data_8LZ # _chem_comp.id 8LZ _chem_comp.name "(2~{S})-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-02-10 _chem_comp.pdbx_modified_date 2018-02-23 _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 206.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8LZ _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 5N39 _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 8LZ C4 C1 C 0 1 Y N N -13.085 24.551 -25.695 -0.258 1.046 0.293 C4 8LZ 1 8LZ C5 C2 C 0 1 Y N N -12.708 25.805 -26.181 0.811 0.178 0.177 C5 8LZ 2 8LZ C6 C3 C 0 1 Y N N -13.533 26.898 -25.929 0.592 -1.159 -0.096 C6 8LZ 3 8LZ C7 C4 C 0 1 Y N N -14.697 26.766 -25.185 -0.697 -1.633 -0.255 C7 8LZ 4 8LZ C8 C5 C 0 1 N N S -11.444 25.984 -26.990 2.218 0.691 0.348 C8 8LZ 5 8LZ C9 C6 C 0 1 N N N -9.300 24.798 -26.695 4.134 -0.747 0.250 C9 8LZ 6 8LZ C10 C7 C 0 1 N N N -9.733 24.703 -28.152 4.345 0.397 -0.772 C10 8LZ 7 8LZ C11 C8 C 0 1 N N N -11.221 25.002 -28.150 2.887 0.858 -1.033 C11 8LZ 8 8LZ N N1 N 1 1 N N N -10.225 25.820 -26.090 3.020 -0.288 1.106 N 8LZ 9 8LZ C3 C9 C 0 1 Y N N -14.260 24.401 -24.968 -1.554 0.578 0.136 C3 8LZ 10 8LZ O O1 O 0 1 N N N -14.594 23.141 -24.533 -2.597 1.442 0.265 O 8LZ 11 8LZ C2 C10 C 0 1 Y N N -15.059 25.521 -24.683 -1.774 -0.767 -0.141 C2 8LZ 12 8LZ O1 O2 O 0 1 N N N -16.153 25.456 -23.846 -3.037 -1.246 -0.306 O1 8LZ 13 8LZ C1 C11 C 0 1 N N N -16.345 24.212 -23.123 -4.105 -0.429 0.185 C1 8LZ 14 8LZ C C12 C 0 1 N N N -15.928 23.040 -23.976 -3.856 1.015 -0.267 C 8LZ 15 8LZ H1 H1 H 0 1 N N N -12.459 23.692 -25.885 -0.085 2.090 0.510 H1 8LZ 16 8LZ H2 H2 H 0 1 N N N -13.262 27.867 -26.320 1.430 -1.835 -0.185 H2 8LZ 17 8LZ H3 H3 H 0 1 N N N -15.320 27.628 -24.996 -0.865 -2.678 -0.468 H3 8LZ 18 8LZ H4 H4 H 0 1 N N N -11.435 27.005 -27.400 2.204 1.645 0.874 H4 8LZ 19 8LZ H5 H5 H 0 1 N N N -9.413 23.826 -26.192 3.863 -1.670 -0.263 H5 8LZ 20 8LZ H6 H6 H 0 1 N N N -8.254 25.130 -26.622 5.034 -0.896 0.847 H6 8LZ 21 8LZ H8 H7 H 0 1 N N N -9.544 23.693 -28.545 4.938 1.203 -0.340 H8 8LZ 22 8LZ H7 H8 H 0 1 N N N -9.193 25.441 -28.763 4.806 0.023 -1.687 H7 8LZ 23 8LZ H9 H9 H 0 1 N N N -11.522 25.460 -29.104 2.407 0.219 -1.773 H9 8LZ 24 8LZ H10 H10 H 0 1 N N N -11.798 24.079 -27.988 2.863 1.901 -1.348 H10 8LZ 25 8LZ H11 H11 H 0 1 N N N -9.749 26.696 -26.008 3.388 0.147 1.939 H11 8LZ 26 8LZ H12 H12 H 0 1 N N N -10.517 25.513 -25.184 2.442 -1.074 1.362 H12 8LZ 27 8LZ H13 H13 H 0 1 N N N -17.407 24.107 -22.857 -5.054 -0.783 -0.218 H13 8LZ 28 8LZ H14 H14 H 0 1 N N N -15.737 24.228 -22.206 -4.129 -0.470 1.274 H14 8LZ 29 8LZ H16 H15 H 0 1 N N N -16.641 22.951 -24.809 -4.651 1.659 0.108 H16 8LZ 30 8LZ H15 H16 H 0 1 N N N -15.973 22.132 -23.357 -3.829 1.059 -1.356 H15 8LZ 31 # 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 8LZ C10 C11 SING N N 1 8LZ C10 C9 SING N N 2 8LZ C11 C8 SING N N 3 8LZ C8 C5 SING N N 4 8LZ C8 N SING N N 5 8LZ C9 N SING N N 6 8LZ C5 C6 DOUB Y N 7 8LZ C5 C4 SING Y N 8 8LZ C6 C7 SING Y N 9 8LZ C4 C3 DOUB Y N 10 8LZ C7 C2 DOUB Y N 11 8LZ C3 C2 SING Y N 12 8LZ C3 O SING N N 13 8LZ C2 O1 SING N N 14 8LZ O C SING N N 15 8LZ C C1 SING N N 16 8LZ O1 C1 SING N N 17 8LZ C4 H1 SING N N 18 8LZ C6 H2 SING N N 19 8LZ C7 H3 SING N N 20 8LZ C8 H4 SING N N 21 8LZ C9 H5 SING N N 22 8LZ C9 H6 SING N N 23 8LZ C10 H8 SING N N 24 8LZ C10 H7 SING N N 25 8LZ C11 H9 SING N N 26 8LZ C11 H10 SING N N 27 8LZ N H11 SING N N 28 8LZ N H12 SING N N 29 8LZ C1 H13 SING N N 30 8LZ C1 H14 SING N N 31 8LZ C H16 SING N N 32 8LZ C H15 SING N N 33 # 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 8LZ InChI InChI 1.03 "InChI=1S/C12H15NO2/c1-2-10(13-5-1)9-3-4-11-12(8-9)15-7-6-14-11/h3-4,8,10,13H,1-2,5-7H2/p+1/t10-/m0/s1" 8LZ InChIKey InChI 1.03 LSNPFVDQLTUQCE-JTQLQIEISA-O 8LZ SMILES_CANONICAL CACTVS 3.385 "C1C[NH2+][C@@H](C1)c2ccc3OCCOc3c2" 8LZ SMILES CACTVS 3.385 "C1C[NH2+][CH](C1)c2ccc3OCCOc3c2" 8LZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1[C@@H]3CCC[NH2+]3)OCCO2" 8LZ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1C3CCC[NH2+]3)OCCO2" # 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 8LZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8LZ "Create component" 2017-02-10 EBI 8LZ "Initial release" 2018-02-28 RCSB #