data_RFS # _chem_comp.id RFS _chem_comp.name Br-paroxetine _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 Br N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}-4-(4-bromophenyl)piperidine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-11 _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 390.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RFS _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 6VRK _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 RFS C10 C1 C 0 1 Y N N 134.001 121.778 126.654 -3.474 1.078 -0.005 C10 RFS 1 RFS C17 C2 C 0 1 Y N N 135.906 121.801 120.479 4.101 -0.079 0.902 C17 RFS 2 RFS C20 C3 C 0 1 Y N N 134.786 123.137 118.264 3.584 1.570 -1.268 C20 RFS 3 RFS C21 C4 C 0 1 Y N N 134.692 123.714 119.526 2.691 0.570 -0.932 C21 RFS 4 RFS C01 C5 C 0 1 N N N 137.152 125.572 125.905 -2.127 -3.730 -0.092 C01 RFS 5 RFS C02 C6 C 0 1 N N N 136.825 127.033 125.597 -1.320 -5.021 -0.246 C02 RFS 6 RFS C04 C7 C 0 1 N N N 136.603 126.613 123.183 0.765 -3.819 0.045 C04 RFS 7 RFS C05 C8 C 0 1 N N S 136.128 125.204 123.601 0.019 -2.492 0.208 C05 RFS 8 RFS C06 C9 C 0 1 N N R 136.776 124.615 124.821 -1.289 -2.547 -0.585 C06 RFS 9 RFS C07 C10 C 0 1 Y N N 135.748 123.578 125.480 -2.057 -1.266 -0.380 C07 RFS 10 RFS C08 C11 C 0 1 Y N N 136.240 122.571 126.409 -2.364 -0.463 -1.463 C08 RFS 11 RFS C09 C12 C 0 1 Y N N 135.391 121.709 126.967 -3.068 0.711 -1.276 C09 RFS 12 RFS C11 C13 C 0 1 Y N N 133.518 122.752 125.759 -3.171 0.273 1.077 C11 RFS 13 RFS C12 C14 C 0 1 Y N N 134.399 123.647 125.181 -2.463 -0.899 0.889 C12 RFS 14 RFS C14 C15 C 0 1 N N N 136.434 124.257 122.415 0.889 -1.349 -0.319 C14 RFS 15 RFS C16 C16 C 0 1 Y N N 135.245 123.069 120.639 2.944 -0.252 0.156 C16 RFS 16 RFS C18 C17 C 0 1 Y N N 135.996 121.223 119.209 5.000 0.919 0.563 C18 RFS 17 RFS C19 C18 C 0 1 Y N N 135.448 121.872 118.105 4.740 1.746 -0.527 C19 RFS 18 RFS C23 C19 C 0 1 N N N 136.097 119.812 117.465 6.851 2.090 0.119 C23 RFS 19 RFS N03 N1 N 0 1 N N N 137.311 127.387 124.239 -0.079 -4.918 0.532 N03 RFS 20 RFS O15 O1 O 0 1 N N N 135.145 123.664 121.931 2.059 -1.227 0.492 O15 RFS 21 RFS O22 O2 O 0 1 N N N 135.680 121.082 116.976 5.765 2.642 -0.648 O22 RFS 22 RFS O24 O3 O 0 1 N N N 136.573 120.023 118.774 6.188 1.292 1.121 O24 RFS 23 RFS BR1 BR1 BR 0 0 N N N 132.801 120.550 127.454 -4.437 2.685 0.252 BR1 RFS 24 RFS H1 H1 H 0 1 N N N 136.330 121.298 121.335 4.298 -0.718 1.749 H1 RFS 25 RFS H2 H2 H 0 1 N N N 134.363 123.638 117.406 3.384 2.208 -2.116 H2 RFS 26 RFS H3 H3 H 0 1 N N N 134.191 124.663 119.648 1.794 0.428 -1.517 H3 RFS 27 RFS H4 H4 H 0 1 N N N 136.614 125.284 126.820 -3.041 -3.799 -0.682 H4 RFS 28 RFS H5 H5 H 0 1 N N N 138.236 125.490 126.076 -2.382 -3.582 0.957 H5 RFS 29 RFS H6 H6 H 0 1 N N N 137.315 127.680 126.339 -1.909 -5.863 0.118 H6 RFS 30 RFS H7 H7 H 0 1 N N N 135.736 127.180 125.644 -1.078 -5.174 -1.297 H7 RFS 31 RFS H8 H8 H 0 1 N N N 137.286 126.501 122.328 0.997 -3.978 -1.008 H8 RFS 32 RFS H9 H9 H 0 1 N N N 135.720 127.191 122.873 1.690 -3.789 0.621 H9 RFS 33 RFS H10 H10 H 0 1 N N N 135.039 125.233 123.752 -0.201 -2.325 1.263 H10 RFS 34 RFS H11 H11 H 0 1 N N N 137.669 124.051 124.514 -1.068 -2.674 -1.645 H11 RFS 35 RFS H12 H12 H 0 1 N N N 137.293 122.523 126.646 -2.053 -0.754 -2.456 H12 RFS 36 RFS H13 H13 H 0 1 N N N 135.754 120.960 127.655 -3.301 1.342 -2.121 H13 RFS 37 RFS H14 H14 H 0 1 N N N 132.465 122.800 125.525 -3.488 0.559 2.069 H14 RFS 38 RFS H15 H15 H 0 1 N N N 134.035 124.399 124.497 -2.222 -1.526 1.735 H15 RFS 39 RFS H16 H16 H 0 1 N N N 137.110 123.455 122.746 1.181 -1.560 -1.348 H16 RFS 40 RFS H17 H17 H 0 1 N N N 136.910 124.824 121.601 0.324 -0.417 -0.285 H17 RFS 41 RFS H18 H18 H 0 1 N N N 135.248 119.112 117.478 7.487 1.465 -0.508 H18 RFS 42 RFS H19 H19 H 0 1 N N N 136.898 119.405 116.830 7.435 2.883 0.586 H19 RFS 43 RFS H20 H20 H 0 1 N N N 138.290 127.191 124.184 0.426 -5.792 0.524 H20 RFS 44 # # 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 RFS O22 C23 SING N N 1 RFS O22 C19 SING N N 2 RFS C23 O24 SING N N 3 RFS C19 C20 DOUB Y N 4 RFS C19 C18 SING Y N 5 RFS C20 C21 SING Y N 6 RFS O24 C18 SING N N 7 RFS C18 C17 DOUB Y N 8 RFS C21 C16 DOUB Y N 9 RFS C17 C16 SING Y N 10 RFS C16 O15 SING N N 11 RFS O15 C14 SING N N 12 RFS C14 C05 SING N N 13 RFS C04 C05 SING N N 14 RFS C04 N03 SING N N 15 RFS C05 C06 SING N N 16 RFS N03 C02 SING N N 17 RFS C06 C07 SING N N 18 RFS C06 C01 SING N N 19 RFS C12 C07 DOUB Y N 20 RFS C12 C11 SING Y N 21 RFS C07 C08 SING Y N 22 RFS C02 C01 SING N N 23 RFS C11 C10 DOUB Y N 24 RFS C08 C09 DOUB Y N 25 RFS C10 C09 SING Y N 26 RFS C10 BR1 SING N N 27 RFS C17 H1 SING N N 28 RFS C20 H2 SING N N 29 RFS C21 H3 SING N N 30 RFS C01 H4 SING N N 31 RFS C01 H5 SING N N 32 RFS C02 H6 SING N N 33 RFS C02 H7 SING N N 34 RFS C04 H8 SING N N 35 RFS C04 H9 SING N N 36 RFS C05 H10 SING N N 37 RFS C06 H11 SING N N 38 RFS C08 H12 SING N N 39 RFS C09 H13 SING N N 40 RFS C11 H14 SING N N 41 RFS C12 H15 SING N N 42 RFS C14 H16 SING N N 43 RFS C14 H17 SING N N 44 RFS C23 H18 SING N N 45 RFS C23 H19 SING N N 46 RFS N03 H20 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 RFS SMILES ACDLabs 12.01 "c4(ccc(C1CCNCC1COc2cc3c(cc2)OCO3)cc4)Br" RFS InChI InChI 1.03 "InChI=1S/C19H20BrNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1" RFS InChIKey InChI 1.03 SESIBYYWBYIMLH-YOEHRIQHSA-N RFS SMILES_CANONICAL CACTVS 3.385 "Brc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3" RFS SMILES CACTVS 3.385 "Brc1ccc(cc1)[CH]2CCNC[CH]2COc3ccc4OCOc4c3" RFS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)Br" RFS SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2CCNCC2COc3ccc4c(c3)OCO4)Br" # # 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 RFS "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}-4-(4-bromophenyl)piperidine" RFS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S},4~{R})-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-bromophenyl)piperidine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RFS "Create component" 2020-02-11 RCSB RFS "Initial release" 2020-03-11 RCSB RFS "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RFS _pdbx_chem_comp_synonyms.name "(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}-4-(4-bromophenyl)piperidine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##