data_3A0 # _chem_comp.id 3A0 _chem_comp.name "(2S,4S)-4-methylpiperidine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-14 _chem_comp.pdbx_modified_date 2023-11-03 _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 143.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3A0 _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 4U0G _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 3A0 N N3 N 0 1 N N N Y Y N -77.768 14.182 61.400 0.060 1.350 -0.298 N3 3A0 1 3A0 O O4 O 0 1 N N N Y N Y -74.716 12.607 62.412 -2.450 0.925 0.456 O4 3A0 2 3A0 CA C21 C 0 1 N N S Y N N -76.533 14.143 62.194 -0.428 -0.035 -0.278 C21 3A0 3 3A0 C C22 C 0 1 N N N Y N Y -75.441 13.228 61.639 -1.915 -0.040 -0.036 C22 3A0 4 3A0 C33 C33 C 0 1 N N N N N N -76.876 13.786 63.639 0.274 -0.808 0.841 C33 3A0 5 3A0 C34 C34 C 0 1 N N S N N N -77.578 12.438 63.703 1.786 -0.783 0.602 C34 3A0 6 3A0 C35 C35 C 0 1 N N N N N N -77.903 12.051 65.141 2.106 -1.485 -0.720 C35 3A0 7 3A0 C36 C36 C 0 1 N N N N N N -78.817 12.481 62.831 2.261 0.671 0.538 C36 3A0 8 3A0 C37 C37 C 0 1 N N N N N N -78.501 12.908 61.403 1.502 1.401 -0.573 C37 3A0 9 3A0 HA H3 H 0 1 N N N Y N N -76.117 15.161 62.208 -0.214 -0.509 -1.236 H3 3A0 10 3A0 H41 H41 H 0 1 N N N N N N -75.949 13.740 64.230 0.049 -0.343 1.801 H41 3A0 11 3A0 H42 H42 H 0 1 N N N N N N -77.538 14.559 64.055 -0.077 -1.840 0.845 H42 3A0 12 3A0 H7 H7 H 0 1 N N N N N N -76.896 11.679 63.292 2.293 -1.296 1.420 H7 3A0 13 3A0 H44 H44 H 0 1 N N N N N N -78.409 11.074 65.153 1.601 -0.969 -1.536 H44 3A0 14 3A0 H43 H43 H 0 1 N N N N N N -76.972 11.989 65.723 3.183 -1.467 -0.889 H43 3A0 15 3A0 H45 H45 H 0 1 N N N N N N -78.563 12.811 65.585 1.763 -2.518 -0.675 H45 3A0 16 3A0 H46 H46 H 0 1 N N N N N N -79.270 11.479 62.809 2.068 1.160 1.493 H46 3A0 17 3A0 H47 H47 H 0 1 N N N N N N -79.531 13.196 63.265 3.330 0.696 0.325 H47 3A0 18 3A0 H48 H48 H 0 1 N N N N N N -79.441 13.029 60.844 1.706 0.921 -1.529 H48 3A0 19 3A0 H49 H49 H 0 1 N N N N N N -77.885 12.134 60.921 1.827 2.441 -0.612 H49 3A0 20 3A0 H H2 H 0 1 N Y N Y Y N -78.364 14.892 61.775 -0.455 1.906 -0.964 H2 3A0 21 3A0 OXT OXT O 0 1 N Y N Y N Y -75.337 13.134 60.307 -2.645 -1.116 -0.366 OXT 3A0 22 3A0 HXT HXT H 0 1 N Y N Y N Y -74.637 12.531 60.085 -3.595 -1.073 -0.192 HXT 3A0 23 # 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 3A0 N CA SING N N 1 3A0 N C37 SING N N 2 3A0 O C DOUB N N 3 3A0 CA C33 SING N N 4 3A0 CA C SING N N 5 3A0 C33 C34 SING N N 6 3A0 C34 C36 SING N N 7 3A0 C34 C35 SING N N 8 3A0 C36 C37 SING N N 9 3A0 CA HA SING N N 10 3A0 C33 H41 SING N N 11 3A0 C33 H42 SING N N 12 3A0 C34 H7 SING N N 13 3A0 C35 H44 SING N N 14 3A0 C35 H43 SING N N 15 3A0 C35 H45 SING N N 16 3A0 C36 H46 SING N N 17 3A0 C36 H47 SING N N 18 3A0 C37 H48 SING N N 19 3A0 C37 H49 SING N N 20 3A0 N H SING N N 21 3A0 C OXT SING N N 22 3A0 OXT HXT SING N N 23 # 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 3A0 SMILES ACDLabs 12.01 "O=C(O)C1NCCC(C)C1" 3A0 InChI InChI 1.03 "InChI=1S/C7H13NO2/c1-5-2-3-8-6(4-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6-/m0/s1" 3A0 InChIKey InChI 1.03 UQHCHLWYGMSPJC-WDSKDSINSA-N 3A0 SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CCN[C@@H](C1)C(O)=O" 3A0 SMILES CACTVS 3.385 "C[CH]1CCN[CH](C1)C(O)=O" 3A0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H]1CCN[C@@H](C1)C(=O)O" 3A0 SMILES "OpenEye OEToolkits" 1.9.2 "CC1CCNC(C1)C(=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 3A0 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,4S)-4-methylpiperidine-2-carboxylic acid" 3A0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,4S)-4-methylpiperidine-2-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 3A0 "Create component" 2014-07-14 RCSB 3A0 "Modify descriptor" 2014-09-05 RCSB 3A0 "Initial release" 2014-10-08 RCSB 3A0 "Modify backbone" 2023-11-03 PDBE #