data_P2Z # _chem_comp.id P2Z _chem_comp.name Promazine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N,N-dimethyl-3-(10H-phenothiazin-10-yl)propan-1-amine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-23 _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 284.419 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P2Z _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 4MA7 _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 P2Z C16 C16 C 0 1 N N N -19.112 22.469 -42.201 4.640 -0.920 1.079 C16 P2Z 1 P2Z N2 N2 N 0 1 N N N -19.628 23.337 -41.148 4.570 0.348 0.340 N2 P2Z 2 P2Z C15 C15 C 0 1 N N N -18.705 24.455 -40.992 5.871 0.685 -0.253 C15 P2Z 3 P2Z C14 C14 C 0 1 N N N -19.574 22.628 -39.885 3.520 0.302 -0.687 C14 P2Z 4 P2Z C13 C13 C 0 1 N N N -19.037 23.624 -38.875 2.151 0.198 -0.012 C13 P2Z 5 P2Z C12 C12 C 0 1 N N N -18.410 22.928 -37.691 1.058 0.150 -1.081 C12 P2Z 6 P2Z N1 N1 N 0 1 N N N -19.335 23.120 -36.627 -0.253 0.050 -0.435 N1 P2Z 7 P2Z C1 C1 C 0 1 Y N N -19.277 24.072 -35.697 -0.915 1.235 -0.125 C1 P2Z 8 P2Z C17 C17 C 0 1 Y N N -18.107 24.353 -35.038 -0.166 2.394 0.054 C17 P2Z 9 P2Z C5 C5 C 0 1 Y N N -18.066 25.313 -34.065 -0.790 3.589 0.358 C5 P2Z 10 P2Z C6 C6 C 0 1 Y N N -19.207 26.011 -33.749 -2.165 3.641 0.486 C6 P2Z 11 P2Z C7 C7 C 0 1 Y N N -20.395 25.737 -34.391 -2.919 2.496 0.312 C7 P2Z 12 P2Z C2 C2 C 0 1 Y N N -20.427 24.764 -35.369 -2.299 1.291 0.008 C2 P2Z 13 P2Z S1 S1 S 0 1 N N N -21.863 24.421 -36.170 -3.281 -0.156 -0.199 S1 P2Z 14 P2Z C3 C3 C 0 1 Y N N -21.599 22.746 -36.398 -2.116 -1.466 -0.043 C3 P2Z 15 P2Z C4 C4 C 0 1 Y N N -20.328 22.275 -36.604 -0.754 -1.224 -0.177 C4 P2Z 16 P2Z C11 C11 C 0 1 Y N N -20.045 20.937 -36.782 0.140 -2.282 -0.048 C11 P2Z 17 P2Z C10 C10 C 0 1 Y N N -21.083 20.048 -36.741 -0.322 -3.560 0.203 C10 P2Z 18 P2Z C9 C9 C 0 1 Y N N -22.366 20.501 -36.538 -1.678 -3.796 0.327 C9 P2Z 19 P2Z C8 C8 C 0 1 Y N N -22.636 21.837 -36.365 -2.570 -2.754 0.213 C8 P2Z 20 P2Z H1 H1 H 0 1 N N N -19.792 21.615 -42.339 5.377 -0.834 1.878 H1 P2Z 21 P2Z H2 H2 H 0 1 N N N -19.040 23.036 -43.141 3.664 -1.145 1.507 H2 P2Z 22 P2Z H3 H3 H 0 1 N N N -18.115 22.101 -41.917 4.932 -1.720 0.399 H3 P2Z 23 P2Z H5 H5 H 0 1 N N N -19.072 25.127 -40.202 6.140 -0.069 -0.993 H5 P2Z 24 P2Z H6 H6 H 0 1 N N N -17.711 24.074 -40.717 5.810 1.661 -0.734 H6 P2Z 25 P2Z H7 H7 H 0 1 N N N -18.636 25.008 -41.940 6.630 0.712 0.529 H7 P2Z 26 P2Z H8 H8 H 0 1 N N N -20.579 22.290 -39.592 3.561 1.210 -1.289 H8 P2Z 27 P2Z H9 H9 H 0 1 N N N -18.903 21.760 -39.961 3.677 -0.566 -1.327 H9 P2Z 28 P2Z H10 H10 H 0 1 N N N -18.278 24.254 -39.363 2.111 -0.710 0.590 H10 P2Z 29 P2Z H11 H11 H 0 1 N N N -19.865 24.256 -38.521 1.995 1.066 0.629 H11 P2Z 30 P2Z H12 H12 H 0 1 N N N -18.274 21.856 -37.898 1.098 1.057 -1.683 H12 P2Z 31 P2Z H13 H13 H 0 1 N N N -17.438 23.380 -37.446 1.214 -0.718 -1.722 H13 P2Z 32 P2Z H14 H14 H 0 1 N N N -17.208 23.810 -35.290 0.909 2.359 -0.045 H14 P2Z 33 P2Z H15 H15 H 0 1 N N N -17.141 25.522 -33.547 -0.201 4.484 0.495 H15 P2Z 34 P2Z H16 H16 H 0 1 N N N -19.172 26.780 -32.992 -2.650 4.577 0.723 H16 P2Z 35 P2Z H17 H17 H 0 1 N N N -21.293 26.279 -34.131 -3.993 2.538 0.414 H17 P2Z 36 P2Z H18 H18 H 0 1 N N N -19.032 20.601 -36.949 1.201 -2.103 -0.144 H18 P2Z 37 P2Z H19 H19 H 0 1 N N N -20.896 18.992 -36.868 0.379 -4.376 0.301 H19 P2Z 38 P2Z H20 H20 H 0 1 N N N -23.179 19.791 -36.514 -2.036 -4.796 0.521 H20 P2Z 39 P2Z H21 H21 H 0 1 N N N -23.650 22.172 -36.205 -3.629 -2.941 0.311 H21 P2Z 40 # # 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 P2Z C16 N2 SING N N 1 P2Z N2 C15 SING N N 2 P2Z N2 C14 SING N N 3 P2Z C14 C13 SING N N 4 P2Z C13 C12 SING N N 5 P2Z C12 N1 SING N N 6 P2Z C11 C10 DOUB Y N 7 P2Z C11 C4 SING Y N 8 P2Z C10 C9 SING Y N 9 P2Z N1 C4 SING N N 10 P2Z N1 C1 SING N N 11 P2Z C4 C3 DOUB Y N 12 P2Z C9 C8 DOUB Y N 13 P2Z C3 C8 SING Y N 14 P2Z C3 S1 SING N N 15 P2Z S1 C2 SING N N 16 P2Z C1 C2 DOUB Y N 17 P2Z C1 C17 SING Y N 18 P2Z C2 C7 SING Y N 19 P2Z C17 C5 DOUB Y N 20 P2Z C7 C6 DOUB Y N 21 P2Z C5 C6 SING Y N 22 P2Z C16 H1 SING N N 23 P2Z C16 H2 SING N N 24 P2Z C16 H3 SING N N 25 P2Z C15 H5 SING N N 26 P2Z C15 H6 SING N N 27 P2Z C15 H7 SING N N 28 P2Z C14 H8 SING N N 29 P2Z C14 H9 SING N N 30 P2Z C13 H10 SING N N 31 P2Z C13 H11 SING N N 32 P2Z C12 H12 SING N N 33 P2Z C12 H13 SING N N 34 P2Z C17 H14 SING N N 35 P2Z C5 H15 SING N N 36 P2Z C6 H16 SING N N 37 P2Z C7 H17 SING N N 38 P2Z C11 H18 SING N N 39 P2Z C10 H19 SING N N 40 P2Z C9 H20 SING N N 41 P2Z C8 H21 SING N N 42 # # 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 P2Z SMILES ACDLabs 12.01 "S2c1ccccc1N(c3c2cccc3)CCCN(C)C" P2Z InChI InChI 1.03 "InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3" P2Z InChIKey InChI 1.03 ZGUGWUXLJSTTMA-UHFFFAOYSA-N P2Z SMILES_CANONICAL CACTVS 3.385 "CN(C)CCCN1c2ccccc2Sc3ccccc13" P2Z SMILES CACTVS 3.385 "CN(C)CCCN1c2ccccc2Sc3ccccc13" P2Z SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)CCCN1c2ccccc2Sc3c1cccc3" P2Z SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)CCCN1c2ccccc2Sc3c1cccc3" # # 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 P2Z "SYSTEMATIC NAME" ACDLabs 12.01 "N,N-dimethyl-3-(10H-phenothiazin-10-yl)propan-1-amine" P2Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N,N-dimethyl-3-phenothiazin-10-yl-propan-1-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P2Z "Create component" 2013-08-23 RCSB P2Z "Initial release" 2014-01-22 RCSB P2Z "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id P2Z _pdbx_chem_comp_synonyms.name "N,N-dimethyl-3-(10H-phenothiazin-10-yl)propan-1-amine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##