data_5MO # _chem_comp.id 5MO _chem_comp.name "N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H29 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-22 _chem_comp.pdbx_modified_date 2016-02-12 _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 427.538 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 5EAP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 5MO C4 C1 C 0 1 N N N 20.361 3.429 20.573 3.648 -3.523 1.290 C4 5MO 1 5MO C5 C2 C 0 1 Y N N 18.738 1.959 23.645 0.657 -1.799 -0.042 C5 5MO 2 5MO C6 C3 C 0 1 Y N N 18.152 3.040 24.328 0.488 -0.417 -0.144 C6 5MO 3 5MO N1 N1 N 0 1 N N N 19.169 2.131 22.292 1.944 -2.345 -0.014 N1 5MO 4 5MO C7 C4 C 0 1 N N N 18.612 5.469 24.039 1.515 1.707 0.170 C7 5MO 5 5MO C8 C5 C 0 1 Y N N 18.071 6.668 23.330 2.657 2.625 -0.029 C8 5MO 6 5MO N2 N2 N 0 1 N N N 18.167 4.267 23.635 1.607 0.422 -0.226 N2 5MO 7 5MO C9 C6 C 0 1 Y N N 18.956 7.701 23.019 3.832 2.163 -0.626 C9 5MO 8 5MO C10 C7 C 0 1 Y N N 18.489 8.856 22.413 4.894 3.024 -0.808 C10 5MO 9 5MO C11 C8 C 0 1 Y N N 17.145 8.976 22.098 4.797 4.343 -0.401 C11 5MO 10 5MO C12 C9 C 0 1 Y N N 16.243 7.954 22.388 3.636 4.807 0.191 C12 5MO 11 5MO C13 C10 C 0 1 N N N 14.778 8.101 22.069 3.539 6.245 0.631 C13 5MO 12 5MO C14 C11 C 0 1 Y N N 16.726 6.802 23.000 2.564 3.958 0.374 C14 5MO 13 5MO C15 C12 C 0 1 Y N N 17.878 2.903 25.690 -0.786 0.123 -0.166 C15 5MO 14 5MO O O1 O 0 1 N N N 19.551 5.572 24.814 0.494 2.112 0.690 O 5MO 15 5MO C16 C13 C 0 1 Y N N 18.126 1.711 26.371 -1.897 -0.715 -0.085 C16 5MO 16 5MO C17 C14 C 0 1 Y N N 18.685 0.652 25.662 -1.723 -2.094 0.017 C17 5MO 17 5MO C18 C15 C 0 1 Y N N 18.991 0.766 24.319 -0.451 -2.631 0.038 C18 5MO 18 5MO C2 C16 C 0 1 N N N 19.411 0.908 21.511 2.145 -3.275 -1.135 C2 5MO 19 5MO C1 C17 C 0 1 N N N 19.585 1.241 20.036 3.587 -3.789 -1.115 C1 5MO 20 5MO C3 C18 C 0 1 N N N 20.210 3.143 22.065 2.207 -3.009 1.270 C3 5MO 21 5MO N N3 N 0 1 N N N 20.665 2.202 19.842 3.850 -4.452 0.170 N 5MO 22 5MO C C19 C 0 1 N N N 20.857 2.486 18.403 5.202 -5.026 0.199 C 5MO 23 5MO C19 C20 C 0 1 Y N N 17.782 1.575 27.814 -3.264 -0.139 -0.107 C19 5MO 24 5MO C26 C21 C 0 1 Y N N 18.272 0.503 28.575 -3.444 1.239 -0.214 C26 5MO 25 5MO C25 C22 C 0 1 Y N N 17.934 0.348 29.916 -4.713 1.772 -0.238 C25 5MO 26 5MO C22 C23 C 0 1 Y N N 17.099 1.289 30.501 -5.829 0.941 -0.154 C22 5MO 27 5MO O1 O2 O 0 1 N N N 16.705 1.302 31.824 -7.154 1.258 -0.170 O1 5MO 28 5MO C23 C24 C 0 1 N N N 15.836 2.453 32.016 -7.911 0.161 0.366 C23 5MO 29 5MO C24 C25 C 0 1 N N N 15.714 3.187 30.680 -7.020 -1.062 0.042 C24 5MO 30 5MO C21 C26 C 0 1 Y N N 16.596 2.356 29.783 -5.643 -0.431 -0.043 C21 5MO 31 5MO C20 C27 C 0 1 Y N N 16.939 2.502 28.439 -4.379 -0.974 -0.027 C20 5MO 32 5MO H1 H1 H 0 1 N N N 21.178 4.150 20.424 4.335 -2.682 1.194 H1 5MO 33 5MO H2 H2 H 0 1 N N N 19.422 3.855 20.190 3.837 -4.040 2.231 H2 5MO 34 5MO H3 H3 H 0 1 N N N 17.792 4.239 22.708 2.447 0.078 -0.566 H3 5MO 35 5MO H4 H4 H 0 1 N N N 20.006 7.600 23.251 3.909 1.134 -0.943 H4 5MO 36 5MO H5 H5 H 0 1 N N N 19.172 9.662 22.186 5.803 2.668 -1.270 H5 5MO 37 5MO H6 H6 H 0 1 N N N 16.790 9.877 21.620 5.633 5.012 -0.541 H6 5MO 38 5MO H7 H7 H 0 1 N N N 14.582 7.718 21.057 3.148 6.850 -0.187 H7 5MO 39 5MO H8 H8 H 0 1 N N N 14.185 7.529 22.798 2.871 6.318 1.489 H8 5MO 40 5MO H9 H9 H 0 1 N N N 14.497 9.163 22.120 4.529 6.607 0.910 H9 5MO 41 5MO H10 H10 H 0 1 N N N 16.043 5.995 23.223 1.658 4.321 0.836 H10 5MO 42 5MO H11 H11 H 0 1 N N N 17.463 3.741 26.230 -0.919 1.192 -0.244 H11 5MO 43 5MO H12 H12 H 0 1 N N N 18.884 -0.279 26.172 -2.583 -2.743 0.079 H12 5MO 44 5MO H13 H13 H 0 1 N N N 19.426 -0.070 23.792 -0.319 -3.699 0.117 H13 5MO 45 5MO H14 H14 H 0 1 N N N 18.555 0.228 21.630 1.458 -4.115 -1.038 H14 5MO 46 5MO H15 H15 H 0 1 N N N 20.323 0.417 21.881 1.957 -2.757 -2.075 H15 5MO 47 5MO H16 H16 H 0 1 N N N 18.648 1.670 19.651 3.731 -4.500 -1.928 H16 5MO 48 5MO H17 H17 H 0 1 N N N 19.820 0.319 19.484 4.273 -2.951 -1.239 H17 5MO 49 5MO H18 H18 H 0 1 N N N 21.167 2.773 22.461 1.520 -3.847 1.394 H18 5MO 50 5MO H19 H19 H 0 1 N N N 19.932 4.071 22.585 2.063 -2.297 2.083 H19 5MO 51 5MO H21 H21 H 0 1 N N N 21.674 3.211 18.278 5.936 -4.233 0.058 H21 5MO 52 5MO H22 H22 H 0 1 N N N 21.110 1.554 17.876 5.370 -5.511 1.160 H22 5MO 53 5MO H23 H23 H 0 1 N N N 19.929 2.903 17.985 5.302 -5.760 -0.601 H23 5MO 54 5MO H24 H24 H 0 1 N N N 18.927 -0.219 28.109 -2.585 1.890 -0.279 H24 5MO 55 5MO H25 H25 H 0 1 N N N 18.313 -0.486 30.488 -4.845 2.841 -0.323 H25 5MO 56 5MO H26 H26 H 0 1 N N N 16.269 3.125 32.772 -8.039 0.270 1.443 H26 5MO 57 5MO H27 H27 H 0 1 N N N 16.083 4.220 30.757 -7.062 -1.798 0.845 H27 5MO 58 5MO H28 H28 H 0 1 N N N 16.551 3.338 27.875 -4.250 -2.043 0.051 H28 5MO 59 5MO H20 H20 H 0 1 N N N 14.843 2.118 32.349 -8.878 0.079 -0.130 H20 5MO 60 5MO H29 H29 H 0 1 N N N 14.674 3.195 30.322 -7.303 -1.509 -0.910 H29 5MO 61 # 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 5MO C N SING N N 1 5MO N C1 SING N N 2 5MO N C4 SING N N 3 5MO C1 C2 SING N N 4 5MO C4 C3 SING N N 5 5MO C2 N1 SING N N 6 5MO C3 N1 SING N N 7 5MO C13 C12 SING N N 8 5MO C11 C12 DOUB Y N 9 5MO C11 C10 SING Y N 10 5MO N1 C5 SING N N 11 5MO C12 C14 SING Y N 12 5MO C10 C9 DOUB Y N 13 5MO C14 C8 DOUB Y N 14 5MO C9 C8 SING Y N 15 5MO C8 C7 SING N N 16 5MO N2 C7 SING N N 17 5MO N2 C6 SING N N 18 5MO C5 C18 DOUB Y N 19 5MO C5 C6 SING Y N 20 5MO C7 O DOUB N N 21 5MO C18 C17 SING Y N 22 5MO C6 C15 DOUB Y N 23 5MO C17 C16 DOUB Y N 24 5MO C15 C16 SING Y N 25 5MO C16 C19 SING N N 26 5MO C19 C20 DOUB Y N 27 5MO C19 C26 SING Y N 28 5MO C20 C21 SING Y N 29 5MO C26 C25 DOUB Y N 30 5MO C21 C22 DOUB Y N 31 5MO C21 C24 SING N N 32 5MO C25 C22 SING Y N 33 5MO C22 O1 SING N N 34 5MO C24 C23 SING N N 35 5MO O1 C23 SING N N 36 5MO C4 H1 SING N N 37 5MO C4 H2 SING N N 38 5MO N2 H3 SING N N 39 5MO C9 H4 SING N N 40 5MO C10 H5 SING N N 41 5MO C11 H6 SING N N 42 5MO C13 H7 SING N N 43 5MO C13 H8 SING N N 44 5MO C13 H9 SING N N 45 5MO C14 H10 SING N N 46 5MO C15 H11 SING N N 47 5MO C17 H12 SING N N 48 5MO C18 H13 SING N N 49 5MO C2 H14 SING N N 50 5MO C2 H15 SING N N 51 5MO C1 H16 SING N N 52 5MO C1 H17 SING N N 53 5MO C3 H18 SING N N 54 5MO C3 H19 SING N N 55 5MO C H21 SING N N 56 5MO C H22 SING N N 57 5MO C H23 SING N N 58 5MO C26 H24 SING N N 59 5MO C25 H25 SING N N 60 5MO C23 H26 SING N N 61 5MO C24 H27 SING N N 62 5MO C20 H28 SING N N 63 5MO C23 H20 SING N N 64 5MO C24 H29 SING N N 65 # 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 5MO SMILES ACDLabs 12.01 "C5CN(c1ccc(cc1NC(=O)c2cccc(c2)C)c3cc4c(cc3)OCC4)CCN5C" 5MO InChI InChI 1.03 "InChI=1S/C27H29N3O2/c1-19-4-3-5-23(16-19)27(31)28-24-18-21(20-7-9-26-22(17-20)10-15-32-26)6-8-25(24)30-13-11-29(2)12-14-30/h3-9,16-18H,10-15H2,1-2H3,(H,28,31)" 5MO InChIKey InChI 1.03 WRSHTQDXMYHGIL-UHFFFAOYSA-N 5MO SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4ccc5OCCc5c4" 5MO SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4ccc5OCCc5c4" 5MO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4ccc5c(c4)CCO5" 5MO SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4ccc5c(c4)CCO5" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 5MO "SYSTEMATIC NAME" ACDLabs 12.01 "N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide" 5MO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methyl-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 5MO "Create component" 2015-10-22 RCSB 5MO "Initial release" 2015-11-04 RCSB 5MO "Other modification" 2016-02-12 RCSB #