data_PMZ # _chem_comp.id PMZ _chem_comp.name "1-[10-(3-DIMETHYLAMINO-PROPYL)-10H-PHENOTHIAZIN-2-YL]-ETHANONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ACETYLPROMAZINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-06-20 _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 326.456 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PMZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1LVJ _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 PMZ S5 S5 S 0 1 N N N -21.985 8.802 6.099 -1.428 0.339 -3.128 S5 PMZ 1 PMZ N1 N1 N 0 1 N N N -24.815 7.955 6.477 0.433 0.459 -0.699 N1 PMZ 2 PMZ C1 C1 C 0 1 Y N N -24.577 7.135 8.732 -1.306 0.136 0.903 C1 PMZ 3 PMZ C2 C2 C 0 1 Y N N -23.757 6.912 9.846 -2.655 -0.063 1.226 C2 PMZ 4 PMZ C3 C3 C 0 1 Y N N -22.413 7.271 9.810 -3.607 -0.139 0.202 C3 PMZ 5 PMZ C4 C4 C 0 1 Y N N -21.880 7.849 8.663 -3.215 -0.015 -1.108 C4 PMZ 6 PMZ C5 C5 C 0 1 Y N N -22.685 8.073 7.549 -1.871 0.186 -1.433 C5 PMZ 7 PMZ C6 C6 C 0 1 Y N N -24.039 7.718 7.576 -0.917 0.255 -0.417 C6 PMZ 8 PMZ C7 C7 C 0 1 Y N N -22.913 7.732 5.046 0.292 -0.013 -3.079 C7 PMZ 9 PMZ C8 C8 C 0 1 Y N N -22.323 7.193 3.899 0.931 -0.396 -4.255 C8 PMZ 10 PMZ C9 C9 C 0 1 Y N N -23.063 6.350 3.065 2.282 -0.684 -4.256 C9 PMZ 11 PMZ C10 C10 C 0 1 Y N N -24.393 6.052 3.379 3.009 -0.594 -3.083 C10 PMZ 12 PMZ C11 C11 C 0 1 Y N N -24.976 6.594 4.525 2.384 -0.215 -1.911 C11 PMZ 13 PMZ C12 C12 C 0 1 Y N N -24.243 7.428 5.358 1.025 0.078 -1.902 C12 PMZ 14 PMZ CA1 CA1 C 0 1 N N N -26.294 7.971 6.597 1.271 1.097 0.319 CA1 PMZ 15 PMZ CB1 CB1 C 0 1 N N N -26.997 6.615 6.939 1.868 0.026 1.233 CB1 PMZ 16 PMZ CG CG C 0 1 N N N -27.932 6.091 5.796 2.742 0.693 2.297 CG PMZ 17 PMZ ND ND N 0 1 N N N -28.480 4.717 5.929 3.315 -0.335 3.175 ND PMZ 18 PMZ CE1 CE1 C 0 1 N N N -27.534 3.821 6.643 4.139 0.367 4.168 CE1 PMZ 19 PMZ CE2 CE2 C 0 1 N N N -28.858 4.165 4.582 2.194 -0.937 3.908 CE2 PMZ 20 PMZ CA2 CA2 C 0 1 N N N -24.320 6.280 11.087 -3.066 -0.193 2.628 CA2 PMZ 21 PMZ CB2 CB2 C 0 1 N N N -25.660 5.585 11.092 -4.518 -0.408 2.970 CB2 PMZ 22 PMZ OB3 OB3 O 0 1 N N N -23.654 6.272 12.110 -2.238 -0.127 3.512 OB3 PMZ 23 PMZ H1 H1 H 0 1 N N N -25.618 6.856 8.765 -0.567 0.194 1.689 H1 PMZ 24 PMZ H3 H3 H 0 1 N N N -21.784 7.098 10.671 -4.649 -0.294 0.442 H3 PMZ 25 PMZ H4 H4 H 0 1 N N N -20.845 8.126 8.638 -3.952 -0.074 -1.894 H4 PMZ 26 PMZ H8 H8 H 0 1 N N N -21.296 7.424 3.659 0.367 -0.468 -5.174 H8 PMZ 27 PMZ H9 H9 H 0 1 N N N -22.609 5.932 2.178 2.771 -0.978 -5.173 H9 PMZ 28 PMZ H10 H10 H 0 1 N N N -24.967 5.402 2.737 4.065 -0.821 -3.084 H10 PMZ 29 PMZ H11 H11 H 0 1 N N N -25.994 6.374 4.764 2.954 -0.147 -0.996 H11 PMZ 30 PMZ HA11 1HA1 H 0 0 N N N -26.702 8.324 5.668 0.664 1.783 0.910 HA11 PMZ 31 PMZ HA12 2HA1 H 0 0 N N N -26.548 8.676 7.359 2.075 1.650 -0.166 HA12 PMZ 32 PMZ HB11 1HB1 H 0 0 N N N -27.590 6.761 7.827 2.474 -0.659 0.642 HB11 PMZ 33 PMZ HB12 2HB1 H 0 0 N N N -26.254 5.876 7.150 1.063 -0.526 1.719 HB12 PMZ 34 PMZ HG1 HG1 H 0 1 N N N -27.374 6.124 4.877 2.136 1.379 2.888 HG1 PMZ 35 PMZ HG2 HG2 H 0 1 N N N -28.754 6.768 5.703 3.547 1.245 1.812 HG2 PMZ 36 PMZ HE11 1HE1 H 0 0 N N N -27.649 2.811 6.281 4.589 -0.357 4.846 HE11 PMZ 37 PMZ HE12 2HE1 H 0 0 N N N -27.736 3.853 7.703 4.926 0.924 3.658 HE12 PMZ 38 PMZ HE13 3HE1 H 0 0 N N N -26.520 4.156 6.457 3.515 1.057 4.735 HE13 PMZ 39 PMZ HE21 1HE2 H 0 0 N N N -29.823 4.551 4.285 1.550 -1.473 3.211 HE21 PMZ 40 PMZ HE22 2HE2 H 0 0 N N N -28.902 3.087 4.626 2.578 -1.632 4.655 HE22 PMZ 41 PMZ HE23 3HE2 H 0 0 N N N -28.117 4.464 3.853 1.620 -0.153 4.403 HE23 PMZ 42 PMZ HB21 1HB2 H 0 0 N N N -25.951 5.368 12.107 -4.630 -0.480 4.052 HB21 PMZ 43 PMZ HB22 2HB2 H 0 0 N N N -25.578 4.661 10.533 -5.107 0.430 2.599 HB22 PMZ 44 PMZ HB23 3HB2 H 0 0 N N N -26.399 6.225 10.630 -4.868 -1.330 2.506 HB23 PMZ 45 # # 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 PMZ S5 C5 SING N N 1 PMZ S5 C7 SING N N 2 PMZ N1 C6 SING N N 3 PMZ N1 C12 SING N N 4 PMZ N1 CA1 SING N N 5 PMZ C1 C2 DOUB Y N 6 PMZ C1 C6 SING Y N 7 PMZ C1 H1 SING N N 8 PMZ C2 C3 SING Y N 9 PMZ C2 CA2 SING N N 10 PMZ C3 C4 DOUB Y N 11 PMZ C3 H3 SING N N 12 PMZ C4 C5 SING Y N 13 PMZ C4 H4 SING N N 14 PMZ C5 C6 DOUB Y N 15 PMZ C7 C8 DOUB Y N 16 PMZ C7 C12 SING Y N 17 PMZ C8 C9 SING Y N 18 PMZ C8 H8 SING N N 19 PMZ C9 C10 DOUB Y N 20 PMZ C9 H9 SING N N 21 PMZ C10 C11 SING Y N 22 PMZ C10 H10 SING N N 23 PMZ C11 C12 DOUB Y N 24 PMZ C11 H11 SING N N 25 PMZ CA1 CB1 SING N N 26 PMZ CA1 HA11 SING N N 27 PMZ CA1 HA12 SING N N 28 PMZ CB1 CG SING N N 29 PMZ CB1 HB11 SING N N 30 PMZ CB1 HB12 SING N N 31 PMZ CG ND SING N N 32 PMZ CG HG1 SING N N 33 PMZ CG HG2 SING N N 34 PMZ ND CE1 SING N N 35 PMZ ND CE2 SING N N 36 PMZ CE1 HE11 SING N N 37 PMZ CE1 HE12 SING N N 38 PMZ CE1 HE13 SING N N 39 PMZ CE2 HE21 SING N N 40 PMZ CE2 HE22 SING N N 41 PMZ CE2 HE23 SING N N 42 PMZ CA2 CB2 SING N N 43 PMZ CA2 OB3 DOUB N N 44 PMZ CB2 HB21 SING N N 45 PMZ CB2 HB22 SING N N 46 PMZ CB2 HB23 SING N N 47 # # 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 PMZ SMILES ACDLabs 10.04 "O=C(c2cc1N(c3c(Sc1cc2)cccc3)CCCN(C)C)C" PMZ SMILES_CANONICAL CACTVS 3.341 "CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(C)=O" PMZ SMILES CACTVS 3.341 "CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(C)=O" PMZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)c1ccc2c(c1)N(c3ccccc3S2)CCCN(C)C" PMZ SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)c1ccc2c(c1)N(c3ccccc3S2)CCCN(C)C" PMZ InChI InChI 1.03 "InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3" PMZ InChIKey InChI 1.03 NOSIYYJFMPDDSA-UHFFFAOYSA-N # # 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 PMZ "SYSTEMATIC NAME" ACDLabs 10.04 "1-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethanone" PMZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[10-(3-dimethylaminopropyl)phenothiazin-2-yl]ethanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PMZ "Create component" 2002-06-20 RCSB PMZ "Modify descriptor" 2011-06-04 RCSB PMZ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PMZ _pdbx_chem_comp_synonyms.name ACETYLPROMAZINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##