data_449 # _chem_comp.id 449 _chem_comp.name 4-carboxy-1,1-dimethylpiperidin-1-ium _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 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 2014-04-02 _chem_comp.pdbx_modified_date 2014-09-12 _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 158.218 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 449 _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 4CWD _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 449 CAA CAA C 0 1 N N N -38.890 -3.573 -47.588 0.138 -1.222 -0.340 CAA 449 1 449 CAB CAB C 0 1 N N N -37.551 -4.296 -47.490 -1.316 -1.028 -0.774 CAB 449 2 449 CAC CAC C 0 1 N N N -37.015 -3.510 -49.625 -1.251 1.305 -0.204 CAC 449 3 449 CAD CAD C 0 1 N N N -38.294 -2.846 -49.750 0.206 1.200 0.253 CAD 449 4 449 CAE CAE C 0 1 N N N -38.921 -2.323 -48.459 0.904 0.089 -0.536 CAE 449 5 449 CAF CAF C 0 1 N N N -35.601 -5.115 -48.539 -3.352 0.158 -0.332 CAF 449 6 449 CAG CAG C 0 1 N N N -37.709 -5.768 -49.371 -1.832 -0.322 1.458 CAG 449 7 449 CAH CAH C 0 1 N N N -40.326 -1.779 -48.628 2.316 -0.072 -0.037 CAH 449 8 449 OAI OAI O 0 1 N N N -40.578 -0.580 -48.335 3.176 0.956 -0.110 OAI 449 9 449 OAJ OAJ O 0 1 N N N -41.230 -2.545 -49.051 2.675 -1.128 0.428 OAJ 449 10 449 NAK NAK N 1 1 N N N -36.964 -4.682 -48.761 -1.936 0.029 0.035 NAK 449 11 449 HAA HAA H 0 1 N N N -39.625 -4.283 -47.995 0.168 -1.507 0.712 HAA 449 12 449 HAAA HAAA H 0 0 N N N -39.188 -3.280 -46.570 0.596 -2.006 -0.943 HAAA 449 13 449 HAB HAB H 0 1 N N N -36.842 -3.631 -46.975 -1.346 -0.743 -1.826 HAB 449 14 449 HABA HABA H 0 0 N N N -37.699 -5.208 -46.892 -1.865 -1.959 -0.636 HABA 449 15 449 HAC HAC H 0 1 N N N -36.704 -3.825 -50.632 -1.751 2.095 0.357 HAC 449 16 449 HACA HACA H 0 0 N N N -36.296 -2.776 -49.232 -1.282 1.540 -1.267 HACA 449 17 449 HAD HAD H 0 1 N N N -38.161 -1.990 -50.427 0.712 2.148 0.074 HAD 449 18 449 HADA HADA H 0 0 N N N -38.999 -3.562 -50.198 0.237 0.965 1.317 HADA 449 19 449 HAE HAE H 0 1 N N N -38.273 -1.550 -48.020 0.917 0.348 -1.595 HAE 449 20 449 HAF HAF H 0 1 N N N -35.149 -5.409 -49.497 -3.863 -0.787 -0.149 HAF 449 21 449 HAFA HAFA H 0 0 N N N -35.022 -4.290 -48.098 -3.813 0.942 0.268 HAFA 449 22 449 HAFB HAFB H 0 0 N N N -35.597 -5.974 -47.852 -3.431 0.416 -1.389 HAFB 449 23 449 HAG HAG H 0 1 N N N -37.243 -6.039 -50.330 -0.782 -0.422 1.732 HAG 449 24 449 HAGA HAGA H 0 0 N N N -37.702 -6.640 -48.700 -2.292 0.461 2.060 HAGA 449 25 449 HAGB HAGB H 0 0 N N N -38.747 -5.448 -49.545 -2.346 -1.267 1.637 HAGB 449 26 449 HAI HAI H 0 1 N N N -41.499 -0.403 -48.487 4.071 0.805 0.222 HAI 449 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 449 CAA CAB SING N N 1 449 CAA CAE SING N N 2 449 CAB NAK SING N N 3 449 CAC CAD SING N N 4 449 CAC NAK SING N N 5 449 CAD CAE SING N N 6 449 CAE CAH SING N N 7 449 CAF NAK SING N N 8 449 CAG NAK SING N N 9 449 CAH OAI SING N N 10 449 CAH OAJ DOUB N N 11 449 CAA HAA SING N N 12 449 CAA HAAA SING N N 13 449 CAB HAB SING N N 14 449 CAB HABA SING N N 15 449 CAC HAC SING N N 16 449 CAC HACA SING N N 17 449 CAD HAD SING N N 18 449 CAD HADA SING N N 19 449 CAE HAE SING N N 20 449 CAF HAF SING N N 21 449 CAF HAFA SING N N 22 449 CAF HAFB SING N N 23 449 CAG HAG SING N N 24 449 CAG HAGA SING N N 25 449 CAG HAGB SING N N 26 449 OAI HAI SING N N 27 # 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 449 SMILES ACDLabs 12.01 "O=C(O)C1CC[N+](C)(C)CC1" 449 InChI InChI 1.03 "InChI=1S/C8H15NO2/c1-9(2)5-3-7(4-6-9)8(10)11/h7H,3-6H2,1-2H3/p+1" 449 InChIKey InChI 1.03 ZUZDUOOCVXTRAU-UHFFFAOYSA-O 449 SMILES_CANONICAL CACTVS 3.385 "C[N+]1(C)CCC(CC1)C(O)=O" 449 SMILES CACTVS 3.385 "C[N+]1(C)CCC(CC1)C(O)=O" 449 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[N+]1(CCC(CC1)C(=O)O)C" 449 SMILES "OpenEye OEToolkits" 1.7.6 "C[N+]1(CCC(CC1)C(=O)O)C" # 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 449 "SYSTEMATIC NAME" ACDLabs 12.01 4-carboxy-1,1-dimethylpiperidinium 449 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1,1-dimethylpiperidin-1-ium-4-carboxylic 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 449 "Create component" 2014-04-02 EBI 449 "Initial release" 2014-09-17 RCSB #