data_MM8 # _chem_comp.id MM8 _chem_comp.name "2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H26 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-18 _chem_comp.pdbx_modified_date 2019-10-25 _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 402.489 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MM8 _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 6T6D _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 MM8 C01 C1 C 0 1 N N N 50.480 3.743 44.837 5.936 1.571 -2.194 C01 MM8 1 MM8 C03 C2 C 0 1 Y N N 51.738 3.663 42.763 5.112 0.002 -0.613 C03 MM8 2 MM8 C04 C3 C 0 1 Y N N 52.886 3.299 43.486 3.988 0.801 -0.490 C04 MM8 3 MM8 C05 C4 C 0 1 Y N N 54.148 3.260 42.844 2.965 0.433 0.380 C05 MM8 4 MM8 C06 C5 C 0 1 Y N N 55.328 2.879 43.550 1.761 1.290 0.510 C06 MM8 5 MM8 C07 C6 C 0 1 Y N N 55.296 1.721 44.302 1.889 2.661 0.734 C07 MM8 6 MM8 C09 C7 C 0 1 Y N N 57.510 1.937 44.970 -0.398 2.945 0.762 C09 MM8 7 MM8 C10 C8 C 0 1 Y N N 57.654 3.099 44.252 -0.615 1.587 0.535 C10 MM8 8 MM8 C11 C9 C 0 1 Y N N 58.930 3.744 44.280 -1.996 1.053 0.438 C11 MM8 9 MM8 C12 C10 C 0 1 Y N N 59.523 4.145 43.073 -2.406 0.021 1.281 C12 MM8 10 MM8 C13 C11 C 0 1 Y N N 60.770 4.782 43.061 -3.689 -0.475 1.189 C13 MM8 11 MM8 C14 C12 C 0 1 Y N N 61.455 4.996 44.269 -4.574 0.054 0.256 C14 MM8 12 MM8 C16 C13 C 0 1 N N N 62.928 7.084 43.784 -6.634 0.247 -0.882 C16 MM8 13 MM8 C17 C14 C 0 1 N N N 64.368 7.416 43.377 -8.072 -0.278 -0.897 C17 MM8 14 MM8 C19 C15 C 0 1 N N N 65.204 5.799 44.895 -7.296 -2.425 -0.092 C19 MM8 15 MM8 C20 C16 C 0 1 N N N 63.779 5.433 45.328 -5.859 -1.900 -0.076 C20 MM8 16 MM8 C21 C17 C 0 1 Y N N 60.888 4.578 45.478 -4.167 1.082 -0.586 C21 MM8 17 MM8 C22 C18 C 0 1 Y N N 59.623 3.943 45.487 -2.887 1.585 -0.493 C22 MM8 18 MM8 C23 C19 C 0 1 Y N N 56.538 3.607 43.519 0.484 0.737 0.405 C23 MM8 19 MM8 C24 C20 C 0 1 N N N 56.637 4.891 42.717 0.297 -0.738 0.158 C24 MM8 20 MM8 C25 C21 C 0 1 Y N N 54.227 3.546 41.471 3.069 -0.740 1.128 C25 MM8 21 MM8 C26 C22 C 0 1 Y N N 53.083 3.913 40.749 4.183 -1.539 1.011 C26 MM8 22 MM8 C27 C23 C 0 1 Y N N 51.832 3.974 41.400 5.212 -1.180 0.137 C27 MM8 23 MM8 C28 C24 C 0 1 N N N 50.575 4.359 40.615 6.406 -2.035 0.010 C28 MM8 24 MM8 N08 N1 N 0 1 Y N N 56.354 1.271 44.984 0.825 3.428 0.850 N08 MM8 25 MM8 N15 N2 N 0 1 N N N 62.785 5.662 44.239 -5.872 -0.450 0.163 N15 MM8 26 MM8 N18 N3 N 0 1 N N N 65.301 7.136 44.407 -8.059 -1.728 -1.137 N18 MM8 27 MM8 N29 N4 N 0 1 N N N 49.272 4.006 41.128 6.506 -3.165 0.738 N29 MM8 28 MM8 O02 O1 O 0 1 N N N 50.445 3.724 43.409 6.110 0.358 -1.459 O02 MM8 29 MM8 O30 O2 O 0 1 N N N 50.666 4.929 39.591 7.301 -1.721 -0.751 O30 MM8 30 MM8 H012 H1 H 0 0 N N N 49.453 3.790 45.229 5.041 1.497 -2.812 H012 MM8 31 MM8 H013 H2 H 0 0 N N N 50.971 2.830 45.204 5.830 2.404 -1.500 H013 MM8 32 MM8 H011 H3 H 0 0 N N N 51.043 4.624 45.178 6.805 1.737 -2.832 H011 MM8 33 MM8 H041 H4 H 0 0 N N N 52.806 3.048 44.533 3.906 1.710 -1.068 H041 MM8 34 MM8 H071 H5 H 0 0 N N N 54.377 1.155 44.341 2.874 3.098 0.813 H071 MM8 35 MM8 H091 H6 H 0 0 N N N 58.348 1.555 45.534 -1.242 3.611 0.864 H091 MM8 36 MM8 H121 H7 H 0 0 N N N 59.011 3.960 42.141 -1.719 -0.390 2.005 H121 MM8 37 MM8 H131 H8 H 0 0 N N N 61.204 5.108 42.127 -4.007 -1.274 1.842 H131 MM8 38 MM8 H162 H9 H 0 0 N N N 62.629 7.751 44.606 -6.171 0.066 -1.852 H162 MM8 39 MM8 H161 H10 H 0 0 N N N 62.268 7.248 42.919 -6.640 1.317 -0.676 H161 MM8 40 MM8 H171 H11 H 0 0 N N N 64.631 6.819 42.491 -8.544 -0.073 0.063 H171 MM8 41 MM8 H172 H12 H 0 0 N N N 64.427 8.486 43.129 -8.631 0.216 -1.691 H172 MM8 42 MM8 H191 H13 H 0 0 N N N 65.519 5.109 44.098 -7.290 -3.495 -0.299 H191 MM8 43 MM8 H192 H14 H 0 0 N N N 65.874 5.690 45.760 -7.760 -2.245 0.878 H192 MM8 44 MM8 H201 H15 H 0 0 N N N 63.503 6.050 46.196 -5.299 -2.395 0.717 H201 MM8 45 MM8 H202 H16 H 0 0 N N N 63.756 4.370 45.611 -5.386 -2.106 -1.037 H202 MM8 46 MM8 H211 H17 H 0 0 N N N 61.416 4.740 46.406 -4.856 1.491 -1.310 H211 MM8 47 MM8 H221 H18 H 0 0 N N N 59.191 3.612 46.420 -2.572 2.388 -1.144 H221 MM8 48 MM8 H241 H19 H 0 0 N N N 56.359 5.744 43.354 0.267 -1.265 1.111 H241 MM8 49 MM8 H243 H20 H 0 0 N N N 57.669 5.021 42.360 -0.639 -0.900 -0.377 H243 MM8 50 MM8 H242 H21 H 0 0 N N N 55.955 4.839 41.856 1.127 -1.114 -0.440 H242 MM8 51 MM8 H251 H22 H 0 0 N N N 55.180 3.482 40.966 2.273 -1.022 1.802 H251 MM8 52 MM8 H261 H23 H 0 0 N N N 53.158 4.148 39.698 4.258 -2.448 1.589 H261 MM8 53 MM8 H181 H24 H 0 0 N N N 66.224 7.279 44.049 -8.997 -2.092 -1.204 H181 MM8 54 MM8 H291 H26 H 0 0 N N N 48.450 4.246 40.612 5.792 -3.415 1.345 H291 MM8 55 MM8 H292 H27 H 0 0 N N N 49.192 3.521 41.999 7.292 -3.728 0.655 H292 MM8 56 # # 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 MM8 O30 C28 DOUB N N 1 MM8 C28 N29 SING N N 2 MM8 C28 C27 SING N N 3 MM8 C26 C27 DOUB Y N 4 MM8 C26 C25 SING Y N 5 MM8 C27 C03 SING Y N 6 MM8 C25 C05 DOUB Y N 7 MM8 C24 C23 SING N N 8 MM8 C03 O02 SING N N 9 MM8 C03 C04 DOUB Y N 10 MM8 C05 C04 SING Y N 11 MM8 C05 C06 SING N N 12 MM8 C13 C12 DOUB Y N 13 MM8 C13 C14 SING Y N 14 MM8 C12 C11 SING Y N 15 MM8 C17 C16 SING N N 16 MM8 C17 N18 SING N N 17 MM8 O02 C01 SING N N 18 MM8 C23 C06 DOUB Y N 19 MM8 C23 C10 SING Y N 20 MM8 C06 C07 SING Y N 21 MM8 C16 N15 SING N N 22 MM8 N15 C14 SING N N 23 MM8 N15 C20 SING N N 24 MM8 C10 C11 SING N N 25 MM8 C10 C09 DOUB Y N 26 MM8 C14 C21 DOUB Y N 27 MM8 C11 C22 DOUB Y N 28 MM8 C07 N08 DOUB Y N 29 MM8 N18 C19 SING N N 30 MM8 C19 C20 SING N N 31 MM8 C09 N08 SING Y N 32 MM8 C21 C22 SING Y N 33 MM8 C01 H012 SING N N 34 MM8 C01 H013 SING N N 35 MM8 C01 H011 SING N N 36 MM8 C04 H041 SING N N 37 MM8 C07 H071 SING N N 38 MM8 C09 H091 SING N N 39 MM8 C12 H121 SING N N 40 MM8 C13 H131 SING N N 41 MM8 C16 H162 SING N N 42 MM8 C16 H161 SING N N 43 MM8 C17 H171 SING N N 44 MM8 C17 H172 SING N N 45 MM8 C19 H191 SING N N 46 MM8 C19 H192 SING N N 47 MM8 C20 H201 SING N N 48 MM8 C20 H202 SING N N 49 MM8 C21 H211 SING N N 50 MM8 C22 H221 SING N N 51 MM8 C24 H241 SING N N 52 MM8 C24 H243 SING N N 53 MM8 C24 H242 SING N N 54 MM8 C25 H251 SING N N 55 MM8 C26 H261 SING N N 56 MM8 N18 H181 SING N N 57 MM8 N29 H291 SING N N 58 MM8 N29 H292 SING N N 59 # # 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 MM8 InChI InChI 1.03 "InChI=1S/C24H26N4O2/c1-16-21(17-3-6-19(7-4-17)28-11-9-26-10-12-28)14-27-15-22(16)18-5-8-20(24(25)29)23(13-18)30-2/h3-8,13-15,26H,9-12H2,1-2H3,(H2,25,29)" MM8 InChIKey InChI 1.03 GFEAXKZXFORDDU-UHFFFAOYSA-N MM8 SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1C(N)=O)c2cncc(c2C)c3ccc(cc3)N4CCNCC4" MM8 SMILES CACTVS 3.385 "COc1cc(ccc1C(N)=O)c2cncc(c2C)c3ccc(cc3)N4CCNCC4" MM8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cncc1c2ccc(c(c2)OC)C(=O)N)c3ccc(cc3)N4CCNCC4" MM8 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(cncc1c2ccc(c(c2)OC)C(=O)N)c3ccc(cc3)N4CCNCC4" # _pdbx_chem_comp_identifier.comp_id MM8 _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 "2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-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 MM8 "Create component" 2019-10-18 PDBE MM8 "Initial release" 2019-10-30 RCSB ##