data_LZU # _chem_comp.id LZU _chem_comp.name "10-{2-[(2S)-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 Thioridazine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-27 _chem_comp.pdbx_modified_date 2020-06-17 _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 370.575 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LZU _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 4I1R _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 LZU CAA CAA C 0 1 N N N -28.917 -13.165 23.913 3.735 1.805 1.726 CAA RTZ 1 LZU CAB CAB C 0 1 N N N -29.909 -19.823 21.318 -1.671 -5.536 0.595 CAB RTZ 2 LZU CAC CAC C 0 1 Y N N -27.577 -12.124 17.787 -0.858 4.360 0.426 CAC RTZ 3 LZU CAD CAD C 0 1 Y N N -26.182 -11.945 17.679 -2.220 4.594 0.410 CAD RTZ 4 LZU CAE CAE C 0 1 N N N -32.639 -13.243 21.885 4.745 -0.702 -1.587 CAE RTZ 5 LZU CAF CAF C 0 1 N N N -32.209 -12.347 22.985 5.707 -0.596 -0.401 CAF RTZ 6 LZU CAG CAG C 0 1 N N N -31.561 -13.819 21.057 3.304 -0.681 -1.069 CAG RTZ 7 LZU CAH CAH C 0 1 Y N N -28.053 -13.329 18.329 -0.368 3.095 0.161 CAH RTZ 8 LZU CAI CAI C 0 1 Y N N -25.298 -12.941 18.065 -3.095 3.560 0.131 CAI RTZ 9 LZU CAJ CAJ C 0 1 Y N N -25.795 -19.167 20.520 -2.707 -2.843 0.141 CAJ RTZ 10 LZU CAK CAK C 0 1 Y N N -25.005 -18.085 20.123 -3.435 -1.686 -0.063 CAK RTZ 11 LZU CAL CAL C 0 1 N N N -29.251 -14.660 20.999 1.641 0.618 0.269 CAL RTZ 12 LZU CAM CAM C 0 1 N N N -31.058 -12.911 23.767 5.407 0.685 0.381 CAM RTZ 13 LZU CAN CAN C 0 1 N N N -29.208 -15.437 19.617 0.659 0.717 -0.901 CAN RTZ 14 LZU CAO CAO C 0 1 Y N N -27.830 -17.857 20.130 -0.666 -1.577 0.012 CAO RTZ 15 LZU CAP CAP C 0 1 N N S -30.400 -14.377 21.857 3.073 0.602 -0.268 CAP RTZ 16 LZU CAQ CAQ C 0 1 Y N N -27.212 -19.075 20.506 -1.319 -2.790 0.179 CAQ RTZ 17 LZU CAR CAR C 0 1 Y N N -27.144 -14.348 18.769 -1.239 2.047 -0.117 CAR RTZ 18 LZU CAS CAS C 0 1 Y N N -27.037 -16.718 19.733 -1.395 -0.411 -0.195 CAS RTZ 19 LZU CAT CAT C 0 1 Y N N -25.792 -14.185 18.665 -2.611 2.286 -0.134 CAT RTZ 20 LZU CAU CAU C 0 1 Y N N -25.677 -16.821 19.751 -2.787 -0.470 -0.229 CAU RTZ 21 LZU NAV NAV N 0 1 N N N -29.979 -13.409 22.902 4.017 0.656 0.855 NAV RTZ 22 LZU NAW NAW N 0 1 N N N -27.751 -15.570 19.223 -0.710 0.787 -0.384 NAW RTZ 23 LZU SAX SAX S 0 1 N N N -28.272 -20.430 20.992 -0.387 -4.263 0.440 SAX RTZ 24 LZU SAY SAY S 0 1 N N N -24.767 -15.373 19.476 -3.745 0.985 -0.478 SAY RTZ 25 LZU H1 H1 H 0 1 N N N -29.125 -12.225 24.445 2.774 1.658 2.220 H1 RTZ 26 LZU H2 H2 H 0 1 N N N -28.898 -13.997 24.632 4.520 1.893 2.477 H2 RTZ 27 LZU H3 H3 H 0 1 N N N -27.942 -13.093 23.410 3.700 2.715 1.127 H3 RTZ 28 LZU H4 H4 H 0 1 N N N -30.558 -20.659 21.617 -2.320 -5.296 1.437 H4 RTZ 29 LZU H5 H5 H 0 1 N N N -29.870 -19.081 22.129 -2.261 -5.570 -0.321 H5 RTZ 30 LZU H6 H6 H 0 1 N N N -30.313 -19.352 20.410 -1.203 -6.506 0.762 H6 RTZ 31 LZU H7 H7 H 0 1 N N N -28.261 -11.354 17.461 -0.175 5.168 0.641 H7 RTZ 32 LZU H8 H8 H 0 1 N N N -25.795 -11.015 17.289 -2.600 5.583 0.616 H8 RTZ 33 LZU H9 H9 H 0 1 N N N -33.301 -12.667 21.222 4.902 0.141 -2.260 H9 RTZ 34 LZU H10 H10 H 0 1 N N N -33.202 -14.076 22.331 4.927 -1.634 -2.122 H10 RTZ 35 LZU H11 H11 H 0 1 N N N -31.904 -11.381 22.555 5.577 -1.459 0.252 H11 RTZ 36 LZU H12 H12 H 0 1 N N N -33.058 -12.193 23.667 6.734 -0.567 -0.766 H12 RTZ 37 LZU H13 H13 H 0 1 N N N -31.176 -13.031 20.393 2.614 -0.713 -1.912 H13 RTZ 38 LZU H14 H14 H 0 1 N N N -31.987 -14.633 20.452 3.136 -1.546 -0.427 H14 RTZ 39 LZU H15 H15 H 0 1 N N N -29.117 -13.491 18.416 0.698 2.919 0.169 H15 RTZ 40 LZU H16 H16 H 0 1 N N N -24.237 -12.800 17.923 -4.159 3.744 0.119 H16 RTZ 41 LZU H17 H17 H 0 1 N N N -25.323 -20.084 20.841 -3.217 -3.787 0.270 H17 RTZ 42 LZU H18 H18 H 0 1 N N N -23.929 -18.170 20.089 -4.514 -1.729 -0.093 H18 RTZ 43 LZU H19 H19 H 0 1 N N N -28.555 -15.214 21.647 1.509 1.476 0.927 H19 RTZ 44 LZU H20 H20 H 0 1 N N N -28.830 -13.670 20.770 1.451 -0.300 0.825 H20 RTZ 45 LZU H21 H21 H 0 1 N N N -31.426 -13.743 24.386 6.081 0.756 1.234 H21 RTZ 46 LZU H22 H22 H 0 1 N N N -30.653 -12.122 24.417 5.551 1.549 -0.269 H22 RTZ 47 LZU H23 H23 H 0 1 N N N -29.756 -14.871 18.849 0.875 1.614 -1.481 H23 RTZ 48 LZU H24 H24 H 0 1 N N N -29.660 -16.433 19.731 0.763 -0.162 -1.538 H24 RTZ 49 LZU H25 H25 H 0 1 N N N -28.907 -17.780 20.140 0.413 -1.538 0.042 H25 RTZ 50 LZU H26 H26 H 0 1 N N N -30.727 -15.308 22.344 3.229 1.466 -0.914 H26 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 LZU CAD CAC DOUB Y N 1 LZU CAD CAI SING Y N 2 LZU CAC CAH SING Y N 3 LZU CAI CAT DOUB Y N 4 LZU CAH CAR DOUB Y N 5 LZU CAT CAR SING Y N 6 LZU CAT SAY SING N N 7 LZU CAR NAW SING N N 8 LZU NAW CAN SING N N 9 LZU NAW CAS SING N N 10 LZU SAY CAU SING N N 11 LZU CAN CAL SING N N 12 LZU CAS CAU DOUB Y N 13 LZU CAS CAO SING Y N 14 LZU CAU CAK SING Y N 15 LZU CAK CAJ DOUB Y N 16 LZU CAO CAQ DOUB Y N 17 LZU CAQ CAJ SING Y N 18 LZU CAQ SAX SING N N 19 LZU SAX CAB SING N N 20 LZU CAL CAP SING N N 21 LZU CAG CAP SING N N 22 LZU CAG CAE SING N N 23 LZU CAP NAV SING N N 24 LZU CAE CAF SING N N 25 LZU NAV CAM SING N N 26 LZU NAV CAA SING N N 27 LZU CAF CAM SING N N 28 LZU CAA H1 SING N N 29 LZU CAA H2 SING N N 30 LZU CAA H3 SING N N 31 LZU CAB H4 SING N N 32 LZU CAB H5 SING N N 33 LZU CAB H6 SING N N 34 LZU CAC H7 SING N N 35 LZU CAD H8 SING N N 36 LZU CAE H9 SING N N 37 LZU CAE H10 SING N N 38 LZU CAF H11 SING N N 39 LZU CAF H12 SING N N 40 LZU CAG H13 SING N N 41 LZU CAG H14 SING N N 42 LZU CAH H15 SING N N 43 LZU CAI H16 SING N N 44 LZU CAJ H17 SING N N 45 LZU CAK H18 SING N N 46 LZU CAL H19 SING N N 47 LZU CAL H20 SING N N 48 LZU CAM H21 SING N N 49 LZU CAM H22 SING N N 50 LZU CAN H23 SING N N 51 LZU CAN H24 SING N N 52 LZU CAO H25 SING N N 53 LZU CAP H26 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 LZU SMILES ACDLabs 12.01 "S(c2cc1N(c3c(Sc1cc2)cccc3)CCC4N(C)CCCC4)C" LZU 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-/m0/s1" LZU InChIKey InChI 1.03 KLBQZWRITKRQQV-INIZCTEOSA-N LZU SMILES_CANONICAL CACTVS 3.370 "CSc1ccc2Sc3ccccc3N(CC[C@@H]4CCCCN4C)c2c1" LZU SMILES CACTVS 3.370 "CSc1ccc2Sc3ccccc3N(CC[CH]4CCCCN4C)c2c1" LZU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1CCCC[C@H]1CCN2c3ccccc3Sc4c2cc(cc4)SC" LZU SMILES "OpenEye OEToolkits" 1.7.6 "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 LZU "SYSTEMATIC NAME" ACDLabs 12.01 "10-{2-[(2S)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine" LZU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "10-[2-[(2S)-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 LZU "Create component" 2012-11-27 RCSB LZU "Initial release" 2013-08-28 RCSB LZU "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LZU _pdbx_chem_comp_synonyms.name Thioridazine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##