data_L3H # _chem_comp.id L3H _chem_comp.name "[(3~{S})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-1-ium-3-yl] ~{N}-phenylcarbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2019-07-17 _chem_comp.pdbx_modified_date 2020-04-24 _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 337.435 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L3H _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 6SAM _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 L3H C02 C1 C 0 1 N N N 137.491 112.470 39.635 2.514 0.260 0.286 C02 L3H 1 L3H C04 C2 C 0 1 Y N N 139.273 113.497 41.136 4.445 -1.004 -0.294 C04 L3H 2 L3H C05 C3 C 0 1 Y N N 138.515 114.617 41.586 5.140 -0.715 0.873 C05 L3H 3 L3H C06 C4 C 0 1 Y N N 139.122 115.658 42.319 6.502 -0.935 0.936 C06 L3H 4 L3H C07 C5 C 0 1 Y N N 140.475 115.626 42.646 7.174 -1.443 -0.161 C07 L3H 5 L3H C08 C6 C 0 1 Y N N 141.207 114.523 42.232 6.484 -1.732 -1.324 C08 L3H 6 L3H C09 C7 C 0 1 Y N N 140.625 113.487 41.488 5.122 -1.515 -1.394 C09 L3H 7 L3H C11 C8 C 0 1 N N S 135.530 111.370 38.593 0.679 1.670 0.869 C11 L3H 8 L3H C12 C9 C 0 1 N N N 135.177 110.011 37.905 0.785 2.922 -0.007 C12 L3H 9 L3H C13 C10 C 0 1 N N N 135.145 108.847 38.895 -0.088 2.739 -1.251 C13 L3H 10 L3H C14 C11 C 0 1 N N N 134.155 109.141 40.024 -1.528 2.452 -0.820 C14 L3H 11 L3H C16 C12 C 0 1 N N N 134.481 111.609 39.746 -0.789 1.423 1.221 C16 L3H 12 L3H C17 C13 C 0 1 N N N 133.638 110.674 41.959 -2.959 0.916 0.337 C17 L3H 13 L3H C18 C14 C 0 1 N N N 134.175 111.832 42.830 -3.804 0.696 -0.936 C18 L3H 14 L3H C19 C15 C 0 1 Y N N 133.069 112.843 42.918 -4.794 -0.389 -0.571 C19 L3H 15 L3H C20 C16 C 0 1 Y N N 131.941 112.407 42.190 -4.366 -1.050 0.565 C20 L3H 16 L3H C21 C17 C 0 1 N N N 132.205 111.074 41.565 -3.059 -0.453 1.042 C21 L3H 17 L3H C22 C18 C 0 1 Y N N 130.801 113.199 42.134 -5.121 -2.088 1.085 C22 L3H 18 L3H C23 C19 C 0 1 Y N N 130.765 114.436 42.806 -6.299 -2.465 0.471 C23 L3H 19 L3H C24 C20 C 0 1 Y N N 131.869 114.876 43.526 -6.728 -1.805 -0.665 C24 L3H 20 L3H C25 C21 C 0 1 Y N N 133.034 114.073 43.582 -5.976 -0.769 -1.185 C25 L3H 21 L3H N03 N1 N 0 1 N N N 138.674 112.395 40.378 3.064 -0.788 -0.360 N03 L3H 22 L3H N15 N2 N 1 1 N N N 134.536 110.466 40.740 -1.566 1.229 -0.009 N15 L3H 23 L3H O01 O1 O 0 1 N N N 136.853 113.504 39.429 3.204 0.967 0.993 O01 L3H 24 L3H O10 O2 O 0 1 N N N 136.906 111.324 39.028 1.202 0.526 0.144 O10 L3H 25 L3H H1 H1 H 0 1 N N N 137.460 114.669 41.362 4.616 -0.317 1.730 H1 L3H 26 L3H H2 H2 H 0 1 N N N 138.523 116.500 42.634 7.043 -0.709 1.843 H2 L3H 27 L3H H3 H3 H 0 1 N N N 140.937 116.429 43.201 8.238 -1.614 -0.109 H3 L3H 28 L3H H4 H4 H 0 1 N N N 142.254 114.461 42.490 7.012 -2.128 -2.179 H4 L3H 29 L3H H5 H5 H 0 1 N N N 141.241 112.656 41.177 4.584 -1.740 -2.303 H5 L3H 30 L3H H6 H6 H 0 1 N N N 135.404 112.171 37.850 1.253 1.815 1.783 H6 L3H 31 L3H H7 H7 H 0 1 N N N 134.187 110.101 37.433 0.440 3.790 0.556 H7 L3H 32 L3H H8 H8 H 0 1 N N N 135.933 109.799 37.134 1.822 3.070 -0.307 H8 L3H 33 L3H H9 H9 H 0 1 N N N 134.836 107.931 38.370 -0.062 3.648 -1.852 H9 L3H 34 L3H H10 H10 H 0 1 N N N 136.149 108.704 39.320 0.289 1.902 -1.840 H10 L3H 35 L3H H11 H11 H 0 1 N N N 133.142 109.233 39.605 -1.904 3.289 -0.232 H11 L3H 36 L3H H12 H12 H 0 1 N N N 134.177 108.316 40.751 -2.152 2.321 -1.704 H12 L3H 37 L3H H13 H13 H 0 1 N N N 134.715 112.552 40.262 -0.868 0.533 1.844 H13 L3H 38 L3H H14 H14 H 0 1 N N N 133.471 111.668 39.314 -1.181 2.283 1.766 H14 L3H 39 L3H H15 H15 H 0 1 N N N 133.609 109.751 42.557 -3.389 1.703 0.956 H15 L3H 40 L3H H16 H16 H 0 1 N N N 134.435 111.464 43.834 -4.329 1.613 -1.204 H16 L3H 41 L3H H17 H17 H 0 1 N N N 135.064 112.280 42.362 -3.169 0.368 -1.759 H17 L3H 42 L3H H18 H18 H 0 1 N N N 132.119 111.145 40.471 -2.224 -1.091 0.750 H18 L3H 43 L3H H19 H19 H 0 1 N N N 131.487 110.330 41.942 -3.075 -0.322 2.124 H19 L3H 44 L3H H20 H20 H 0 1 N N N 129.940 112.865 41.574 -4.787 -2.604 1.973 H20 L3H 45 L3H H21 H21 H 0 1 N N N 129.875 115.046 42.762 -6.886 -3.275 0.879 H21 L3H 46 L3H H22 H22 H 0 1 N N N 131.839 115.825 44.040 -7.649 -2.098 -1.146 H22 L3H 47 L3H H23 H23 H 0 1 N N N 133.896 114.411 44.138 -6.311 -0.253 -2.073 H23 L3H 48 L3H H24 H24 H 0 1 N N N 139.151 111.516 40.393 2.502 -1.392 -0.870 H24 L3H 49 L3H H25 H25 H 0 1 N N N 135.479 110.378 41.062 -1.172 0.465 -0.537 H25 L3H 50 # # 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 L3H C12 C11 SING N N 1 L3H C12 C13 SING N N 2 L3H C11 O10 SING N N 3 L3H C11 C16 SING N N 4 L3H C13 C14 SING N N 5 L3H O10 C02 SING N N 6 L3H O01 C02 DOUB N N 7 L3H C02 N03 SING N N 8 L3H C16 N15 SING N N 9 L3H C14 N15 SING N N 10 L3H N03 C04 SING N N 11 L3H N15 C17 SING N N 12 L3H C04 C09 DOUB Y N 13 L3H C04 C05 SING Y N 14 L3H C09 C08 SING Y N 15 L3H C21 C17 SING N N 16 L3H C21 C20 SING N N 17 L3H C05 C06 DOUB Y N 18 L3H C17 C18 SING N N 19 L3H C22 C20 DOUB Y N 20 L3H C22 C23 SING Y N 21 L3H C20 C19 SING Y N 22 L3H C08 C07 DOUB Y N 23 L3H C06 C07 SING Y N 24 L3H C23 C24 DOUB Y N 25 L3H C18 C19 SING N N 26 L3H C19 C25 DOUB Y N 27 L3H C24 C25 SING Y N 28 L3H C05 H1 SING N N 29 L3H C06 H2 SING N N 30 L3H C07 H3 SING N N 31 L3H C08 H4 SING N N 32 L3H C09 H5 SING N N 33 L3H C11 H6 SING N N 34 L3H C12 H7 SING N N 35 L3H C12 H8 SING N N 36 L3H C13 H9 SING N N 37 L3H C13 H10 SING N N 38 L3H C14 H11 SING N N 39 L3H C14 H12 SING N N 40 L3H C16 H13 SING N N 41 L3H C16 H14 SING N N 42 L3H C17 H15 SING N N 43 L3H C18 H16 SING N N 44 L3H C18 H17 SING N N 45 L3H C21 H18 SING N N 46 L3H C21 H19 SING N N 47 L3H C22 H20 SING N N 48 L3H C23 H21 SING N N 49 L3H C24 H22 SING N N 50 L3H C25 H23 SING N N 51 L3H N03 H24 SING N N 52 L3H N15 H25 SING N N 53 # # 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 L3H InChI InChI 1.03 "InChI=1S/C21H24N2O2/c24-21(22-18-9-2-1-3-10-18)25-20-11-6-12-23(15-20)19-13-16-7-4-5-8-17(16)14-19/h1-5,7-10,19-20H,6,11-15H2,(H,22,24)/p+1/t20-/m0/s1" L3H InChIKey InChI 1.03 ISMYNYFEVMBAEI-FQEVSTJZSA-O L3H SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1ccccc1)O[C@H]2CCC[NH+](C2)C3Cc4ccccc4C3" L3H SMILES CACTVS 3.385 "O=C(Nc1ccccc1)O[CH]2CCC[NH+](C2)C3Cc4ccccc4C3" L3H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)O[C@H]2CCC[NH+](C2)C3Cc4ccccc4C3" L3H SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)OC2CCC[NH+](C2)C3Cc4ccccc4C3" # _pdbx_chem_comp_identifier.comp_id L3H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[(3~{S})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-1-ium-3-yl] ~{N}-phenylcarbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L3H "Create component" 2019-07-17 EBI L3H "Initial release" 2020-04-29 RCSB ##