data_DJ9 # _chem_comp.id DJ9 _chem_comp.name "2-(1H-indol-6-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H20 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-24 _chem_comp.pdbx_modified_date 2019-07-05 _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 400.430 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DJ9 _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 6C77 _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 DJ9 C1 C1 C 0 1 N N N 14.951 -65.080 -37.172 4.207 3.696 0.955 C1 DJ9 1 DJ9 C10 C2 C 0 1 Y N N 19.371 -68.453 -43.531 -0.595 -3.167 -0.175 C10 DJ9 2 DJ9 C11 C3 C 0 1 Y N N 18.336 -66.678 -44.321 -2.011 -1.482 0.008 C11 DJ9 3 DJ9 C12 C4 C 0 1 Y N N 17.872 -65.620 -45.222 -3.266 -0.711 0.130 C12 DJ9 4 DJ9 C13 C5 C 0 1 Y N N 17.975 -65.750 -46.585 -3.221 0.678 0.194 C13 DJ9 5 DJ9 C14 C6 C 0 1 Y N N 17.522 -64.720 -47.394 -4.401 1.400 0.303 C14 DJ9 6 DJ9 C15 C7 C 0 1 Y N N 16.944 -63.376 -49.080 -6.035 2.932 0.479 C15 DJ9 7 DJ9 C16 C8 C 0 1 Y N N 16.617 -62.699 -47.947 -6.664 1.745 0.461 C16 DJ9 8 DJ9 C17 C9 C 0 1 Y N N 16.975 -63.538 -46.845 -5.631 0.714 0.347 C17 DJ9 9 DJ9 C18 C10 C 0 1 Y N N 16.893 -63.424 -45.452 -5.659 -0.683 0.281 C18 DJ9 10 DJ9 C19 C11 C 0 1 Y N N 17.339 -64.458 -44.663 -4.495 -1.383 0.174 C19 DJ9 11 DJ9 C2 C12 C 0 1 Y N N 15.961 -66.967 -38.154 3.716 1.666 -0.184 C2 DJ9 12 DJ9 C20 C13 C 0 1 Y N N 18.545 -67.894 -42.551 0.106 -1.945 -0.154 C20 DJ9 13 DJ9 C21 C14 C 0 1 Y N N 16.316 -67.530 -40.465 3.528 -0.660 0.391 C21 DJ9 14 DJ9 C22 C15 C 0 1 Y N N 15.494 -67.048 -39.468 4.245 0.523 0.407 C22 DJ9 15 DJ9 C23 C16 C 0 1 N N N 13.713 -66.664 -41.003 5.950 -0.642 1.588 C23 DJ9 16 DJ9 C3 C17 C 0 1 Y N N 17.262 -67.386 -37.867 2.466 1.622 -0.792 C3 DJ9 17 DJ9 C4 C18 C 0 1 N N N 19.013 -67.420 -36.254 0.660 2.625 -1.971 C4 DJ9 18 DJ9 C5 C19 C 0 1 Y N N 18.078 -67.873 -38.870 1.748 0.440 -0.814 C5 DJ9 19 DJ9 C6 C20 C 0 1 Y N N 17.620 -67.939 -40.186 2.279 -0.709 -0.227 C6 DJ9 20 DJ9 C7 C21 C 0 1 Y N N 18.471 -68.465 -41.276 1.510 -1.974 -0.246 C7 DJ9 21 DJ9 C8 C22 C 0 1 Y N N 20.009 -70.082 -41.974 1.504 -4.288 -0.370 C8 DJ9 22 DJ9 C9 C23 C 0 1 Y N N 20.124 -69.581 -43.245 0.128 -4.350 -0.285 C9 DJ9 23 DJ9 N1 N1 N 0 1 Y N N 19.226 -69.555 -41.015 2.145 -3.134 -0.348 N1 DJ9 24 DJ9 N2 N2 N 0 1 Y N N 19.211 -67.667 -44.655 -1.929 -2.849 -0.067 N2 DJ9 25 DJ9 N3 N3 N 0 1 Y N N 17.492 -64.590 -48.764 -4.684 2.746 0.386 N3 DJ9 26 DJ9 N4 N4 N 0 1 Y N N 17.900 -66.784 -43.074 -0.807 -0.963 -0.043 N4 DJ9 27 DJ9 O1 O1 O 0 1 N N N 15.152 -66.490 -37.148 4.420 2.830 -0.162 O1 DJ9 28 DJ9 O2 O2 O 0 1 N N N 17.630 -67.270 -36.556 1.949 2.742 -1.364 O2 DJ9 29 DJ9 O3 O3 O 0 1 N N N 14.211 -66.623 -39.669 5.468 0.569 1.002 O3 DJ9 30 DJ9 H1 H1 H 0 1 N N N 14.296 -64.788 -36.338 4.828 4.586 0.848 H1 DJ9 31 DJ9 H2 H2 H 0 1 N N N 15.920 -64.570 -37.073 3.158 3.988 0.993 H2 DJ9 32 DJ9 H3 H3 H 0 1 N N N 14.481 -64.793 -38.124 4.473 3.176 1.875 H3 DJ9 33 DJ9 H4 H4 H 0 1 N N N 18.403 -66.641 -47.020 -2.272 1.193 0.160 H4 DJ9 34 DJ9 H5 H5 H 0 1 N N N 16.793 -63.009 -50.084 -6.524 3.892 0.557 H5 DJ9 35 DJ9 H6 H6 H 0 1 N N N 16.172 -61.716 -47.890 -7.730 1.582 0.520 H6 DJ9 36 DJ9 H7 H7 H 0 1 N N N 16.483 -62.532 -45.001 -6.604 -1.206 0.314 H7 DJ9 37 DJ9 H8 H8 H 0 1 N N N 17.275 -64.369 -43.589 -4.520 -2.461 0.119 H8 DJ9 38 DJ9 H9 H9 H 0 1 N N N 15.944 -67.592 -41.477 3.941 -1.548 0.846 H9 DJ9 39 DJ9 H10 H10 H 0 1 N N N 12.676 -66.297 -41.019 5.259 -0.969 2.365 H10 DJ9 40 DJ9 H11 H11 H 0 1 N N N 14.338 -66.028 -41.647 6.025 -1.412 0.821 H11 DJ9 41 DJ9 H12 H12 H 0 1 N N N 13.741 -67.700 -41.373 6.932 -0.467 2.026 H12 DJ9 42 DJ9 H13 H13 H 0 1 N N N 19.167 -67.304 -35.171 0.366 3.588 -2.388 H13 DJ9 43 DJ9 H14 H14 H 0 1 N N N 19.350 -68.419 -36.567 0.700 1.881 -2.766 H14 DJ9 44 DJ9 H15 H15 H 0 1 N N N 19.591 -66.653 -36.791 -0.068 2.317 -1.221 H15 DJ9 45 DJ9 H16 H16 H 0 1 N N N 19.078 -68.205 -38.633 0.777 0.406 -1.286 H16 DJ9 46 DJ9 H17 H17 H 0 1 N N N 20.587 -70.960 -41.725 2.070 -5.205 -0.455 H17 DJ9 47 DJ9 H18 H18 H 0 1 N N N 20.766 -70.040 -43.983 -0.380 -5.303 -0.304 H18 DJ9 48 DJ9 H19 H19 H 0 1 N N N 19.652 -67.798 -45.543 -2.671 -3.473 -0.052 H19 DJ9 49 DJ9 H20 H20 H 0 1 N N N 17.817 -65.271 -49.421 -4.022 3.455 0.379 H20 DJ9 50 # # 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 DJ9 C15 N3 SING Y N 1 DJ9 C15 C16 DOUB Y N 2 DJ9 N3 C14 SING Y N 3 DJ9 C16 C17 SING Y N 4 DJ9 C14 C17 DOUB Y N 5 DJ9 C14 C13 SING Y N 6 DJ9 C17 C18 SING Y N 7 DJ9 C13 C12 DOUB Y N 8 DJ9 C18 C19 DOUB Y N 9 DJ9 C12 C19 SING Y N 10 DJ9 C12 C11 SING N N 11 DJ9 N2 C11 SING Y N 12 DJ9 N2 C10 SING Y N 13 DJ9 C11 N4 DOUB Y N 14 DJ9 C10 C9 DOUB Y N 15 DJ9 C10 C20 SING Y N 16 DJ9 C9 C8 SING Y N 17 DJ9 N4 C20 SING Y N 18 DJ9 C20 C7 DOUB Y N 19 DJ9 C8 N1 DOUB Y N 20 DJ9 C7 N1 SING Y N 21 DJ9 C7 C6 SING N N 22 DJ9 C23 O3 SING N N 23 DJ9 C21 C6 DOUB Y N 24 DJ9 C21 C22 SING Y N 25 DJ9 C6 C5 SING Y N 26 DJ9 O3 C22 SING N N 27 DJ9 C22 C2 DOUB Y N 28 DJ9 C5 C3 DOUB Y N 29 DJ9 C2 C3 SING Y N 30 DJ9 C2 O1 SING N N 31 DJ9 C3 O2 SING N N 32 DJ9 C1 O1 SING N N 33 DJ9 O2 C4 SING N N 34 DJ9 C1 H1 SING N N 35 DJ9 C1 H2 SING N N 36 DJ9 C1 H3 SING N N 37 DJ9 C13 H4 SING N N 38 DJ9 C15 H5 SING N N 39 DJ9 C16 H6 SING N N 40 DJ9 C18 H7 SING N N 41 DJ9 C19 H8 SING N N 42 DJ9 C21 H9 SING N N 43 DJ9 C23 H10 SING N N 44 DJ9 C23 H11 SING N N 45 DJ9 C23 H12 SING N N 46 DJ9 C4 H13 SING N N 47 DJ9 C4 H14 SING N N 48 DJ9 C4 H15 SING N N 49 DJ9 C5 H16 SING N N 50 DJ9 C8 H17 SING N N 51 DJ9 C9 H18 SING N N 52 DJ9 N2 H19 SING N N 53 DJ9 N3 H20 SING N N 54 # # 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 DJ9 SMILES ACDLabs 12.01 "COc1c(OC)cc(cc1OC)c2c3c(ccn2)nc(n3)c4ccc5c(c4)ncc5" DJ9 InChI InChI 1.03 "InChI=1S/C23H20N4O3/c1-28-18-11-15(12-19(29-2)22(18)30-3)20-21-16(7-9-25-20)26-23(27-21)14-5-4-13-6-8-24-17(13)10-14/h4-12,24H,1-3H3,(H,26,27)" DJ9 InChIKey InChI 1.03 SQSZRGOISCZCTQ-UHFFFAOYSA-N DJ9 SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc(OC)c1OC)c2nccc3[nH]c(nc23)c4ccc5cc[nH]c5c4" DJ9 SMILES CACTVS 3.385 "COc1cc(cc(OC)c1OC)c2nccc3[nH]c(nc23)c4ccc5cc[nH]c5c4" DJ9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1OC)OC)c2c3c(ccn2)[nH]c(n3)c4ccc5cc[nH]c5c4" DJ9 SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1OC)OC)c2c3c(ccn2)[nH]c(n3)c4ccc5cc[nH]c5c4" # # 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 DJ9 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(1H-indol-6-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine" DJ9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(1~{H}-indol-6-yl)-4-(3,4,5-trimethoxyphenyl)-1~{H}-imidazo[4,5-c]pyridine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DJ9 "Create component" 2018-01-24 RCSB DJ9 "Initial release" 2019-07-10 RCSB ##