data_IVL # _chem_comp.id IVL _chem_comp.name "1-(3-carboxypropyl)-1-methylpyrrolidin-1-ium" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H18 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2013-03-22 _chem_comp.pdbx_modified_date 2014-09-05 _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 172.245 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IVL _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 4BG1 _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 IVL CAF CAF C 0 1 N N N 23.909 31.879 87.786 2.759 1.056 -0.196 CAF IVL 1 IVL CAE CAE C 0 1 N N N 23.819 32.087 86.290 3.709 0.341 0.787 CAE IVL 2 IVL CAD CAD C 0 1 N N N 22.801 33.198 86.152 3.268 -1.143 0.682 CAD IVL 3 IVL CAA CAA C 0 1 N N N 21.934 33.159 87.377 1.738 -1.002 0.489 CAA IVL 4 IVL CAH CAH C 0 1 N N N 22.510 32.592 89.699 1.451 -0.211 -1.769 CAH IVL 5 IVL CAJ CAJ C 0 1 N N N 21.573 31.074 88.026 0.368 0.930 0.044 CAJ IVL 6 IVL CAK CAK C 0 1 N N N 21.811 29.750 88.635 -0.859 0.034 -0.130 CAK IVL 7 IVL CAL CAL C 0 1 N N N 21.139 28.754 87.663 -2.114 0.799 0.294 CAL IVL 8 IVL CAM CAM C 0 1 N N N 21.630 27.454 88.192 -3.323 -0.085 0.122 CAM IVL 9 IVL N3 N3 N 1 1 N N N 22.531 32.142 88.290 1.573 0.196 -0.363 N3 IVL 10 IVL OAB OAB O 0 1 N N N 22.934 27.333 88.263 -3.194 -1.211 -0.296 OAB IVL 11 IVL OAC OAC O 0 1 N N N 20.892 26.575 88.580 -4.543 0.380 0.434 OAC IVL 12 IVL HAA1 HAA1 H 0 0 N N N 21.921 34.145 87.864 1.336 -1.882 -0.012 HAA1 IVL 13 IVL HAA2 HAA2 H 0 0 N N N 20.908 32.870 87.106 1.246 -0.854 1.451 HAA2 IVL 14 IVL HAD1 HAD1 H 0 0 N N N 22.189 33.039 85.252 3.727 -1.627 -0.179 HAD1 IVL 15 IVL HAD2 HAD2 H 0 0 N N N 23.311 34.170 86.082 3.498 -1.684 1.600 HAD2 IVL 16 IVL HAE1 HAE1 H 0 0 N N N 23.475 31.172 85.785 4.747 0.458 0.475 HAE1 IVL 17 IVL HAE2 HAE2 H 0 0 N N N 24.792 32.390 85.875 3.568 0.717 1.801 HAE2 IVL 18 IVL HAF1 HAF1 H 0 0 N N N 24.216 30.848 88.016 2.462 2.022 0.211 HAF1 IVL 19 IVL HAF2 HAF2 H 0 0 N N N 24.626 32.583 88.233 3.254 1.196 -1.158 HAF2 IVL 20 IVL HAH1 HAH1 H 0 0 N N N 22.957 31.817 90.339 2.343 -0.763 -2.066 HAH1 IVL 21 IVL HAH2 HAH2 H 0 0 N N N 23.086 33.524 89.795 0.574 -0.847 -1.888 HAH2 IVL 22 IVL HAH3 HAH3 H 0 0 N N N 21.470 32.770 90.011 1.346 0.674 -2.395 HAH3 IVL 23 IVL HAJ1 HAJ1 H 0 0 N N N 21.540 30.929 86.936 0.259 1.820 -0.575 HAJ1 IVL 24 IVL HAJ2 HAJ2 H 0 0 N N N 20.592 31.423 88.380 0.458 1.224 1.090 HAJ2 IVL 25 IVL HAK1 HAK1 H 0 0 N N N 22.889 29.547 88.717 -0.949 -0.261 -1.176 HAK1 IVL 26 IVL HAK2 HAK2 H 0 0 N N N 21.350 29.692 89.632 -0.749 -0.857 0.490 HAK2 IVL 27 IVL HAL1 HAL1 H 0 0 N N N 20.042 28.821 87.713 -2.025 1.093 1.340 HAL1 IVL 28 IVL HAL2 HAL2 H 0 0 N N N 21.469 28.918 86.627 -2.224 1.689 -0.326 HAL2 IVL 29 IVL HAC HAC H 0 1 N N N 21.409 25.851 88.914 -5.288 -0.224 0.307 HAC IVL 30 # 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 IVL CAA CAD SING N N 1 IVL CAA N3 SING N N 2 IVL CAD CAE SING N N 3 IVL CAE CAF SING N N 4 IVL CAF N3 SING N N 5 IVL CAH N3 SING N N 6 IVL CAJ CAK SING N N 7 IVL CAJ N3 SING N N 8 IVL CAK CAL SING N N 9 IVL CAL CAM SING N N 10 IVL CAM OAC SING N N 11 IVL CAM OAB DOUB N N 12 IVL CAA HAA1 SING N N 13 IVL CAA HAA2 SING N N 14 IVL CAD HAD1 SING N N 15 IVL CAD HAD2 SING N N 16 IVL CAE HAE1 SING N N 17 IVL CAE HAE2 SING N N 18 IVL CAF HAF1 SING N N 19 IVL CAF HAF2 SING N N 20 IVL CAH HAH1 SING N N 21 IVL CAH HAH2 SING N N 22 IVL CAH HAH3 SING N N 23 IVL CAJ HAJ1 SING N N 24 IVL CAJ HAJ2 SING N N 25 IVL CAK HAK1 SING N N 26 IVL CAK HAK2 SING N N 27 IVL CAL HAL1 SING N N 28 IVL CAL HAL2 SING N N 29 IVL OAC HAC SING N N 30 # 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 IVL SMILES ACDLabs 12.01 "O=C(O)CCC[N+]1(CCCC1)C" IVL InChI InChI 1.03 "InChI=1S/C9H17NO2/c1-10(6-2-3-7-10)8-4-5-9(11)12/h2-8H2,1H3/p+1" IVL InChIKey InChI 1.03 MXRVDXQFAGJLAO-UHFFFAOYSA-O IVL SMILES_CANONICAL CACTVS 3.385 "C[N+]1(CCCC1)CCCC(O)=O" IVL SMILES CACTVS 3.385 "C[N+]1(CCCC1)CCCC(O)=O" IVL SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[N+]1(CCCC1)CCCC(=O)O" IVL SMILES "OpenEye OEToolkits" 1.9.2 "C[N+]1(CCCC1)CCCC(=O)O" # 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 IVL "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3-carboxypropyl)-1-methylpyrrolidinium" IVL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(1-methylpyrrolidin-1-ium-1-yl)butanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IVL "Create component" 2013-03-22 EBI IVL "Initial release" 2014-03-12 RCSB IVL "Modify descriptor" 2014-09-05 RCSB #