data_M7W # _chem_comp.id M7W _chem_comp.name "4-(4-ethanoylphenyl)-~{N}-[(6-methoxypyridin-3-yl)methyl]piperazine-1-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 N4 O3" _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 368.430 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M7W _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 6T1I _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 M7W C2 C1 C 0 1 Y N N 4.401 14.609 11.662 -6.356 0.322 0.980 C2 M7W 1 M7W C4 C2 C 0 1 Y N N 2.241 14.811 12.671 -4.625 -0.527 -0.419 C4 M7W 2 M7W C5 C3 C 0 1 N N N 0.800 14.382 12.784 -3.659 -1.616 -0.808 C5 M7W 3 M7W C6 C4 C 0 1 N N N -1.177 14.950 14.026 -1.378 -2.289 -0.278 C6 M7W 4 M7W O2 O1 O 0 1 N N N -5.757 15.713 23.508 7.050 3.084 -0.387 O2 M7W 5 M7W C1 C5 C 0 1 Y N N 4.761 15.756 12.333 -6.342 1.486 0.221 C1 M7W 6 M7W C3 C6 C 0 1 Y N N 3.119 14.144 11.847 -5.484 -0.703 0.657 C3 M7W 7 M7W O1 O2 O 0 1 N N N -1.872 14.879 13.020 -1.535 -3.273 -0.975 O1 M7W 8 M7W C13 C7 C 0 1 N N N -4.787 16.356 23.117 7.090 1.874 -0.302 C13 M7W 9 M7W C14 C8 C 0 1 N N N -4.040 17.245 24.063 8.403 1.151 -0.458 C14 M7W 10 M7W C12 C9 C 0 1 Y N N -4.387 16.312 21.678 5.859 1.116 -0.048 C12 M7W 11 M7W C11 C10 C 0 1 Y N N -3.428 17.185 21.178 4.638 1.787 0.097 C11 M7W 12 M7W C10 C11 C 0 1 Y N N -2.980 17.075 19.877 3.496 1.078 0.333 C10 M7W 13 M7W C16 C12 C 0 1 Y N N -4.893 15.325 20.836 5.902 -0.281 0.045 C16 M7W 14 M7W C15 C13 C 0 1 Y N N -4.426 15.190 19.540 4.755 -0.983 0.281 C15 M7W 15 M7W C9 C14 C 0 1 Y N N -3.456 16.062 19.041 3.543 -0.311 0.430 C9 M7W 16 M7W N2 N1 N 0 1 N N N -2.972 15.929 17.746 2.379 -1.029 0.671 N2 M7W 17 M7W C8 C15 C 0 1 N N N -1.611 16.375 17.423 1.223 -0.131 0.795 C8 M7W 18 M7W C7 C16 C 0 1 N N N -0.929 15.405 16.467 -0.002 -0.938 1.237 C7 M7W 19 M7W C18 C17 C 0 1 N N N -3.488 14.897 16.844 2.158 -2.040 -0.372 C18 M7W 20 M7W C17 C18 C 0 1 N N N -3.164 15.240 15.418 0.972 -2.926 0.023 C17 M7W 21 M7W N1 N2 N 0 1 N N N -1.707 15.276 15.227 -0.184 -2.060 0.304 N1 M7W 22 M7W N N3 N 0 1 N N N 0.161 14.742 14.036 -2.397 -1.429 -0.087 N M7W 23 M7W C19 C19 C 0 1 Y N N 2.719 15.937 13.316 -4.666 0.656 -1.129 C19 M7W 24 M7W N3 N4 N 0 1 Y N N 3.962 16.421 13.159 -5.508 1.616 -0.797 N3 M7W 25 M7W O O3 O 0 1 N N N 6.003 16.211 12.081 -7.192 2.498 0.528 O M7W 26 M7W C C20 C 0 1 N N N 6.429 17.382 12.765 -7.129 3.668 -0.290 C M7W 27 M7W H1 H1 H 0 1 N N N 5.097 14.095 11.016 -7.035 0.221 1.814 H1 M7W 28 M7W H2 H2 H 0 1 N N N 0.237 14.851 11.964 -4.083 -2.587 -0.551 H2 M7W 29 M7W H3 H3 H 0 1 N N N 0.758 13.288 12.679 -3.474 -1.572 -1.881 H3 M7W 30 M7W H4 H4 H 0 1 N N N 2.798 13.246 11.340 -5.473 -1.619 1.230 H4 M7W 31 M7W H5 H5 H 0 1 N N N -4.504 17.193 25.059 9.197 1.874 -0.640 H5 M7W 32 M7W H6 H6 H 0 1 N N N -2.993 16.913 24.128 8.620 0.593 0.453 H6 M7W 33 M7W H7 H7 H 0 1 N N N -4.074 18.281 23.696 8.339 0.461 -1.300 H7 M7W 34 M7W H8 H8 H 0 1 N N N -3.028 17.960 21.816 4.601 2.864 0.023 H8 M7W 35 M7W H9 H9 H 0 1 N N N -2.253 17.780 19.501 2.554 1.594 0.446 H9 M7W 36 M7W H10 H10 H 0 1 N N N -5.660 14.656 21.199 6.840 -0.803 -0.071 H10 M7W 37 M7W H11 H11 H 0 1 N N N -4.815 14.404 18.910 4.786 -2.060 0.353 H11 M7W 38 M7W H12 H12 H 0 1 N N N -1.024 16.438 18.351 1.438 0.639 1.536 H12 M7W 39 M7W H13 H13 H 0 1 N N N -1.660 17.368 16.953 1.022 0.338 -0.168 H13 M7W 40 M7W H14 H14 H 0 1 N N N -0.847 14.419 16.948 0.157 -1.322 2.245 H14 M7W 41 M7W H15 H15 H 0 1 N N N 0.077 15.780 16.227 -0.886 -0.300 1.224 H15 M7W 42 M7W H16 H16 H 0 1 N N N -4.579 14.826 16.961 1.944 -1.545 -1.319 H16 M7W 43 M7W H17 H17 H 0 1 N N N -3.028 13.930 17.098 3.052 -2.655 -0.477 H17 M7W 44 M7W H18 H18 H 0 1 N N N -3.587 16.226 15.175 0.731 -3.602 -0.797 H18 M7W 45 M7W H19 H19 H 0 1 N N N -3.600 14.480 14.753 1.225 -3.503 0.912 H19 M7W 46 M7W H20 H20 H 0 1 N N N 0.691 14.834 14.879 -2.295 -0.685 0.527 H20 M7W 47 M7W H21 H21 H 0 1 N N N 2.052 16.459 13.987 -4.000 0.798 -1.967 H21 M7W 48 M7W H22 H22 H 0 1 N N N 7.456 17.632 12.461 -7.858 4.397 0.062 H22 M7W 49 M7W H23 H23 H 0 1 N N N 5.759 18.217 12.514 -6.129 4.098 -0.233 H23 M7W 50 M7W H24 H24 H 0 1 N N N 6.401 17.203 13.850 -7.351 3.401 -1.324 H24 M7W 51 # # 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 M7W C2 C3 DOUB Y N 1 M7W C2 C1 SING Y N 2 M7W C3 C4 SING Y N 3 M7W O C1 SING N N 4 M7W O C SING N N 5 M7W C1 N3 DOUB Y N 6 M7W C4 C5 SING N N 7 M7W C4 C19 DOUB Y N 8 M7W C5 N SING N N 9 M7W O1 C6 DOUB N N 10 M7W N3 C19 SING Y N 11 M7W C6 N SING N N 12 M7W C6 N1 SING N N 13 M7W N1 C17 SING N N 14 M7W N1 C7 SING N N 15 M7W C17 C18 SING N N 16 M7W C7 C8 SING N N 17 M7W C18 N2 SING N N 18 M7W C8 N2 SING N N 19 M7W N2 C9 SING N N 20 M7W C9 C15 DOUB Y N 21 M7W C9 C10 SING Y N 22 M7W C15 C16 SING Y N 23 M7W C10 C11 DOUB Y N 24 M7W C16 C12 DOUB Y N 25 M7W C11 C12 SING Y N 26 M7W C12 C13 SING N N 27 M7W C13 O2 DOUB N N 28 M7W C13 C14 SING N N 29 M7W C2 H1 SING N N 30 M7W C5 H2 SING N N 31 M7W C5 H3 SING N N 32 M7W C3 H4 SING N N 33 M7W C14 H5 SING N N 34 M7W C14 H6 SING N N 35 M7W C14 H7 SING N N 36 M7W C11 H8 SING N N 37 M7W C10 H9 SING N N 38 M7W C16 H10 SING N N 39 M7W C15 H11 SING N N 40 M7W C8 H12 SING N N 41 M7W C8 H13 SING N N 42 M7W C7 H14 SING N N 43 M7W C7 H15 SING N N 44 M7W C18 H16 SING N N 45 M7W C18 H17 SING N N 46 M7W C17 H18 SING N N 47 M7W C17 H19 SING N N 48 M7W N H20 SING N N 49 M7W C19 H21 SING N N 50 M7W C H22 SING N N 51 M7W C H23 SING N N 52 M7W C H24 SING N N 53 # # 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 M7W InChI InChI 1.03 "InChI=1S/C20H24N4O3/c1-15(25)17-4-6-18(7-5-17)23-9-11-24(12-10-23)20(26)22-14-16-3-8-19(27-2)21-13-16/h3-8,13H,9-12,14H2,1-2H3,(H,22,26)" M7W InChIKey InChI 1.03 IWZIKMPFQUSSMX-UHFFFAOYSA-N M7W SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CNC(=O)N2CCN(CC2)c3ccc(cc3)C(C)=O)cn1" M7W SMILES CACTVS 3.385 "COc1ccc(CNC(=O)N2CCN(CC2)c3ccc(cc3)C(C)=O)cn1" M7W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)NCc3ccc(nc3)OC" M7W SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)NCc3ccc(nc3)OC" # _pdbx_chem_comp_identifier.comp_id M7W _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-(4-ethanoylphenyl)-~{N}-[(6-methoxypyridin-3-yl)methyl]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 M7W "Create component" 2019-10-04 PDBE M7W "Initial release" 2019-11-06 RCSB ##