data_75R # _chem_comp.id 75R _chem_comp.name "1-(4-{3,5-dichloro-4-[(2,4-dimethylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H24 Cl2 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-02 _chem_comp.pdbx_modified_date 2017-09-08 _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 443.369 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 75R _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 5T6E _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 75R CAN C1 C 0 1 N N N 14.776 8.700 -19.190 7.141 0.096 0.113 CAN 75R 1 75R CAL C2 C 0 1 N N N 14.969 7.339 -19.864 8.170 -1.022 0.296 CAL 75R 2 75R NAS N1 N 0 1 N N N 16.411 6.976 -19.993 7.944 -2.064 -0.715 NAS 75R 3 75R CAM C3 C 0 1 N N N 17.067 6.925 -18.668 6.590 -2.624 -0.597 CAM 75R 4 75R CAO C4 C 0 1 N N N 16.993 8.300 -18.016 5.561 -1.506 -0.781 CAO 75R 5 75R NBD N2 N 0 1 N N N 15.552 8.656 -17.948 5.787 -0.464 0.231 NBD 75R 6 75R CBA C5 C 0 1 Y N N 14.940 8.983 -16.766 4.825 0.536 0.140 CBA 75R 7 75R CAK C6 C 0 1 Y N N 15.611 8.987 -15.547 3.479 0.204 0.230 CAK 75R 8 75R NAR N3 N 0 1 Y N N 13.668 9.319 -16.853 5.201 1.795 -0.025 NAR 75R 9 75R CAF C7 C 0 1 Y N N 13.004 9.654 -15.778 4.326 2.779 -0.116 CAF 75R 10 75R CAH C8 C 0 1 Y N N 13.596 9.680 -14.528 2.972 2.533 -0.042 CAH 75R 11 75R CAY C9 C 0 1 Y N N 14.931 9.338 -14.397 2.526 1.218 0.138 CAY 75R 12 75R CAZ C10 C 0 1 Y N N 15.536 9.393 -13.135 1.077 0.912 0.227 CAZ 75R 13 75R CAJ C11 C 0 1 Y N N 16.846 8.979 -12.901 0.140 1.939 0.132 CAJ 75R 14 75R CAW C12 C 0 1 Y N N 17.420 9.056 -11.624 -1.208 1.651 0.216 CAW 75R 15 75R CL1 CL1 CL 0 0 N N N 19.055 8.489 -11.439 -2.376 2.929 0.098 CLAD 75R 16 75R CAI C13 C 0 1 Y N N 14.823 9.931 -12.049 0.651 -0.404 0.399 CAI 75R 17 75R CAV C14 C 0 1 Y N N 15.384 10.028 -10.772 -0.697 -0.687 0.482 CAV 75R 18 75R CL2 CL2 CL 0 0 N N N 14.396 10.686 -9.512 -1.228 -2.325 0.697 CLAC 75R 19 75R CBC C15 C 0 1 Y N N 16.692 9.584 -10.550 -1.629 0.339 0.393 CBC 75R 20 75R OAT O1 O 0 1 N N N 17.254 9.694 -9.316 -2.956 0.059 0.475 OAT 75R 21 75R CAP C16 C 0 1 N N N 17.741 11.137 -8.989 -3.635 -0.232 -0.748 CAP 75R 22 75R CBB C17 C 0 1 Y N N 18.913 11.701 -9.598 -5.087 -0.516 -0.462 CBB 75R 23 75R CAU C18 C 0 1 Y N N 20.193 11.457 -9.021 -6.017 0.512 -0.463 CAU 75R 24 75R CAA C19 C 0 1 N N N 20.363 10.628 -7.728 -5.598 1.931 -0.750 CAA 75R 25 75R CAG C20 C 0 1 Y N N 21.354 11.955 -9.619 -7.342 0.204 -0.195 CAG 75R 26 75R CAE C21 C 0 1 Y N N 21.233 12.694 -10.789 -7.689 -1.109 0.063 CAE 75R 27 75R NAQ N4 N 0 1 Y N N 20.029 12.940 -11.347 -6.777 -2.061 0.056 NAQ 75R 28 75R CAX C22 C 0 1 Y N N 18.862 12.485 -10.797 -5.509 -1.806 -0.200 CAX 75R 29 75R CAB C23 C 0 1 N N N 17.543 12.829 -11.541 -4.507 -2.931 -0.195 CAB 75R 30 75R H1 H1 H 0 1 N N N 15.146 9.504 -19.843 7.288 0.856 0.880 H1 75R 31 75R H2 H2 H 0 1 N N N 13.712 8.868 -18.969 7.264 0.545 -0.873 H2 75R 32 75R H3 H3 H 0 1 N N N 14.521 7.374 -20.868 9.174 -0.614 0.180 H3 75R 33 75R H4 H4 H 0 1 N N N 14.462 6.570 -19.262 8.065 -1.453 1.292 H4 75R 34 75R H5 H5 H 0 1 N N N 16.484 6.079 -20.429 8.108 -1.707 -1.645 H5 75R 35 75R H7 H7 H 0 1 N N N 16.554 6.189 -18.032 6.443 -3.383 -1.365 H7 75R 36 75R H8 H8 H 0 1 N N N 18.120 6.633 -18.791 6.467 -3.073 0.388 H8 75R 37 75R H9 H9 H 0 1 N N N 17.424 8.265 -17.005 5.666 -1.075 -1.776 H9 75R 38 75R H10 H10 H 0 1 N N N 17.539 9.038 -18.622 4.557 -1.913 -0.665 H10 75R 39 75R H11 H11 H 0 1 N N N 16.656 8.718 -15.500 3.175 -0.823 0.368 H11 75R 40 75R H12 H12 H 0 1 N N N 11.961 9.919 -15.869 4.676 3.792 -0.249 H12 75R 41 75R H13 H13 H 0 1 N N N 13.020 9.965 -13.660 2.264 3.345 -0.117 H13 75R 42 75R H14 H14 H 0 1 N N N 17.432 8.590 -13.721 0.467 2.959 -0.005 H14 75R 43 75R H15 H15 H 0 1 N N N 13.813 10.279 -12.206 1.376 -1.202 0.468 H15 75R 44 75R H16 H16 H 0 1 N N N 17.915 11.165 -7.903 -3.558 0.624 -1.418 H16 75R 45 75R H17 H17 H 0 1 N N N 16.908 11.808 -9.244 -3.180 -1.104 -1.218 H17 75R 46 75R H18 H18 H 0 1 N N N 20.319 11.296 -6.855 -5.665 2.120 -1.821 H18 75R 47 75R H19 H19 H 0 1 N N N 19.556 9.883 -7.661 -6.256 2.619 -0.218 H19 75R 48 75R H20 H20 H 0 1 N N N 21.335 10.114 -7.747 -4.571 2.081 -0.418 H20 75R 49 75R H21 H21 H 0 1 N N N 22.324 11.769 -9.181 -8.093 0.980 -0.188 H21 75R 50 75R H22 H22 H 0 1 N N N 22.123 13.081 -11.263 -8.719 -1.357 0.273 H22 75R 51 75R H23 H23 H 0 1 N N N 17.772 13.417 -12.442 -4.436 -3.359 -1.195 H23 75R 52 75R H24 H24 H 0 1 N N N 17.032 11.899 -11.830 -3.532 -2.548 0.106 H24 75R 53 75R H25 H25 H 0 1 N N N 16.890 13.415 -10.877 -4.828 -3.700 0.507 H25 75R 54 # 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 75R NAS CAL SING N N 1 75R NAS CAM SING N N 2 75R CAL CAN SING N N 3 75R CAN NBD SING N N 4 75R CAM CAO SING N N 5 75R CAO NBD SING N N 6 75R NBD CBA SING N N 7 75R NAR CBA DOUB Y N 8 75R NAR CAF SING Y N 9 75R CBA CAK SING Y N 10 75R CAF CAH DOUB Y N 11 75R CAK CAY DOUB Y N 12 75R CAH CAY SING Y N 13 75R CAY CAZ SING N N 14 75R CAZ CAJ DOUB Y N 15 75R CAZ CAI SING Y N 16 75R CAJ CAW SING Y N 17 75R CAI CAV DOUB Y N 18 75R CAW CL1 SING N N 19 75R CAW CBC DOUB Y N 20 75R CAB CAX SING N N 21 75R NAQ CAX DOUB Y N 22 75R NAQ CAE SING Y N 23 75R CAX CBB SING Y N 24 75R CAE CAG DOUB Y N 25 75R CAV CBC SING Y N 26 75R CAV CL2 SING N N 27 75R CBC OAT SING N N 28 75R CAG CAU SING Y N 29 75R CBB CAU DOUB Y N 30 75R CBB CAP SING N N 31 75R OAT CAP SING N N 32 75R CAU CAA SING N N 33 75R CAN H1 SING N N 34 75R CAN H2 SING N N 35 75R CAL H3 SING N N 36 75R CAL H4 SING N N 37 75R NAS H5 SING N N 38 75R CAM H7 SING N N 39 75R CAM H8 SING N N 40 75R CAO H9 SING N N 41 75R CAO H10 SING N N 42 75R CAK H11 SING N N 43 75R CAF H12 SING N N 44 75R CAH H13 SING N N 45 75R CAJ H14 SING N N 46 75R CAI H15 SING N N 47 75R CAP H16 SING N N 48 75R CAP H17 SING N N 49 75R CAA H18 SING N N 50 75R CAA H19 SING N N 51 75R CAA H20 SING N N 52 75R CAG H21 SING N N 53 75R CAE H22 SING N N 54 75R CAB H23 SING N N 55 75R CAB H24 SING N N 56 75R CAB H25 SING N N 57 # 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 75R SMILES ACDLabs 12.01 "C1N(CCNC1)c2cc(ccn2)c3cc(Cl)c(c(c3)Cl)OCc4c(C)ccnc4C" 75R InChI InChI 1.03 "InChI=1S/C23H24Cl2N4O/c1-15-3-5-27-16(2)19(15)14-30-23-20(24)11-18(12-21(23)25)17-4-6-28-22(13-17)29-9-7-26-8-10-29/h3-6,11-13,26H,7-10,14H2,1-2H3" 75R InChIKey InChI 1.03 UBIXTVHUCALUIC-UHFFFAOYSA-N 75R SMILES_CANONICAL CACTVS 3.385 "Cc1ccnc(C)c1COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4" 75R SMILES CACTVS 3.385 "Cc1ccnc(C)c1COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4" 75R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1ccnc(c1COc2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl)C" 75R SMILES "OpenEye OEToolkits" 2.0.5 "Cc1ccnc(c1COc2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl)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 75R "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-{3,5-dichloro-4-[(2,4-dimethylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine" 75R "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "1-[4-[3,5-bis(chloranyl)-4-[(2,4-dimethylpyridin-3-yl)methoxy]phenyl]pyridin-2-yl]piperazine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 75R "Create component" 2016-09-02 RCSB 75R "Initial release" 2017-09-13 RCSB #