data_M7N # _chem_comp.id M7N _chem_comp.name "~{N}-[[4-(diethylaminomethyl)phenyl]methyl]-4-pyrimidin-2-yl-piperazine-1-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H30 N6 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 382.503 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M7N _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 6T1L _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 M7N C7 C1 C 0 1 Y N N 3.211 15.878 13.132 -2.585 -0.195 -1.179 C7 M7N 1 M7N C6 C2 C 0 1 Y N N 4.478 16.275 12.734 -3.640 0.658 -0.912 C6 M7N 2 M7N C5 C3 C 0 1 Y N N 5.224 15.502 11.852 -4.321 0.561 0.287 C5 M7N 3 M7N C4 C4 C 0 1 N N N 6.643 15.886 11.490 -5.470 1.491 0.579 C4 M7N 4 M7N C3 C5 C 0 1 N N N 6.430 17.316 7.966 -8.340 -0.872 0.018 C3 M7N 5 M7N C2 C6 C 0 1 N N N 5.995 16.915 9.365 -7.213 -0.178 0.784 C2 M7N 6 M7N C1 C7 C 0 1 N N N 7.130 14.613 9.425 -7.721 1.995 -0.157 C1 M7N 7 M7N C8 C8 C 0 1 Y N N 2.649 14.702 12.651 -2.216 -1.150 -0.250 C8 M7N 8 M7N C9 C9 C 0 1 N N N 1.224 14.313 12.960 -1.070 -2.083 -0.544 C9 M7N 9 M7N C10 C10 C 0 1 N N N -0.689 15.170 14.191 1.344 -2.149 -0.223 C10 M7N 10 M7N C11 C11 C 0 1 N N N -2.617 14.989 15.685 3.777 -2.294 0.053 C11 M7N 11 M7N N1 N1 N 0 1 N N N 0.643 14.965 14.124 0.180 -1.488 -0.067 N1 M7N 12 M7N C12 C12 C 0 1 N N N -2.860 14.753 17.181 4.761 -1.224 -0.431 C12 M7N 13 M7N C13 C13 C 0 1 N N N -0.781 16.476 16.263 2.450 -0.454 1.161 C13 M7N 14 M7N C14 C14 C 0 1 N N N -1.023 16.184 17.726 3.487 0.543 0.634 C14 M7N 15 M7N N2 N2 N 0 1 N N N -1.209 15.337 15.443 2.478 -1.652 0.309 N2 M7N 16 M7N C15 C15 C 0 1 Y N N -3.040 16.237 19.164 5.789 0.789 0.219 C15 M7N 17 M7N C16 C16 C 0 1 Y N N -4.571 15.744 20.772 6.907 2.738 0.716 C16 M7N 18 M7N N3 N3 N 0 1 N N N -2.444 15.921 17.964 4.794 -0.120 0.537 N3 M7N 19 M7N C17 C17 C 0 1 Y N N -4.296 16.918 21.430 7.720 2.541 -0.390 C17 M7N 20 M7N C18 C18 C 0 1 Y N N -3.343 17.724 20.860 7.511 1.416 -1.173 C18 M7N 21 M7N C19 C19 C 0 1 Y N N 3.402 13.926 11.784 -2.897 -1.247 0.949 C19 M7N 22 M7N C20 C20 C 0 1 Y N N 4.667 14.319 11.390 -3.948 -0.391 1.218 C20 M7N 23 M7N N4 N4 N 0 1 Y N N -3.965 15.370 19.636 5.963 1.854 0.988 N4 M7N 24 M7N O O1 O 0 1 N N N -1.401 15.183 13.194 1.371 -3.194 -0.845 O M7N 25 M7N N5 N5 N 0 1 Y N N -2.691 17.416 19.729 6.548 0.571 -0.845 N5 M7N 26 M7N N N6 N 0 1 N N N 6.917 15.974 10.039 -6.701 0.947 -0.010 N M7N 27 M7N C C21 C 0 1 N N N 6.120 14.206 8.355 -7.313 2.950 -1.280 C M7N 28 M7N H1 H1 H 0 1 N N N 2.654 16.491 13.825 -2.053 -0.119 -2.116 H1 M7N 29 M7N H2 H2 H 0 1 N N N 4.891 17.197 13.114 -3.931 1.401 -1.640 H2 M7N 30 M7N H3 H3 H 0 1 N N N 7.320 15.133 11.920 -5.595 1.587 1.657 H3 M7N 31 M7N H4 H4 H 0 1 N N N 6.855 16.868 11.937 -5.263 2.470 0.148 H4 M7N 32 M7N H5 H5 H 0 1 N N N 5.694 18.013 7.538 -9.146 -0.162 -0.167 H5 M7N 33 M7N H6 H6 H 0 1 N N N 7.414 17.806 8.014 -7.958 -1.243 -0.934 H6 M7N 34 M7N H7 H7 H 0 1 N N N 6.498 16.420 7.332 -8.719 -1.707 0.607 H7 M7N 35 M7N H8 H8 H 0 1 N N N 5.922 17.825 9.978 -7.595 0.193 1.735 H8 M7N 36 M7N H9 H9 H 0 1 N N N 5.006 16.439 9.296 -6.407 -0.888 0.969 H9 M7N 37 M7N H10 H10 H 0 1 N N N 7.087 13.867 10.232 -8.680 1.537 -0.400 H10 M7N 38 M7N H11 H11 H 0 1 N N N 8.130 14.601 8.968 -7.810 2.549 0.777 H11 M7N 39 M7N H12 H12 H 0 1 N N N 0.606 14.563 12.085 -1.237 -3.034 -0.037 H12 M7N 40 M7N H13 H13 H 0 1 N N N 1.197 13.226 13.129 -1.005 -2.252 -1.619 H13 M7N 41 M7N H14 H14 H 0 1 N N N -3.259 15.813 15.339 3.662 -3.060 -0.714 H14 M7N 42 M7N H15 H15 H 0 1 N N N -2.865 14.073 15.129 4.151 -2.748 0.970 H15 M7N 43 M7N H16 H16 H 0 1 N N N 1.232 15.262 14.876 0.170 -0.618 0.362 H16 M7N 44 M7N H17 H17 H 0 1 N N N -3.932 14.569 17.348 5.757 -1.660 -0.520 H17 M7N 45 M7N H18 H18 H 0 1 N N N -2.282 13.875 17.507 4.440 -0.847 -1.402 H18 M7N 46 M7N H19 H19 H 0 1 N N N 0.292 16.658 16.101 2.696 -0.729 2.187 H19 M7N 47 M7N H20 H20 H 0 1 N N N -1.353 17.369 15.971 1.459 -0.002 1.130 H20 M7N 48 M7N H21 H21 H 0 1 N N N -0.436 15.302 18.022 3.184 0.896 -0.352 H21 M7N 49 M7N H22 H22 H 0 1 N N N -0.709 17.051 18.326 3.558 1.390 1.317 H22 M7N 50 M7N H23 H23 H 0 1 N N N -5.317 15.086 21.193 7.044 3.604 1.346 H23 M7N 51 M7N H24 H24 H 0 1 N N N -4.801 17.191 22.344 8.498 3.247 -0.636 H24 M7N 52 M7N H25 H25 H 0 1 N N N -3.105 18.657 21.349 8.127 1.233 -2.042 H25 M7N 53 M7N H26 H26 H 0 1 N N N 2.993 12.999 11.410 -2.608 -1.993 1.675 H26 M7N 54 M7N H27 H27 H 0 1 N N N 5.230 13.695 10.712 -4.480 -0.467 2.155 H27 M7N 55 M7N H29 H29 H 0 1 N N N 6.369 13.203 7.978 -8.111 3.672 -1.451 H29 M7N 56 M7N H30 H30 H 0 1 N N N 5.110 14.194 8.790 -6.401 3.476 -0.997 H30 M7N 57 M7N H31 H31 H 0 1 N N N 6.154 14.928 7.526 -7.135 2.382 -2.194 H31 M7N 58 # # 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 M7N C3 C2 SING N N 1 M7N C C1 SING N N 2 M7N C2 N SING N N 3 M7N C1 N SING N N 4 M7N N C4 SING N N 5 M7N C20 C19 DOUB Y N 6 M7N C20 C5 SING Y N 7 M7N C4 C5 SING N N 8 M7N C19 C8 SING Y N 9 M7N C5 C6 DOUB Y N 10 M7N C8 C9 SING N N 11 M7N C8 C7 DOUB Y N 12 M7N C6 C7 SING Y N 13 M7N C9 N1 SING N N 14 M7N O C10 DOUB N N 15 M7N N1 C10 SING N N 16 M7N C10 N2 SING N N 17 M7N N2 C11 SING N N 18 M7N N2 C13 SING N N 19 M7N C11 C12 SING N N 20 M7N C13 C14 SING N N 21 M7N C12 N3 SING N N 22 M7N C14 N3 SING N N 23 M7N N3 C15 SING N N 24 M7N C15 N4 DOUB Y N 25 M7N C15 N5 SING Y N 26 M7N N4 C16 SING Y N 27 M7N N5 C18 DOUB Y N 28 M7N C16 C17 DOUB Y N 29 M7N C18 C17 SING Y N 30 M7N C7 H1 SING N N 31 M7N C6 H2 SING N N 32 M7N C4 H3 SING N N 33 M7N C4 H4 SING N N 34 M7N C3 H5 SING N N 35 M7N C3 H6 SING N N 36 M7N C3 H7 SING N N 37 M7N C2 H8 SING N N 38 M7N C2 H9 SING N N 39 M7N C1 H10 SING N N 40 M7N C1 H11 SING N N 41 M7N C9 H12 SING N N 42 M7N C9 H13 SING N N 43 M7N C11 H14 SING N N 44 M7N C11 H15 SING N N 45 M7N N1 H16 SING N N 46 M7N C12 H17 SING N N 47 M7N C12 H18 SING N N 48 M7N C13 H19 SING N N 49 M7N C13 H20 SING N N 50 M7N C14 H21 SING N N 51 M7N C14 H22 SING N N 52 M7N C16 H23 SING N N 53 M7N C17 H24 SING N N 54 M7N C18 H25 SING N N 55 M7N C19 H26 SING N N 56 M7N C20 H27 SING N N 57 M7N C H29 SING N N 58 M7N C H30 SING N N 59 M7N C H31 SING N N 60 # # 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 M7N InChI InChI 1.03 "InChI=1S/C21H30N6O/c1-3-25(4-2)17-19-8-6-18(7-9-19)16-24-21(28)27-14-12-26(13-15-27)20-22-10-5-11-23-20/h5-11H,3-4,12-17H2,1-2H3,(H,24,28)" M7N InChIKey InChI 1.03 BZUHDDVBSAICQG-UHFFFAOYSA-N M7N SMILES_CANONICAL CACTVS 3.385 "CCN(CC)Cc1ccc(CNC(=O)N2CCN(CC2)c3ncccn3)cc1" M7N SMILES CACTVS 3.385 "CCN(CC)Cc1ccc(CNC(=O)N2CCN(CC2)c3ncccn3)cc1" M7N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(CC)Cc1ccc(cc1)CNC(=O)N2CCN(CC2)c3ncccn3" M7N SMILES "OpenEye OEToolkits" 2.0.7 "CCN(CC)Cc1ccc(cc1)CNC(=O)N2CCN(CC2)c3ncccn3" # _pdbx_chem_comp_identifier.comp_id M7N _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}-[[4-(diethylaminomethyl)phenyl]methyl]-4-pyrimidin-2-yl-piperazine-1-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M7N "Create component" 2019-10-04 PDBE M7N "Initial release" 2019-11-06 RCSB ##