data_BUW # _chem_comp.id BUW _chem_comp.name R-ethopropazine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H24 N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-14 _chem_comp.pdbx_modified_date 2017-12-08 _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 312.472 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BUW _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 6EQP _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 BUW C01 C1 C 0 1 Y N N 42.487 -16.220 41.589 -0.786 1.247 -0.066 C01 BUW 1 BUW C02 C2 C 0 1 Y N N 42.469 -17.087 40.489 0.162 2.220 0.237 C02 BUW 2 BUW C03 C3 C 0 1 Y N N 43.259 -16.826 39.371 -0.219 3.537 0.406 C03 BUW 3 BUW C04 C4 C 0 1 Y N N 44.069 -15.694 39.339 -1.547 3.898 0.275 C04 BUW 4 BUW C05 C5 C 0 1 Y N N 44.094 -14.826 40.426 -2.497 2.940 -0.023 C05 BUW 5 BUW C06 C6 C 0 1 Y N N 43.311 -15.086 41.548 -2.122 1.614 -0.198 C06 BUW 6 BUW C08 C7 C 0 1 Y N N 41.661 -14.168 43.398 -2.558 -1.115 -0.188 C08 BUW 7 BUW C09 C8 C 0 1 Y N N 40.956 -13.092 43.937 -3.333 -2.252 -0.005 C09 BUW 8 BUW C10 C9 C 0 1 Y N N 39.621 -13.252 44.313 -2.734 -3.457 0.315 C10 BUW 9 BUW C11 C10 C 0 1 Y N N 38.995 -14.486 44.150 -1.361 -3.531 0.452 C11 BUW 10 BUW C12 C11 C 0 1 Y N N 39.697 -15.565 43.612 -0.583 -2.403 0.271 C12 BUW 11 BUW C13 C12 C 0 1 Y N N 41.031 -15.408 43.226 -1.178 -1.186 -0.052 C13 BUW 12 BUW N14 N1 N 0 1 N N N 41.730 -16.461 42.707 -0.365 -0.069 -0.235 N14 BUW 13 BUW S07 S1 S 0 1 N N N 43.359 -13.962 42.920 -3.352 0.411 -0.566 S07 BUW 14 BUW C15 C13 C 0 1 N N N 41.449 -17.831 43.173 1.026 -0.296 -0.633 C15 BUW 15 BUW C16 C14 C 0 1 N N R 42.667 -18.786 43.340 1.931 -0.197 0.596 C16 BUW 16 BUW C17 C15 C 0 1 N N N 43.530 -18.361 44.554 1.622 -1.352 1.551 C17 BUW 17 BUW C19 C16 C 0 1 N N N 43.294 -21.113 44.061 3.573 -1.451 -0.667 C19 BUW 18 BUW C20 C17 C 0 1 N N N 43.650 -22.477 43.447 5.077 -1.635 -0.877 C20 BUW 19 BUW C21 C18 C 0 1 N N N 42.067 -20.709 41.869 3.747 0.959 -0.511 C21 BUW 20 BUW C22 C19 C 0 1 N N N 40.772 -21.504 41.621 3.964 2.071 0.517 C22 BUW 21 BUW N18 N2 N 0 1 N N N 42.275 -20.264 43.308 3.337 -0.272 0.177 N18 BUW 22 BUW H1 H1 H 0 1 N N N 41.839 -17.964 40.507 1.201 1.943 0.341 H1 BUW 23 BUW H2 H2 H 0 1 N N N 43.243 -17.502 38.529 0.522 4.286 0.642 H2 BUW 24 BUW H3 H3 H 0 1 N N N 44.678 -15.490 38.471 -1.841 4.929 0.406 H3 BUW 25 BUW H4 H4 H 0 1 N N N 44.722 -13.948 40.400 -3.534 3.223 -0.125 H4 BUW 26 BUW H5 H5 H 0 1 N N N 41.442 -12.136 44.063 -4.406 -2.196 -0.112 H5 BUW 27 BUW H6 H6 H 0 1 N N N 39.074 -12.420 44.730 -3.340 -4.340 0.457 H6 BUW 28 BUW H7 H7 H 0 1 N N N 37.962 -14.608 44.441 -0.895 -4.472 0.702 H7 BUW 29 BUW H8 H8 H 0 1 N N N 39.210 -16.521 43.494 0.489 -2.466 0.380 H8 BUW 30 BUW H9 H9 H 0 1 N N N 40.952 -17.753 44.151 1.121 -1.288 -1.076 H9 BUW 31 BUW H10 H10 H 0 1 N N N 40.762 -18.293 42.449 1.323 0.457 -1.364 H10 BUW 32 BUW H11 H11 H 0 1 N N N 43.297 -18.621 42.454 1.753 0.751 1.103 H11 BUW 33 BUW H12 H12 H 0 1 N N N 44.384 -19.047 44.655 1.901 -2.296 1.083 H12 BUW 34 BUW H13 H13 H 0 1 N N N 43.899 -17.336 44.401 2.188 -1.222 2.474 H13 BUW 35 BUW H14 H14 H 0 1 N N N 42.920 -18.398 45.468 0.555 -1.360 1.778 H14 BUW 36 BUW H15 H15 H 0 1 N N N 44.223 -20.529 44.136 3.086 -1.310 -1.632 H15 BUW 37 BUW H16 H16 H 0 1 N N N 42.894 -21.296 45.069 3.163 -2.335 -0.178 H16 BUW 38 BUW H17 H17 H 0 1 N N N 44.390 -22.984 44.083 5.564 -1.776 0.088 H17 BUW 39 BUW H18 H18 H 0 1 N N N 42.743 -23.095 43.376 5.252 -2.510 -1.503 H18 BUW 40 BUW H19 H19 H 0 1 N N N 44.072 -22.328 42.442 5.487 -0.751 -1.365 H19 BUW 41 BUW H20 H20 H 0 1 N N N 42.918 -21.343 41.580 2.969 1.260 -1.213 H20 BUW 42 BUW H21 H21 H 0 1 N N N 42.045 -19.812 41.233 4.676 0.780 -1.054 H21 BUW 43 BUW H22 H22 H 0 1 N N N 40.709 -21.781 40.558 4.178 3.007 0.001 H22 BUW 44 BUW H23 H23 H 0 1 N N N 40.777 -22.415 42.237 3.065 2.187 1.122 H23 BUW 45 BUW H24 H24 H 0 1 N N N 39.904 -20.884 41.890 4.804 1.811 1.161 H24 BUW 46 # 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 BUW C04 C03 DOUB Y N 1 BUW C04 C05 SING Y N 2 BUW C03 C02 SING Y N 3 BUW C05 C06 DOUB Y N 4 BUW C02 C01 DOUB Y N 5 BUW C06 C01 SING Y N 6 BUW C06 S07 SING N N 7 BUW C01 N14 SING N N 8 BUW C22 C21 SING N N 9 BUW C21 N18 SING N N 10 BUW N14 C15 SING N N 11 BUW N14 C13 SING N N 12 BUW S07 C08 SING N N 13 BUW C15 C16 SING N N 14 BUW C13 C08 DOUB Y N 15 BUW C13 C12 SING Y N 16 BUW N18 C16 SING N N 17 BUW N18 C19 SING N N 18 BUW C16 C17 SING N N 19 BUW C08 C09 SING Y N 20 BUW C20 C19 SING N N 21 BUW C12 C11 DOUB Y N 22 BUW C09 C10 DOUB Y N 23 BUW C11 C10 SING Y N 24 BUW C02 H1 SING N N 25 BUW C03 H2 SING N N 26 BUW C04 H3 SING N N 27 BUW C05 H4 SING N N 28 BUW C09 H5 SING N N 29 BUW C10 H6 SING N N 30 BUW C11 H7 SING N N 31 BUW C12 H8 SING N N 32 BUW C15 H9 SING N N 33 BUW C15 H10 SING N N 34 BUW C16 H11 SING N N 35 BUW C17 H12 SING N N 36 BUW C17 H13 SING N N 37 BUW C17 H14 SING N N 38 BUW C19 H15 SING N N 39 BUW C19 H16 SING N N 40 BUW C20 H17 SING N N 41 BUW C20 H18 SING N N 42 BUW C20 H19 SING N N 43 BUW C21 H20 SING N N 44 BUW C21 H21 SING N N 45 BUW C22 H22 SING N N 46 BUW C22 H23 SING N N 47 BUW C22 H24 SING N N 48 # 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 BUW InChI InChI 1.03 "InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3/t15-/m1/s1" BUW InChIKey InChI 1.03 CDOZDBSBBXSXLB-OAHLLOKOSA-N BUW SMILES_CANONICAL CACTVS 3.385 "CCN(CC)[C@H](C)CN1c2ccccc2Sc3ccccc13" BUW SMILES CACTVS 3.385 "CCN(CC)[CH](C)CN1c2ccccc2Sc3ccccc13" BUW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN(CC)[C@H](C)CN1c2ccccc2Sc3c1cccc3" BUW SMILES "OpenEye OEToolkits" 2.0.6 "CCN(CC)C(C)CN1c2ccccc2Sc3c1cccc3" # 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 BUW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-~{N},~{N}-diethyl-1-phenothiazin-10-yl-propan-2-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 BUW "Create component" 2017-10-14 RCSB BUW "Initial release" 2017-12-13 RCSB #