data_RTZ # _chem_comp.id RTZ _chem_comp.name "10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H26 N2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-10 _chem_comp.pdbx_modified_date 2012-08-03 _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 370.575 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RTZ _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 3TBG _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 RTZ CAA CAA C 0 1 N N N 13.889 -31.409 -8.564 3.557 -2.211 1.718 CAA RTZ 1 RTZ CAB CAB C 0 1 N N N 22.189 -29.272 -7.666 -0.819 5.647 0.625 CAB RTZ 2 RTZ CAC CAC C 0 1 Y N N 13.479 -24.399 -7.422 -1.501 -4.246 0.449 CAC RTZ 3 RTZ CAD CAD C 0 1 Y N N 13.796 -23.542 -6.343 -2.882 -4.274 0.430 CAD RTZ 4 RTZ CAE CAE C 0 1 N N N 17.949 -32.334 -8.997 4.702 0.221 -1.607 CAE RTZ 5 RTZ CAF CAF C 0 1 N N N 16.991 -33.419 -8.894 5.661 0.063 -0.423 CAF RTZ 6 RTZ CAG CAG C 0 1 N N N 17.611 -31.238 -7.915 3.265 0.287 -1.084 CAG RTZ 7 RTZ CAH CAH C 0 1 Y N N 14.250 -25.578 -7.673 -0.826 -3.070 0.178 CAH RTZ 8 RTZ CAI CAI C 0 1 Y N N 14.896 -23.853 -5.496 -3.592 -3.123 0.141 CAI RTZ 9 RTZ CAJ CAJ C 0 1 Y N N 20.450 -26.728 -6.492 -2.248 3.144 0.154 CAJ RTZ 10 RTZ CAK CAK C 0 1 Y N N 19.563 -26.085 -5.603 -3.142 2.111 -0.054 CAK RTZ 11 RTZ CAL CAL C 0 1 N N N 15.912 -29.711 -6.961 1.532 -0.908 0.263 CAL RTZ 12 RTZ CAM CAM C 0 1 N N N 15.620 -32.884 -9.163 5.288 -1.195 0.364 CAM RTZ 13 RTZ CAN CAN C 0 1 N N N 15.534 -28.322 -7.544 0.545 -0.879 -0.906 CAN RTZ 14 RTZ CAO CAO C 0 1 Y N N 18.510 -27.613 -7.749 -0.422 1.587 0.005 CAO RTZ 15 RTZ CAP CAP C 0 1 N N R 16.206 -30.690 -8.113 2.962 -0.978 -0.278 CAP RTZ 16 RTZ CAQ CAQ C 0 1 Y N N 19.913 -27.494 -7.561 -0.885 2.883 0.185 CAQ RTZ 17 RTZ CAR CAR C 0 1 Y N N 15.362 -25.900 -6.820 -1.531 -1.907 -0.115 CAR RTZ 18 RTZ CAS CAS C 0 1 Y N N 17.605 -26.966 -6.853 -1.319 0.545 -0.206 CAS RTZ 19 RTZ CAT CAT C 0 1 Y N N 15.675 -25.018 -5.726 -2.922 -1.938 -0.130 CAT RTZ 20 RTZ CAU CAU C 0 1 Y N N 18.159 -26.197 -5.769 -2.684 0.813 -0.233 CAU RTZ 21 RTZ NAV NAV N 0 1 N N N 15.244 -31.810 -8.155 3.904 -1.083 0.843 NAV RTZ 22 RTZ NAW NAW N 0 1 N N N 16.173 -27.078 -7.022 -0.819 -0.742 -0.390 NAW RTZ 23 RTZ SAX SAX S 0 1 N N N 21.011 -28.335 -8.701 0.258 4.197 0.453 SAX RTZ 24 RTZ SAY SAY S 0 1 N N N 17.067 -25.372 -4.609 -3.848 -0.484 -0.486 SAY RTZ 25 RTZ HAA HAA H 0 1 N N N 13.519 -30.624 -7.889 4.292 -2.287 2.520 HAA RTZ 26 RTZ HAAA HAAA H 0 0 N N N 13.916 -31.024 -9.594 2.568 -2.047 2.146 HAAA RTZ 27 RTZ HAAB HAAB H 0 0 N N N 13.219 -32.280 -8.516 3.555 -3.134 1.138 HAAB RTZ 28 RTZ HAB HAB H 0 1 N N N 22.895 -29.814 -8.312 -1.401 5.777 -0.288 HAB RTZ 29 RTZ HABA HABA H 0 0 N N N 22.744 -28.576 -7.020 -1.494 5.500 1.468 HABA RTZ 30 RTZ HABB HABB H 0 0 N N N 21.637 -29.991 -7.042 -0.210 6.534 0.797 HABB RTZ 31 RTZ HAC HAC H 0 1 N N N 12.644 -24.161 -8.065 -0.947 -5.143 0.680 HAC RTZ 32 RTZ HAD HAD H 0 1 N N N 13.206 -22.656 -6.163 -3.406 -5.194 0.641 HAD RTZ 33 RTZ HAE HAE H 0 1 N N N 18.964 -32.721 -8.824 4.937 1.140 -2.145 HAE RTZ 34 RTZ HAEA HAEA H 0 0 N N N 17.894 -31.889 -10.001 4.808 -0.632 -2.277 HAEA RTZ 35 RTZ HAF HAF H 0 1 N N N 17.235 -34.199 -9.631 6.682 -0.027 -0.791 HAF RTZ 36 RTZ HAFA HAFA H 0 0 N N N 17.028 -33.850 -7.883 5.583 0.935 0.227 HAFA RTZ 37 RTZ HAG HAG H 0 1 N N N 17.680 -31.690 -6.915 3.149 1.162 -0.445 HAG RTZ 38 RTZ HAGA HAGA H 0 0 N N N 18.332 -30.413 -8.005 2.575 0.357 -1.925 HAGA RTZ 39 RTZ HAH HAH H 0 1 N N N 13.997 -26.224 -8.501 0.254 -3.054 0.194 HAH RTZ 40 RTZ HAI HAI H 0 1 N N N 15.140 -23.199 -4.672 -4.672 -3.147 0.125 HAI RTZ 41 RTZ HAJ HAJ H 0 1 N N N 21.518 -26.639 -6.362 -2.609 4.153 0.293 HAJ RTZ 42 RTZ HAK HAK H 0 1 N N N 19.958 -25.500 -4.786 -4.203 2.315 -0.079 HAK RTZ 43 RTZ HAL HAL H 0 1 N N N 16.806 -29.612 -6.328 1.414 -0.004 0.860 HAL RTZ 44 RTZ HALA HALA H 0 0 N N N 15.076 -30.095 -6.358 1.335 -1.782 0.883 HALA RTZ 45 RTZ HAM HAM H 0 1 N N N 15.599 -32.449 -10.173 5.379 -2.068 -0.283 HAM RTZ 46 RTZ HAMA HAMA H 0 0 N N N 14.895 -33.708 -9.093 5.959 -1.303 1.216 HAMA RTZ 47 RTZ HAN HAN H 0 1 N N N 15.787 -28.365 -8.614 0.775 -0.033 -1.555 HAN RTZ 48 RTZ HANA HANA H 0 0 N N N 14.455 -28.204 -7.366 0.628 -1.805 -1.474 HANA RTZ 49 RTZ HAO HAO H 0 1 N N N 18.126 -28.195 -8.573 0.639 1.387 0.028 HAO RTZ 50 RTZ HAP HAP H 0 1 N N N 16.115 -30.148 -9.066 3.064 -1.852 -0.922 HAP RTZ 51 # 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 RTZ CAA NAV SING N N 1 RTZ CAB SAX SING N N 2 RTZ CAC CAD DOUB Y N 3 RTZ CAC CAH SING Y N 4 RTZ CAD CAI SING Y N 5 RTZ CAE CAF SING N N 6 RTZ CAE CAG SING N N 7 RTZ CAF CAM SING N N 8 RTZ CAG CAP SING N N 9 RTZ CAH CAR DOUB Y N 10 RTZ CAI CAT DOUB Y N 11 RTZ CAJ CAK DOUB Y N 12 RTZ CAJ CAQ SING Y N 13 RTZ CAK CAU SING Y N 14 RTZ CAL CAN SING N N 15 RTZ CAL CAP SING N N 16 RTZ CAM NAV SING N N 17 RTZ CAN NAW SING N N 18 RTZ CAO CAQ DOUB Y N 19 RTZ CAO CAS SING Y N 20 RTZ CAP NAV SING N N 21 RTZ CAQ SAX SING N N 22 RTZ CAR CAT SING Y N 23 RTZ CAR NAW SING N N 24 RTZ CAS CAU DOUB Y N 25 RTZ CAS NAW SING N N 26 RTZ CAT SAY SING N N 27 RTZ CAU SAY SING N N 28 RTZ CAA HAA SING N N 29 RTZ CAA HAAA SING N N 30 RTZ CAA HAAB SING N N 31 RTZ CAB HAB SING N N 32 RTZ CAB HABA SING N N 33 RTZ CAB HABB SING N N 34 RTZ CAC HAC SING N N 35 RTZ CAD HAD SING N N 36 RTZ CAE HAE SING N N 37 RTZ CAE HAEA SING N N 38 RTZ CAF HAF SING N N 39 RTZ CAF HAFA SING N N 40 RTZ CAG HAG SING N N 41 RTZ CAG HAGA SING N N 42 RTZ CAH HAH SING N N 43 RTZ CAI HAI SING N N 44 RTZ CAJ HAJ SING N N 45 RTZ CAK HAK SING N N 46 RTZ CAL HAL SING N N 47 RTZ CAL HALA SING N N 48 RTZ CAM HAM SING N N 49 RTZ CAM HAMA SING N N 50 RTZ CAN HAN SING N N 51 RTZ CAN HANA SING N N 52 RTZ CAO HAO SING N N 53 RTZ CAP HAP 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 RTZ SMILES ACDLabs 12.01 "S(c2cc1N(c3c(Sc1cc2)cccc3)CCC4N(C)CCCC4)C" RTZ InChI InChI 1.03 "InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-/m1/s1" RTZ InChIKey InChI 1.03 KLBQZWRITKRQQV-MRXNPFEDSA-N RTZ SMILES_CANONICAL CACTVS 3.370 "CSc1ccc2Sc3ccccc3N(CC[C@H]4CCCCN4C)c2c1" RTZ SMILES CACTVS 3.370 "CSc1ccc2Sc3ccccc3N(CC[CH]4CCCCN4C)c2c1" RTZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[N@]1CCCC[C@@H]1CCN2c3ccccc3Sc4c2cc(cc4)SC" RTZ SMILES "OpenEye OEToolkits" 1.7.2 "CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC" # 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 RTZ "SYSTEMATIC NAME" ACDLabs 12.01 "10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine" RTZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "10-[2-[(1S,2R)-1-methylpiperidin-2-yl]ethyl]-2-methylsulfanyl-phenothiazine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RTZ "Create component" 2011-08-10 RCSB #