data_N17 # _chem_comp.id N17 _chem_comp.name "3-(4-methyl-1H-imidazol-1-yl)-N-[4-(pyridin-4-yloxy)phenyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H18 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-13 _chem_comp.pdbx_modified_date 2016-07-01 _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 370.404 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N17 _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 4MP5 _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 N17 O1 O1 O 0 1 N N N -13.185 12.420 -26.447 0.742 -0.983 -0.037 O1 N17 1 N17 C9 C9 C 0 1 N N N -14.020 11.551 -26.268 0.876 0.225 -0.076 C9 N17 2 N17 C8 C8 C 0 1 Y N N -14.825 11.614 -24.998 2.230 0.819 -0.051 C8 N17 3 N17 C7 C7 C 0 1 Y N N -15.188 12.853 -24.489 2.387 2.205 -0.096 C7 N17 4 N17 C6 C6 C 0 1 Y N N -15.932 12.933 -23.318 3.651 2.758 -0.072 C6 N17 5 N17 C5 C5 C 0 1 Y N N -16.307 11.774 -22.655 4.765 1.942 -0.004 C5 N17 6 N17 C21 C21 C 0 1 Y N N -15.228 10.465 -24.324 3.354 -0.003 0.024 C21 N17 7 N17 C4 C4 C 0 1 Y N N -15.975 10.502 -23.132 4.619 0.561 0.041 C4 N17 8 N17 N1 N1 N 0 1 Y N N -16.337 9.374 -22.508 5.753 -0.262 0.116 N1 N17 9 N17 C3 C3 C 0 1 Y N N -15.982 8.188 -22.999 7.060 0.152 0.147 C3 N17 10 N17 C22 C22 C 0 1 Y N N -17.059 9.339 -21.378 5.763 -1.618 0.177 C22 N17 11 N17 N4 N4 N 0 1 Y N N -17.184 8.012 -21.090 7.003 -2.022 0.237 N4 N17 12 N17 C2 C2 C 0 1 Y N N -16.543 7.336 -22.066 7.819 -0.958 0.221 C2 N17 13 N17 C1 C1 C 0 1 N N N -16.309 5.877 -22.348 9.324 -0.997 0.277 C1 N17 14 N17 N2 N2 N 0 1 N N N -14.255 10.583 -27.155 -0.208 1.021 -0.148 N2 N17 15 N17 C10 C10 C 0 1 Y N N -13.569 10.396 -28.319 -1.478 0.460 -0.328 C10 N17 16 N17 C20 C20 C 0 1 Y N N -12.212 10.688 -28.452 -1.754 -0.808 0.166 C20 N17 17 N17 C19 C19 C 0 1 Y N N -11.536 10.477 -29.652 -3.007 -1.360 -0.012 C19 N17 18 N17 C13 C13 C 0 1 Y N N -12.217 9.942 -30.736 -3.990 -0.649 -0.685 C13 N17 19 N17 C12 C12 C 0 1 Y N N -13.559 9.611 -30.611 -3.715 0.618 -1.180 C12 N17 20 N17 C11 C11 C 0 1 Y N N -14.229 9.838 -29.410 -2.464 1.174 -0.998 C11 N17 21 N17 O2 O2 O 0 1 N N N -11.570 9.697 -31.912 -5.222 -1.196 -0.865 O2 N17 22 N17 C14 C14 C 0 1 Y N N -11.121 10.676 -32.748 -6.264 -0.658 -0.181 C14 N17 23 N17 C18 C18 C 0 1 Y N N -11.705 11.942 -32.751 -7.569 -1.085 -0.416 C18 N17 24 N17 C17 C17 C 0 1 Y N N -11.210 12.907 -33.614 -8.600 -0.513 0.299 C17 N17 25 N17 N3 N3 N 0 1 Y N N -10.196 12.614 -34.447 -8.363 0.425 1.196 N3 N17 26 N17 C16 C16 C 0 1 Y N N -9.622 11.404 -34.467 -7.141 0.856 1.447 C16 N17 27 N17 C15 C15 C 0 1 Y N N -10.066 10.396 -33.611 -6.055 0.331 0.777 C15 N17 28 N17 H1 H1 H 0 1 N N N -14.892 13.755 -25.003 1.519 2.846 -0.149 H1 N17 29 N17 H2 H2 H 0 1 N N N -16.218 13.897 -22.924 3.771 3.830 -0.106 H2 N17 30 N17 H3 H3 H 0 1 N N N -16.874 11.857 -21.740 5.752 2.380 0.014 H3 N17 31 N17 H4 H4 H 0 1 N N N -14.956 9.503 -24.733 3.239 -1.076 0.063 H4 N17 32 N17 H5 H5 H 0 1 N N N -15.411 7.955 -23.886 7.412 1.173 0.118 H5 N17 33 N17 H6 H6 H 0 1 N N N -17.453 10.176 -20.820 4.892 -2.256 0.176 H6 N17 34 N17 H7 H7 H 0 1 N N N -16.781 5.271 -21.561 9.649 -0.964 1.317 H7 N17 35 N17 H8 H8 H 0 1 N N N -16.747 5.617 -23.323 9.681 -1.916 -0.187 H8 N17 36 N17 H9 H9 H 0 1 N N N -15.228 5.676 -22.366 9.730 -0.138 -0.258 H9 N17 37 N17 H10 H10 H 0 1 N N N -14.995 9.942 -26.950 -0.109 1.984 -0.074 H10 N17 38 N17 H11 H11 H 0 1 N N N -11.673 11.087 -27.606 -0.989 -1.362 0.690 H11 N17 39 N17 H12 H12 H 0 1 N N N -10.489 10.728 -29.738 -3.222 -2.346 0.373 H12 N17 40 N17 H13 H13 H 0 1 N N N -14.086 9.176 -31.447 -4.480 1.171 -1.704 H13 N17 41 N17 H14 H14 H 0 1 N N N -15.274 9.578 -29.325 -2.250 2.160 -1.382 H14 N17 42 N17 H15 H15 H 0 1 N N N -12.530 12.167 -32.091 -7.770 -1.852 -1.149 H15 N17 43 N17 H16 H16 H 0 1 N N N -11.640 13.898 -33.617 -9.615 -0.838 0.123 H16 N17 44 N17 H17 H17 H 0 1 N N N -8.810 11.207 -35.151 -6.988 1.626 2.189 H17 N17 45 N17 H18 H18 H 0 1 N N N -9.602 9.421 -33.618 -5.057 0.688 0.987 H18 N17 46 # 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 N17 C16 N3 DOUB Y N 1 N17 C16 C15 SING Y N 2 N17 N3 C17 SING Y N 3 N17 C17 C18 DOUB Y N 4 N17 C15 C14 DOUB Y N 5 N17 C18 C14 SING Y N 6 N17 C14 O2 SING N N 7 N17 O2 C13 SING N N 8 N17 C13 C12 DOUB Y N 9 N17 C13 C19 SING Y N 10 N17 C12 C11 SING Y N 11 N17 C19 C20 DOUB Y N 12 N17 C11 C10 DOUB Y N 13 N17 C20 C10 SING Y N 14 N17 C10 N2 SING N N 15 N17 N2 C9 SING N N 16 N17 O1 C9 DOUB N N 17 N17 C9 C8 SING N N 18 N17 C8 C7 DOUB Y N 19 N17 C8 C21 SING Y N 20 N17 C7 C6 SING Y N 21 N17 C21 C4 DOUB Y N 22 N17 C6 C5 DOUB Y N 23 N17 C4 C5 SING Y N 24 N17 C4 N1 SING N N 25 N17 C3 N1 SING Y N 26 N17 C3 C2 DOUB Y N 27 N17 N1 C22 SING Y N 28 N17 C1 C2 SING N N 29 N17 C2 N4 SING Y N 30 N17 C22 N4 DOUB Y N 31 N17 C7 H1 SING N N 32 N17 C6 H2 SING N N 33 N17 C5 H3 SING N N 34 N17 C21 H4 SING N N 35 N17 C3 H5 SING N N 36 N17 C22 H6 SING N N 37 N17 C1 H7 SING N N 38 N17 C1 H8 SING N N 39 N17 C1 H9 SING N N 40 N17 N2 H10 SING N N 41 N17 C20 H11 SING N N 42 N17 C19 H12 SING N N 43 N17 C12 H13 SING N N 44 N17 C11 H14 SING N N 45 N17 C18 H15 SING N N 46 N17 C17 H16 SING N N 47 N17 C16 H17 SING N N 48 N17 C15 H18 SING N N 49 # 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 N17 SMILES ACDLabs 12.01 "O=C(Nc2ccc(Oc1ccncc1)cc2)c3cccc(c3)n4cc(nc4)C" N17 InChI InChI 1.03 "InChI=1S/C22H18N4O2/c1-16-14-26(15-24-16)19-4-2-3-17(13-19)22(27)25-18-5-7-20(8-6-18)28-21-9-11-23-12-10-21/h2-15H,1H3,(H,25,27)" N17 InChIKey InChI 1.03 TXKSFDQJSFSHRB-UHFFFAOYSA-N N17 SMILES_CANONICAL CACTVS 3.385 "Cc1cn(cn1)c2cccc(c2)C(=O)Nc3ccc(Oc4ccncc4)cc3" N17 SMILES CACTVS 3.385 "Cc1cn(cn1)c2cccc(c2)C(=O)Nc3ccc(Oc4ccncc4)cc3" N17 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cn(cn1)c2cccc(c2)C(=O)Nc3ccc(cc3)Oc4ccncc4" N17 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cn(cn1)c2cccc(c2)C(=O)Nc3ccc(cc3)Oc4ccncc4" # 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 N17 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(4-methyl-1H-imidazol-1-yl)-N-[4-(pyridin-4-yloxy)phenyl]benzamide" N17 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(4-methylimidazol-1-yl)-N-(4-pyridin-4-yloxyphenyl)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 N17 "Create component" 2013-09-13 RCSB N17 "Initial release" 2016-07-06 RCSB #