data_75Q # _chem_comp.id 75Q _chem_comp.name "1-(4-{3,5-dichloro-4-[(2,6-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 75Q _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 5T6H _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 75Q CAN C1 C 0 1 N N N 8.952 7.518 18.206 7.262 0.021 -0.567 CAN 75Q 1 75Q CAL C2 C 0 1 N N N 8.998 6.439 19.248 8.252 1.168 -0.784 CAL 75Q 2 75Q NAS N1 N 0 1 N N N 9.157 6.905 20.625 8.176 2.098 0.351 NAS 75Q 3 75Q CAM C3 C 0 1 N N N 10.415 7.667 20.668 6.819 2.645 0.491 CAM 75Q 4 75Q CAO C4 C 0 1 N N N 10.488 8.803 19.662 5.829 1.498 0.707 CAO 75Q 5 75Q NBD N2 N 0 1 N N N 10.180 8.320 18.307 5.905 0.568 -0.428 NBD 75Q 6 75Q CBB C5 C 0 1 Y N N 10.829 8.907 17.243 4.968 -0.451 -0.301 CBB 75Q 7 75Q CAK C6 C 0 1 Y N N 10.376 8.784 15.933 3.623 -0.134 -0.163 CAK 75Q 8 75Q NAQ N3 N 0 1 Y N N 11.837 9.718 17.550 5.367 -1.714 -0.317 NAQ 75Q 9 75Q CAE C7 C 0 1 Y N N 12.513 10.315 16.610 4.516 -2.717 -0.200 CAE 75Q 10 75Q CAF C8 C 0 1 Y N N 12.158 10.207 15.295 3.165 -2.487 -0.054 CAF 75Q 11 75Q CAY C9 C 0 1 Y N N 11.095 9.380 14.955 2.694 -1.169 -0.042 CAY 75Q 12 75Q CAZ C10 C 0 1 Y N N 10.728 9.336 13.627 1.248 -0.878 0.113 CAZ 75Q 13 75Q CAJ C11 C 0 1 Y N N 9.407 9.059 13.243 0.337 -1.924 0.249 CAJ 75Q 14 75Q CAW C12 C 0 1 Y N N 9.043 9.116 11.906 -1.008 -1.651 0.393 CAW 75Q 15 75Q CL1 CL1 CL 0 0 N N N 7.424 8.722 11.535 -2.144 -2.953 0.562 CL1 75Q 16 75Q CAI C13 C 0 1 Y N N 11.678 9.684 12.666 0.799 0.441 0.128 CAI 75Q 17 75Q CAV C14 C 0 1 Y N N 11.343 9.699 11.333 -0.548 0.709 0.273 CAV 75Q 18 75Q CL2 CL2 CL 0 0 N N N 12.631 10.125 10.208 -1.108 2.351 0.292 CL2 75Q 19 75Q CBC C15 C 0 1 Y N N 10.035 9.393 10.926 -1.454 -0.336 0.403 CBC 75Q 20 75Q OAT O1 O 0 1 N N N 9.667 9.486 9.602 -2.780 -0.070 0.545 OAT 75Q 21 75Q CAP C16 C 0 1 N N N 9.612 10.964 9.346 -3.554 0.023 -0.652 CAP 75Q 22 75Q CBA C17 C 0 1 Y N N 8.883 11.805 10.242 -4.989 0.321 -0.300 CBA 75Q 23 75Q CAH C18 C 0 1 Y N N 9.518 12.363 11.358 -5.372 0.461 1.025 CAH 75Q 24 75Q CAG C19 C 0 1 Y N N 8.813 13.143 12.249 -6.703 0.734 1.302 CAG 75Q 25 75Q CAU C20 C 0 1 Y N N 7.471 13.429 11.970 -7.597 0.858 0.255 CAU 75Q 26 75Q CAA C21 C 0 1 N N N 6.702 14.324 12.937 -9.046 1.156 0.544 CAA 75Q 27 75Q NAR N4 N 0 1 Y N N 6.881 12.917 10.889 -7.197 0.719 -0.994 NAR 75Q 28 75Q CAX C22 C 0 1 Y N N 7.543 12.111 10.030 -5.938 0.464 -1.294 CAX 75Q 29 75Q CAB C23 C 0 1 N N N 6.819 11.564 8.796 -5.532 0.321 -2.739 CAB 75Q 30 75Q H1 H1 H 0 1 N N N 8.075 8.160 18.376 7.296 -0.655 -1.422 H1 75Q 31 75Q H2 H2 H 0 1 N N N 8.887 7.065 17.206 7.530 -0.524 0.338 H2 75Q 32 75Q H3 H3 H 0 1 N N N 8.059 5.869 19.189 9.262 0.767 -0.859 H3 75Q 33 75Q H4 H4 H 0 1 N N N 9.844 5.777 19.014 8.000 1.696 -1.704 H4 75Q 34 75Q H5 H5 H 0 1 N N N 8.389 7.492 20.882 8.475 1.652 1.205 H5 75Q 35 75Q H7 H7 H 0 1 N N N 11.245 6.974 20.467 6.785 3.321 1.345 H7 75Q 36 75Q H8 H8 H 0 1 N N N 10.527 8.091 21.677 6.552 3.190 -0.415 H8 75Q 37 75Q H9 H9 H 0 1 N N N 11.502 9.229 19.671 6.081 0.970 1.627 H9 75Q 38 75Q H10 H10 H 0 1 N N N 9.762 9.580 19.942 4.819 1.899 0.783 H10 75Q 39 75Q H11 H11 H 0 1 N N N 9.478 8.230 15.704 3.301 0.896 -0.149 H11 75Q 40 75Q H12 H12 H 0 1 N N N 13.374 10.909 16.876 4.884 -3.732 -0.218 H12 75Q 41 75Q H13 H13 H 0 1 N N N 12.694 10.755 14.534 2.477 -3.314 0.040 H13 75Q 42 75Q H14 H14 H 0 1 N N N 8.672 8.801 13.991 0.683 -2.947 0.241 H14 75Q 43 75Q H15 H15 H 0 1 N N N 12.681 9.943 12.971 1.503 1.253 0.028 H15 75Q 44 75Q H16 H16 H 0 1 N N N 10.650 11.327 9.340 -3.160 0.824 -1.279 H16 75Q 45 75Q H17 H17 H 0 1 N N N 9.170 11.100 8.348 -3.501 -0.921 -1.194 H17 75Q 46 75Q H18 H18 H 0 1 N N N 10.570 12.181 11.522 -4.651 0.358 1.823 H18 75Q 47 75Q H19 H19 H 0 1 N N N 9.285 13.525 13.142 -7.037 0.849 2.322 H19 75Q 48 75Q H20 H20 H 0 1 N N N 5.667 14.441 12.585 -9.198 2.235 0.564 H20 75Q 49 75Q H21 H21 H 0 1 N N N 6.699 13.866 13.937 -9.669 0.715 -0.234 H21 75Q 50 75Q H22 H22 H 0 1 N N N 7.186 15.311 12.987 -9.318 0.732 1.511 H22 75Q 51 75Q H23 H23 H 0 1 N N N 5.783 11.934 8.784 -5.631 -0.721 -3.043 H23 75Q 52 75Q H24 H24 H 0 1 N N N 7.339 11.900 7.887 -6.174 0.944 -3.360 H24 75Q 53 75Q H25 H25 H 0 1 N N N 6.815 10.465 8.831 -4.495 0.636 -2.857 H25 75Q 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 75Q CAB CAX SING N N 1 75Q CAP OAT SING N N 2 75Q CAP CBA SING N N 3 75Q OAT CBC SING N N 4 75Q CAX CBA DOUB Y N 5 75Q CAX NAR SING Y N 6 75Q CL2 CAV SING N N 7 75Q CBA CAH SING Y N 8 75Q NAR CAU DOUB Y N 9 75Q CBC CAV DOUB Y N 10 75Q CBC CAW SING Y N 11 75Q CAV CAI SING Y N 12 75Q CAH CAG DOUB Y N 13 75Q CL1 CAW SING N N 14 75Q CAW CAJ DOUB Y N 15 75Q CAU CAG SING Y N 16 75Q CAU CAA SING N N 17 75Q CAI CAZ DOUB Y N 18 75Q CAJ CAZ SING Y N 19 75Q CAZ CAY SING N N 20 75Q CAY CAF DOUB Y N 21 75Q CAY CAK SING Y N 22 75Q CAF CAE SING Y N 23 75Q CAK CBB DOUB Y N 24 75Q CAE NAQ DOUB Y N 25 75Q CBB NAQ SING Y N 26 75Q CBB NBD SING N N 27 75Q CAN NBD SING N N 28 75Q CAN CAL SING N N 29 75Q NBD CAO SING N N 30 75Q CAL NAS SING N N 31 75Q CAO CAM SING N N 32 75Q NAS CAM SING N N 33 75Q CAN H1 SING N N 34 75Q CAN H2 SING N N 35 75Q CAL H3 SING N N 36 75Q CAL H4 SING N N 37 75Q NAS H5 SING N N 38 75Q CAM H7 SING N N 39 75Q CAM H8 SING N N 40 75Q CAO H9 SING N N 41 75Q CAO H10 SING N N 42 75Q CAK H11 SING N N 43 75Q CAE H12 SING N N 44 75Q CAF H13 SING N N 45 75Q CAJ H14 SING N N 46 75Q CAI H15 SING N N 47 75Q CAP H16 SING N N 48 75Q CAP H17 SING N N 49 75Q CAH H18 SING N N 50 75Q CAG H19 SING N N 51 75Q CAA H20 SING N N 52 75Q CAA H21 SING N N 53 75Q CAA H22 SING N N 54 75Q CAB H23 SING N N 55 75Q CAB H24 SING N N 56 75Q 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 75Q SMILES ACDLabs 12.01 "C1N(CCNC1)c2nccc(c2)c3cc(Cl)c(c(c3)Cl)OCc4ccc(C)nc4C" 75Q InChI InChI 1.03 "InChI=1S/C23H24Cl2N4O/c1-15-3-4-18(16(2)28-15)14-30-23-20(24)11-19(12-21(23)25)17-5-6-27-22(13-17)29-9-7-26-8-10-29/h3-6,11-13,26H,7-10,14H2,1-2H3" 75Q InChIKey InChI 1.03 RMXRTRBIKXITFB-UHFFFAOYSA-N 75Q SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4)c(C)n1" 75Q SMILES CACTVS 3.385 "Cc1ccc(COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4)c(C)n1" 75Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1ccc(c(n1)C)COc2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl" 75Q SMILES "OpenEye OEToolkits" 2.0.5 "Cc1ccc(c(n1)C)COc2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl" # 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 75Q "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-{3,5-dichloro-4-[(2,6-dimethylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine" 75Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "1-[4-[3,5-bis(chloranyl)-4-[(2,6-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 75Q "Create component" 2016-09-02 RCSB 75Q "Initial release" 2017-09-13 RCSB #