data_HXY # _chem_comp.id HXY _chem_comp.name "1-(4-bromobenzyl)pyrrolidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 Br N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-02 _chem_comp.pdbx_modified_date 2015-02-27 _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 240.140 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HXY _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 4urx _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 HXY C C C 0 1 Y N N 44.221 43.659 80.397 -1.803 0.138 -0.095 C HXY 1 HXY N N N 0 1 N N N 46.922 39.698 78.874 3.142 0.349 0.209 N HXY 2 HXY BR BR BR 0 0 N N N 42.998 44.809 81.292 -3.625 -0.274 0.204 BR HXY 3 HXY C1 C1 C 0 1 Y N N 44.020 43.354 79.065 -1.223 1.215 0.550 C1 HXY 4 HXY C2 C2 C 0 1 Y N N 44.937 42.549 78.415 0.109 1.516 0.332 C2 HXY 5 HXY C3 C3 C 0 1 Y N N 46.013 42.000 79.093 0.860 0.739 -0.530 C3 HXY 6 HXY C4 C4 C 0 1 N N N 46.980 41.082 78.390 2.312 1.067 -0.767 C4 HXY 7 HXY C5 C5 C 0 1 N N N 47.998 38.867 78.319 4.542 0.824 0.166 C5 HXY 8 HXY C6 C6 C 0 1 N N N 47.497 37.449 78.500 5.440 -0.391 0.464 C6 HXY 9 HXY C7 C7 C 0 1 N N N 46.020 37.548 78.638 4.467 -1.578 0.645 C7 HXY 10 HXY C8 C8 C 0 1 N N N 45.694 39.012 78.460 3.197 -1.102 -0.103 C8 HXY 11 HXY C9 C9 C 0 1 Y N N 46.170 42.299 80.437 0.281 -0.337 -1.175 C9 HXY 12 HXY C10 C10 C 0 1 Y N N 45.309 43.170 81.079 -1.049 -0.641 -0.954 C10 HXY 13 HXY H1 H1 H 0 1 N N N 43.159 43.739 78.539 -1.810 1.822 1.224 H1 HXY 14 HXY H2 H2 H 0 1 N N N 44.812 42.345 77.362 0.562 2.357 0.835 H2 HXY 15 HXY H4 H4 H 0 1 N N N 48.000 41.464 78.545 2.466 2.140 -0.655 H4 HXY 16 HXY H4A H4A H 0 1 N N N 46.747 41.086 77.315 2.593 0.763 -1.776 H4A HXY 17 HXY H5 H5 H 0 1 N N N 48.157 39.093 77.254 4.769 1.220 -0.823 H5 HXY 18 HXY H5A H5A H 0 1 N N N 48.937 39.023 78.871 4.696 1.594 0.922 H5A HXY 19 HXY H6 H6 H 0 1 N N N 47.758 36.837 77.624 6.114 -0.578 -0.372 H6 HXY 20 HXY H6A H6A H 0 1 N N N 47.936 37.002 79.404 6.009 -0.225 1.379 H6A HXY 21 HXY H7 H7 H 0 1 N N N 45.521 36.946 77.864 4.870 -2.481 0.186 H7 HXY 22 HXY H7A H7A H 0 1 N N N 45.703 37.202 79.633 4.253 -1.744 1.701 H7A HXY 23 HXY H8 H8 H 0 1 N N N 44.847 39.305 79.098 2.312 -1.611 0.278 H8 HXY 24 HXY H8A H8A H 0 1 N N N 45.456 39.235 77.410 3.300 -1.261 -1.176 H8A HXY 25 HXY H9 H9 H 0 1 N N N 46.978 41.845 80.992 0.868 -0.943 -1.849 H9 HXY 26 HXY H10 H10 H 0 1 N N N 45.489 43.462 82.103 -1.501 -1.485 -1.454 H10 HXY 27 # 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 HXY C BR SING N N 1 HXY C C1 DOUB Y N 2 HXY C C10 SING Y N 3 HXY N C4 SING N N 4 HXY N C5 SING N N 5 HXY N C8 SING N N 6 HXY C1 C2 SING Y N 7 HXY C2 C3 DOUB Y N 8 HXY C3 C4 SING N N 9 HXY C3 C9 SING Y N 10 HXY C5 C6 SING N N 11 HXY C6 C7 SING N N 12 HXY C7 C8 SING N N 13 HXY C9 C10 DOUB Y N 14 HXY C1 H1 SING N N 15 HXY C2 H2 SING N N 16 HXY C4 H4 SING N N 17 HXY C4 H4A SING N N 18 HXY C5 H5 SING N N 19 HXY C5 H5A SING N N 20 HXY C6 H6 SING N N 21 HXY C6 H6A SING N N 22 HXY C7 H7 SING N N 23 HXY C7 H7A SING N N 24 HXY C8 H8 SING N N 25 HXY C8 H8A SING N N 26 HXY C9 H9 SING N N 27 HXY C10 H10 SING N N 28 # 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 HXY SMILES ACDLabs 12.01 "Brc1ccc(cc1)CN2CCCC2" HXY InChI InChI 1.03 "InChI=1S/C11H14BrN/c12-11-5-3-10(4-6-11)9-13-7-1-2-8-13/h3-6H,1-2,7-9H2" HXY InChIKey InChI 1.03 UKJIGXJYXLVARZ-UHFFFAOYSA-N HXY SMILES_CANONICAL CACTVS 3.385 "Brc1ccc(CN2CCCC2)cc1" HXY SMILES CACTVS 3.385 "Brc1ccc(CN2CCCC2)cc1" HXY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CN2CCCC2)Br" HXY SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CN2CCCC2)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 HXY "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-bromobenzyl)pyrrolidine" HXY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[(4-bromophenyl)methyl]pyrrolidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HXY "Create component" 2014-07-02 EBI HXY "Initial release" 2015-03-04 RCSB #