 0.086 H6 M8K 32 M8K H7 H7 H 0 1 N N N 1.091 13.441 12.561 3.847 1.844 -0.082 H7 M8K 33 M8K H8 H8 H 0 1 N N N -2.333 14.441 15.316 -0.068 0.968 -1.243 H8 M8K 34 M8K H10 H10 H 0 1 N N N -1.621 15.707 20.077 -0.848 -2.999 1.613 H10 M8K 35 M8K H11 H11 H 0 1 N N N 0.274 15.737 18.486 1.406 -2.049 1.405 H11 M8K 36 M8K H12 H12 H 0 1 N N N -6.947 14.953 19.190 -5.545 -1.851 -0.900 H12 M8K 37 M8K H13 H13 H 0 1 N N N -7.092 13.955 17.704 -5.197 -0.522 -2.032 H13 M8K 38 M8K H14 H14 H 0 1 N N N -5.049 12.926 20.778 -4.240 1.481 -0.211 H14 M8K 39 M8K H15 H15 H 0 1 N N N -6.326 14.145 21.114 -5.598 1.785 -1.320 H15 M8K 40 M8K H16 H16 H 0 1 N N N -5.967 11.940 22.621 -5.680 2.055 1.720 H16 M8K 41 M8K H17 H17 H 0 1 N N N -7.575 12.697 22.363 -5.622 3.400 0.555 H17 M8K 42 M8K H18 H18 H 0 1 N N N -7.634 10.259 22.059 -7.949 2.944 1.341 H18 M8K 43 M8K H19 H19 H 0 1 N N N -6.406 10.399 20.755 -7.776 2.681 -0.411 H19 M8K 44 M8K H20 H20 H 0 1 N N N -9.298 11.202 20.788 -7.700 0.525 1.750 H20 M8K 45 M8K H21 H21 H 0 1 N N N -8.334 10.396 19.505 -9.033 0.817 0.607 H21 M8K 46 M8K H22 H22 H 0 1 N N N -8.631 13.311 20.166 -7.521 0.329 -1.291 H22 M8K 47 M8K H23 H23 H 0 1 N N N -8.554 12.486 18.572 -7.575 -1.045 -0.161 H23 M8K 48 # # 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 M8K N C TRIP N N 1 M8K C C1 SING N N 2 M8K C2 C1 DOUB Y N 3 M8K C2 C3 SING Y N 4 M8K C1 C6 SING Y N 5 M8K C3 C4 DOUB Y N 6 M8K O C7 DOUB N N 7 M8K C6 C5 DOUB Y N 8 M8K C4 C5 SING Y N 9 M8K C4 C7 SING N N 10 M8K C7 N1 SING N N 11 M8K N1 C8 SING N N 12 M8K C13 C8 DOUB Y N 13 M8K C13 C12 SING Y N 14 M8K C8 C9 SING Y N 15 M8K N2 C12 SING Y N 16 M8K N2 C14 DOUB Y N 17 M8K C12 C11 DOUB Y N 18 M8K C9 C10 DOUB Y N 19 M8K C14 C15 SING N N 20 M8K C14 N3 SING Y N 21 M8K C11 C10 SING Y N 22 M8K C11 N3 SING Y N 23 M8K C15 N4 SING N N 24 M8K N4 C16 SING N N 25 M8K N4 C20 SING N N 26 M8K C16 C17 SING N N 27 M8K C17 C18 SING N N 28 M8K C20 C19 SING N N 29 M8K C18 C19 SING N N 30 M8K N1 H1 SING N N 31 M8K C2 H2 SING N N 32 M8K N3 H3 SING N N 33 M8K C5 H5 SING N N 34 M8K C6 H6 SING N N 35 M8K C3 H7 SING N N 36 M8K C13 H8 SING N N 37 M8K C10 H10 SING N N 38 M8K C9 H11 SING N N 39 M8K C15 H12 SING N N 40 M8K C15 H13 SING N N 41 M8K C20 H14 SING N N 42 M8K C20 H15 SING N N 43 M8K C19 H16 SING N N 44 M8K C19 H17 SING N N 45 M8K C18 H18 SING N N 46 M8K C18 H19 SING N N 47 M8K C17 H20 SING N N 48 M8K C17 H21 SING N N 49 M8K C16 H22 SING N N 50 M8K C16 H23 SING N N 51 # # 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 M8K InChI InChI 1.03 "InChI=1S/C21H21N5O/c22-13-15-4-6-16(7-5-15)21(27)23-17-8-9-18-19(12-17)25-20(24-18)14-26-10-2-1-3-11-26/h4-9,12H,1-3,10-11,14H2,(H,23,27)(H,24,25)" M8K InChIKey InChI 1.03 PYUJNKLBJTZGDT-UHFFFAOYSA-N M8K SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1ccc2[nH]c(CN3CCCCC3)nc2c1)c4ccc(cc4)C#N" M8K SMILES CACTVS 3.385 "O=C(Nc1ccc2[nH]c(CN3CCCCC3)nc2c1)c4ccc(cc4)C#N" M8K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C#N)C(=O)Nc2ccc3c(c2)nc([nH]3)CN4CCCCC4" M8K SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C#N)C(=O)Nc2ccc3c(c2)nc([nH]3)CN4CCCCC4" # _pdbx_chem_comp_identifier.comp_id M8K _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-cyano-~{N}-[2-(piperidin-1-ylmethyl)-1~{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 M8K "Create component" 2019-10-04 PDBE M8K "Initial release" 2019-11-06 RCSB ##