data_7Q7 # _chem_comp.id 7Q7 _chem_comp.name "2-(1H-indol-4-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 2016-11-29 _chem_comp.pdbx_modified_date 2017-12-08 _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 7Q7 _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 5H7O _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 7Q7 CAZ C1 C 0 1 N N N -12.828 66.962 -41.015 5.510 1.268 -1.741 CAZ 7Q7 1 7Q7 OAY O1 O 0 1 N N N -13.712 66.120 -40.258 5.158 -0.022 -1.236 OAY 7Q7 2 7Q7 CAB C2 C 0 1 Y N N -14.950 66.655 -40.107 3.954 -0.134 -0.613 CAB 7Q7 3 7Q7 CAA C3 C 0 1 Y N N -15.765 66.990 -41.186 3.131 0.972 -0.498 CAA 7Q7 4 7Q7 CAC C4 C 0 1 Y N N -15.394 66.867 -38.808 3.550 -1.361 -0.097 CAC 7Q7 5 7Q7 OBA O2 O 0 1 N N N -14.589 66.527 -37.764 4.359 -2.448 -0.216 OBA 7Q7 6 7Q7 CBB C5 C 0 1 N N N -14.919 65.210 -37.310 5.293 -2.679 0.840 CBB 7Q7 7 7Q7 CAD C6 C 0 1 Y N N -16.654 67.400 -38.559 2.319 -1.477 0.540 CAD 7Q7 8 7Q7 OBC O3 O 0 1 N N N -16.994 67.576 -37.244 1.925 -2.678 1.043 OBC 7Q7 9 7Q7 CBD C7 C 0 1 N N N -18.296 67.213 -36.838 0.649 -2.726 1.685 CBD 7Q7 10 7Q7 CAE C8 C 0 1 Y N N -17.469 67.742 -39.641 1.494 -0.373 0.663 CAE 7Q7 11 7Q7 CAF C9 C 0 1 Y N N -17.041 67.539 -40.965 1.896 0.857 0.141 CAF 7Q7 12 7Q7 CAG C10 C 0 1 Y N N -17.902 67.902 -42.010 1.013 2.039 0.266 CAG 7Q7 13 7Q7 NAH N1 N 0 1 Y N N -18.709 68.955 -41.793 1.538 3.243 0.445 NAH 7Q7 14 7Q7 CAI C11 C 0 1 Y N N -19.613 69.391 -42.767 0.794 4.327 0.562 CAI 7Q7 15 7Q7 CAJ C12 C 0 1 Y N N -19.640 68.707 -43.971 -0.583 4.264 0.503 CAJ 7Q7 16 7Q7 CAK C13 C 0 1 Y N N -18.820 67.667 -44.156 -1.195 3.029 0.316 CAK 7Q7 17 7Q7 NAM N2 N 0 1 Y N N -18.677 66.870 -45.211 -2.496 2.594 0.211 NAM 7Q7 18 7Q7 CAL C14 C 0 1 Y N N -17.966 67.260 -43.194 -0.384 1.885 0.188 CAL 7Q7 19 7Q7 NAO N3 N 0 1 Y N N -17.299 66.215 -43.682 -1.203 0.831 0.020 NAO 7Q7 20 7Q7 CAN C15 C 0 1 Y N N -17.727 65.983 -44.918 -2.453 1.235 0.032 CAN 7Q7 21 7Q7 CAP C16 C 0 1 Y N N -17.275 64.987 -45.703 -3.630 0.360 -0.127 CAP 7Q7 22 7Q7 CAU C17 C 0 1 Y N N -17.190 65.081 -47.062 -3.467 -1.028 -0.300 CAU 7Q7 23 7Q7 CAX C18 C 0 1 Y N N -17.477 66.045 -47.954 -2.306 -1.913 -0.374 CAX 7Q7 24 7Q7 CAW C19 C 0 1 Y N N -17.205 65.619 -49.181 -2.774 -3.161 -0.551 CAW 7Q7 25 7Q7 NAV N4 N 0 1 Y N N -16.745 64.380 -49.078 -4.140 -3.143 -0.596 NAV 7Q7 26 7Q7 CAT C20 C 0 1 Y N N -16.730 64.043 -47.788 -4.597 -1.852 -0.445 CAT 7Q7 27 7Q7 CAS C21 C 0 1 Y N N -16.347 62.900 -47.210 -5.866 -1.286 -0.416 CAS 7Q7 28 7Q7 CAR C22 C 0 1 Y N N -16.408 62.732 -45.831 -6.017 0.075 -0.247 CAR 7Q7 29 7Q7 CAQ C23 C 0 1 Y N N -16.879 63.791 -45.070 -4.914 0.898 -0.103 CAQ 7Q7 30 7Q7 H1 H1 H 0 1 N N N -11.845 66.477 -41.103 6.492 1.217 -2.213 H1 7Q7 31 7Q7 H2 H2 H 0 1 N N N -13.247 67.125 -42.019 4.770 1.584 -2.476 H2 7Q7 32 7Q7 H3 H3 H 0 1 N N N -12.715 67.929 -40.503 5.537 1.985 -0.921 H3 7Q7 33 7Q7 H4 H4 H 0 1 N N N -15.416 66.828 -42.195 3.443 1.924 -0.902 H4 7Q7 34 7Q7 H5 H5 H 0 1 N N N -14.267 64.938 -36.467 5.963 -1.824 0.927 H5 7Q7 35 7Q7 H6 H6 H 0 1 N N N -15.969 65.187 -36.984 4.755 -2.816 1.778 H6 7Q7 36 7Q7 H7 H7 H 0 1 N N N -14.775 64.492 -38.131 5.875 -3.575 0.621 H7 7Q7 37 7Q7 H8 H8 H 0 1 N N N -18.414 67.413 -35.763 0.459 -3.739 2.040 H8 7Q7 38 7Q7 H9 H9 H 0 1 N N N -19.034 67.801 -37.403 0.642 -2.037 2.530 H9 7Q7 39 7Q7 H10 H10 H 0 1 N N N -18.455 66.142 -37.032 -0.126 -2.438 0.975 H10 7Q7 40 7Q7 H11 H11 H 0 1 N N N -18.444 68.169 -39.458 0.539 -0.464 1.158 H11 7Q7 41 7Q7 H12 H12 H 0 1 N N N -20.267 70.231 -42.587 1.273 5.284 0.706 H12 7Q7 42 7Q7 H13 H13 H 0 1 N N N -20.318 69.011 -44.755 -1.177 5.160 0.601 H13 7Q7 43 7Q7 H14 H14 H 0 1 N N N -19.189 66.926 -46.068 -3.294 3.144 0.255 H14 7Q7 44 7Q7 H16 H16 H 0 1 N N N -17.870 67.020 -47.709 -1.270 -1.620 -0.301 H16 7Q7 45 7Q7 H17 H17 H 0 1 N N N -17.335 66.179 -50.095 -2.162 -4.045 -0.644 H17 7Q7 46 7Q7 H18 H18 H 0 1 N N N -16.458 63.797 -49.838 -4.704 -3.924 -0.716 H18 7Q7 47 7Q7 H19 H19 H 0 1 N N N -15.983 62.091 -47.826 -6.738 -1.914 -0.527 H19 7Q7 48 7Q7 H20 H20 H 0 1 N N N -16.099 61.807 -45.368 -7.008 0.504 -0.226 H20 7Q7 49 7Q7 H21 H21 H 0 1 N N N -16.942 63.700 -43.996 -5.049 1.961 0.034 H21 7Q7 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 7Q7 CAW NAV SING Y N 1 7Q7 CAW CAX DOUB Y N 2 7Q7 NAV CAT SING Y N 3 7Q7 CAX CAU SING Y N 4 7Q7 CAT CAS DOUB Y N 5 7Q7 CAT CAU SING Y N 6 7Q7 CAS CAR SING Y N 7 7Q7 CAU CAP DOUB Y N 8 7Q7 CAR CAQ DOUB Y N 9 7Q7 CAP CAQ SING Y N 10 7Q7 CAP CAN SING N N 11 7Q7 NAM CAN SING Y N 12 7Q7 NAM CAK SING Y N 13 7Q7 CAN NAO DOUB Y N 14 7Q7 CAK CAJ DOUB Y N 15 7Q7 CAK CAL SING Y N 16 7Q7 CAJ CAI SING Y N 17 7Q7 NAO CAL SING Y N 18 7Q7 CAL CAG DOUB Y N 19 7Q7 CAI NAH DOUB Y N 20 7Q7 CAG NAH SING Y N 21 7Q7 CAG CAF SING N N 22 7Q7 CAA CAF DOUB Y N 23 7Q7 CAA CAB SING Y N 24 7Q7 CAZ OAY SING N N 25 7Q7 CAF CAE SING Y N 26 7Q7 OAY CAB SING N N 27 7Q7 CAB CAC DOUB Y N 28 7Q7 CAE CAD DOUB Y N 29 7Q7 CAC CAD SING Y N 30 7Q7 CAC OBA SING N N 31 7Q7 CAD OBC SING N N 32 7Q7 OBA CBB SING N N 33 7Q7 OBC CBD SING N N 34 7Q7 CAZ H1 SING N N 35 7Q7 CAZ H2 SING N N 36 7Q7 CAZ H3 SING N N 37 7Q7 CAA H4 SING N N 38 7Q7 CBB H5 SING N N 39 7Q7 CBB H6 SING N N 40 7Q7 CBB H7 SING N N 41 7Q7 CBD H8 SING N N 42 7Q7 CBD H9 SING N N 43 7Q7 CBD H10 SING N N 44 7Q7 CAE H11 SING N N 45 7Q7 CAI H12 SING N N 46 7Q7 CAJ H13 SING N N 47 7Q7 NAM H14 SING N N 48 7Q7 CAX H16 SING N N 49 7Q7 CAW H17 SING N N 50 7Q7 NAV H18 SING N N 51 7Q7 CAS H19 SING N N 52 7Q7 CAR H20 SING N N 53 7Q7 CAQ H21 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 7Q7 SMILES ACDLabs 12.01 "COc1c(c(OC)cc(c1)c2nccc3c2nc(n3)c4cccc5c4ccn5)OC" 7Q7 InChI InChI 1.03 "InChI=1S/C23H20N4O3/c1-28-18-11-13(12-19(29-2)22(18)30-3)20-21-17(8-10-25-20)26-23(27-21)15-5-4-6-16-14(15)7-9-24-16/h4-12,24H,1-3H3,(H,26,27)" 7Q7 InChIKey InChI 1.03 GZJHBGSBVSNHCJ-UHFFFAOYSA-N 7Q7 SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc(OC)c1OC)c2nccc3[nH]c(nc23)c4cccc5[nH]ccc45" 7Q7 SMILES CACTVS 3.385 "COc1cc(cc(OC)c1OC)c2nccc3[nH]c(nc23)c4cccc5[nH]ccc45" 7Q7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1OC)OC)c2c3c(ccn2)[nH]c(n3)c4cccc5c4cc[nH]5" 7Q7 SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1OC)OC)c2c3c(ccn2)[nH]c(n3)c4cccc5c4cc[nH]5" # 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 7Q7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(1H-indol-4-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine" 7Q7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(1~{H}-indol-4-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 7Q7 "Create component" 2016-11-29 RCSB 7Q7 "Initial release" 2017-12-13 RCSB #