data_R09 # _chem_comp.id R09 _chem_comp.name "4-{5-(6-methoxynaphthalen-2-yl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl}pyridine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H25 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-07 _chem_comp.pdbx_modified_date 2015-07-17 _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 483.581 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R09 _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 4USE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 R09 CAB CAB C 0 1 N N N -1.672 -14.982 -16.396 3.125 1.714 1.731 CAB R09 1 R09 CAW CAW C 0 1 Y N N -2.232 -13.756 -16.767 3.740 0.703 0.798 CAW R09 2 R09 CAQ CAQ C 0 1 Y N N -1.387 -12.680 -17.033 5.092 0.435 0.863 CAQ R09 3 R09 CBA CBA C 0 1 Y N N -1.921 -11.449 -17.405 5.658 -0.493 0.007 CBA R09 4 R09 SBI SBI S 0 1 N N N -0.838 -10.086 -17.743 7.385 -0.831 0.098 SBI R09 5 R09 OAE OAE O 0 1 N N N 0.621 -10.515 -17.545 7.723 -1.281 -1.207 OAE R09 6 R09 OAF OAF O 0 1 N N N -1.049 -9.613 -19.187 7.948 0.360 0.631 OAF R09 7 R09 CAD CAD C 0 1 N N N -1.206 -8.747 -16.621 7.519 -2.189 1.293 CAD R09 8 R09 CAL CAL C 0 1 Y N N -3.304 -11.289 -17.510 4.874 -1.158 -0.920 CAL R09 9 R09 CAN CAN C 0 1 Y N N -4.156 -12.358 -17.247 3.521 -0.898 -0.996 CAN R09 10 R09 CBB CBB C 0 1 Y N N -3.619 -13.598 -16.904 2.943 0.033 -0.131 CBB R09 11 R09 CBD CBD C 0 1 Y N N -4.429 -14.606 -16.596 1.493 0.311 -0.202 CBD R09 12 R09 NBH NBH N 0 1 Y N N -4.877 -15.647 -17.302 0.505 -0.632 -0.220 NBH R09 13 R09 CAC CAC C 0 1 N N N -4.589 -15.950 -18.729 0.690 -2.085 -0.171 CAC R09 14 R09 NAU NAU N 0 1 Y N N -4.870 -14.661 -15.359 0.949 1.505 -0.254 NAU R09 15 R09 CBC CBC C 0 1 Y N N -5.623 -15.732 -15.250 -0.388 1.388 -0.310 CBC R09 16 R09 CAY CAY C 0 1 Y N N -6.212 -15.979 -14.066 -1.360 2.502 -0.380 CAY R09 17 R09 CAI CAI C 0 1 Y N N -6.298 -14.910 -13.162 -1.123 3.706 0.292 CAI R09 18 R09 CAG CAG C 0 1 Y N N -6.890 -15.064 -11.915 -2.055 4.718 0.200 CAG R09 19 R09 NAT NAT N 0 1 Y N N -7.403 -16.304 -11.541 -3.157 4.562 -0.509 NAT R09 20 R09 CAH CAH C 0 1 Y N N -7.317 -17.383 -12.428 -3.420 3.443 -1.158 CAH R09 21 R09 CAJ CAJ C 0 1 Y N N -6.727 -17.220 -13.680 -2.539 2.382 -1.125 CAJ R09 22 R09 CBE CBE C 0 1 Y N N -5.654 -16.336 -16.455 -0.694 0.036 -0.290 CBE R09 23 R09 CAZ CAZ C 0 1 Y N N -6.267 -17.478 -16.756 -2.040 -0.566 -0.333 CAZ R09 24 R09 CAS CAS C 0 1 Y N N -7.649 -17.610 -16.827 -3.052 -0.047 0.461 CAS R09 25 R09 CBG CBG C 0 1 Y N N -8.211 -18.851 -17.121 -4.329 -0.624 0.416 CBG R09 26 R09 CAO CAO C 0 1 Y N N -9.595 -18.987 -17.199 -5.380 -0.124 1.207 CAO R09 27 R09 CAK CAK C 0 1 Y N N -10.162 -20.226 -17.494 -6.608 -0.704 1.142 CAK R09 28 R09 CAX CAX C 0 1 Y N N -9.342 -21.336 -17.718 -6.843 -1.795 0.298 CAX R09 29 R09 OAV OAV O 0 1 N N N -9.900 -22.552 -18.000 -8.081 -2.354 0.255 OAV R09 30 R09 CAA CAA C 0 1 N N N -9.990 -22.813 -19.407 -9.083 -1.776 1.094 CAA R09 31 R09 CAR CAR C 0 1 Y N N -7.955 -21.204 -17.634 -5.846 -2.305 -0.483 CAR R09 32 R09 CBF CBF C 0 1 Y N N -7.397 -19.963 -17.340 -4.566 -1.730 -0.441 CBF R09 33 R09 CAP CAP C 0 1 Y N N -6.021 -19.834 -17.264 -3.518 -2.234 -1.234 CAP R09 34 R09 CAM CAM C 0 1 Y N N -5.462 -18.596 -16.966 -2.290 -1.660 -1.182 CAM R09 35 R09 HAB1 HAB1 H 0 0 N N N -1.580 -15.027 -15.301 3.215 2.710 1.298 HAB1 R09 36 R09 HAB2 HAB2 H 0 0 N N N -2.319 -15.801 -16.744 2.072 1.477 1.881 HAB2 R09 37 R09 HAB3 HAB3 H 0 0 N N N -0.676 -15.083 -16.852 3.644 1.686 2.689 HAB3 R09 38 R09 HAQ HAQ H 0 1 N N N -0.317 -12.801 -16.951 5.710 0.950 1.584 HAQ R09 39 R09 HAL HAL H 0 1 N N N -3.714 -10.332 -17.796 5.322 -1.880 -1.585 HAL R09 40 R09 HAD1 HAD1 H 0 0 N N N -0.536 -7.900 -16.828 6.955 -3.048 0.932 HAD1 R09 41 R09 HAD2 HAD2 H 0 0 N N N -2.250 -8.430 -16.758 8.566 -2.466 1.413 HAD2 R09 42 R09 HAD3 HAD3 H 0 0 N N N -1.059 -9.086 -15.585 7.116 -1.868 2.254 HAD3 R09 43 R09 HAN HAN H 0 1 N N N -5.226 -12.228 -17.308 2.911 -1.417 -1.720 HAN R09 44 R09 HAC1 HAC1 H 0 0 N N N -5.104 -16.878 -19.019 0.591 -2.430 0.858 HAC1 R09 45 R09 HAC2 HAC2 H 0 0 N N N -4.945 -15.121 -19.359 -0.067 -2.568 -0.790 HAC2 R09 46 R09 HAC3 HAC3 H 0 0 N N N -3.505 -16.075 -18.866 1.681 -2.338 -0.546 HAC3 R09 47 R09 HAI HAI H 0 1 N N N -5.896 -13.947 -13.441 -0.224 3.841 0.875 HAI R09 48 R09 HAJ HAJ H 0 1 N N N -6.667 -18.059 -14.357 -2.758 1.471 -1.662 HAJ R09 49 R09 HAG HAG H 0 1 N N N -6.952 -14.225 -11.238 -1.881 5.651 0.716 HAG R09 50 R09 HAH HAH H 0 1 N N N -7.710 -18.347 -12.141 -4.334 3.359 -1.726 HAH R09 51 R09 HAS HAS H 0 1 N N N -8.285 -16.754 -16.655 -2.857 0.795 1.109 HAS R09 52 R09 HAM HAM H 0 1 N N N -4.389 -18.500 -16.896 -1.492 -2.050 -1.798 HAM R09 53 R09 HAO HAO H 0 1 N N N -10.231 -18.130 -17.030 -5.212 0.717 1.863 HAO R09 54 R09 HAK HAK H 0 1 N N N -11.236 -20.328 -17.550 -7.412 -0.318 1.750 HAK R09 55 R09 HAR HAR H 0 1 N N N -7.318 -22.061 -17.796 -6.041 -3.147 -1.131 HAR R09 56 R09 HAA1 HAA1 H 0 0 N N N -10.445 -23.801 -19.569 -8.768 -1.843 2.135 HAA1 R09 57 R09 HAA2 HAA2 H 0 0 N N N -10.611 -22.041 -19.884 -9.225 -0.730 0.824 HAA2 R09 58 R09 HAA3 HAA3 H 0 0 N N N -8.982 -22.797 -19.848 -10.021 -2.316 0.963 HAA3 R09 59 R09 HAP HAP H 0 1 N N N -5.385 -20.690 -17.435 -3.693 -3.076 -1.888 HAP R09 60 # 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 R09 CAB CAW SING N N 1 R09 CAW CAQ SING Y N 2 R09 CAW CBB DOUB Y N 3 R09 CAQ CBA DOUB Y N 4 R09 CBA SBI SING N N 5 R09 CBA CAL SING Y N 6 R09 SBI OAE DOUB N N 7 R09 SBI OAF DOUB N N 8 R09 SBI CAD SING N N 9 R09 CAL CAN DOUB Y N 10 R09 CAN CBB SING Y N 11 R09 CBB CBD SING N N 12 R09 CBD NBH SING Y N 13 R09 CBD NAU DOUB Y N 14 R09 NBH CAC SING N N 15 R09 NBH CBE SING Y N 16 R09 NAU CBC SING Y N 17 R09 CBC CAY SING N N 18 R09 CBC CBE DOUB Y N 19 R09 CAY CAI DOUB Y N 20 R09 CAY CAJ SING Y N 21 R09 CAI CAG SING Y N 22 R09 CAG NAT DOUB Y N 23 R09 NAT CAH SING Y N 24 R09 CAH CAJ DOUB Y N 25 R09 CBE CAZ SING N N 26 R09 CAZ CAS SING Y N 27 R09 CAZ CAM DOUB Y N 28 R09 CAS CBG DOUB Y N 29 R09 CBG CAO SING Y N 30 R09 CBG CBF SING Y N 31 R09 CAO CAK DOUB Y N 32 R09 CAK CAX SING Y N 33 R09 CAX OAV SING N N 34 R09 CAX CAR DOUB Y N 35 R09 OAV CAA SING N N 36 R09 CAR CBF SING Y N 37 R09 CBF CAP DOUB Y N 38 R09 CAP CAM SING Y N 39 R09 CAB HAB1 SING N N 40 R09 CAB HAB2 SING N N 41 R09 CAB HAB3 SING N N 42 R09 CAQ HAQ SING N N 43 R09 CAL HAL SING N N 44 R09 CAD HAD1 SING N N 45 R09 CAD HAD2 SING N N 46 R09 CAD HAD3 SING N N 47 R09 CAN HAN SING N N 48 R09 CAC HAC1 SING N N 49 R09 CAC HAC2 SING N N 50 R09 CAC HAC3 SING N N 51 R09 CAI HAI SING N N 52 R09 CAJ HAJ SING N N 53 R09 CAG HAG SING N N 54 R09 CAH HAH SING N N 55 R09 CAS HAS SING N N 56 R09 CAM HAM SING N N 57 R09 CAO HAO SING N N 58 R09 CAK HAK SING N N 59 R09 CAR HAR SING N N 60 R09 CAA HAA1 SING N N 61 R09 CAA HAA2 SING N N 62 R09 CAA HAA3 SING N N 63 R09 CAP HAP SING N N 64 # 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 R09 SMILES ACDLabs 12.01 "O=S(=O)(c5cc(c(c3nc(c(c2cc1ccc(OC)cc1cc2)n3C)c4ccncc4)cc5)C)C" R09 InChI InChI 1.03 "InChI=1S/C28H25N3O3S/c1-18-15-24(35(4,32)33)9-10-25(18)28-30-26(19-11-13-29-14-12-19)27(31(28)2)22-6-5-21-17-23(34-3)8-7-20(21)16-22/h5-17H,1-4H3" R09 InChIKey InChI 1.03 ZDSNJSQTPLXCSG-UHFFFAOYSA-N R09 SMILES_CANONICAL CACTVS 3.385 "COc1ccc2cc(ccc2c1)c3n(C)c(nc3c4ccncc4)c5ccc(cc5C)[S](C)(=O)=O" R09 SMILES CACTVS 3.385 "COc1ccc2cc(ccc2c1)c3n(C)c(nc3c4ccncc4)c5ccc(cc5C)[S](C)(=O)=O" R09 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(ccc1c2nc(c(n2C)c3ccc4cc(ccc4c3)OC)c5ccncc5)S(=O)(=O)C" R09 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(ccc1c2nc(c(n2C)c3ccc4cc(ccc4c3)OC)c5ccncc5)S(=O)(=O)C" # 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 R09 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{5-(6-methoxynaphthalen-2-yl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl}pyridine" R09 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[5-(6-methoxynaphthalen-2-yl)-1-methyl-2-(2-methyl-4-methylsulfonyl-phenyl)imidazol-4-yl]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 R09 "Create component" 2014-07-07 EBI R09 "Initial release" 2015-07-22 RCSB #