data_CPC # _chem_comp.id CPC _chem_comp.name "2-METHYL-1-METHYLAMINO-CYCLOPROPANE CARBOXYLIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 129.157 _chem_comp.one_letter_code X _chem_comp.three_letter_code CPC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 193D _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.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 CPC N N N 0 1 N N N Y Y N 1.613 4.032 16.085 1.900 1.139 -0.244 N CPC 1 CPC CN CN C 0 1 N N N N N N 1.557 3.193 14.832 3.257 1.020 0.270 CN CPC 2 CPC CA CA C 0 1 N N S Y N N 1.717 5.347 15.903 1.028 0.135 0.351 CA CPC 3 CPC CB CB C 0 1 N N S N N N 3.102 5.692 15.313 0.930 -1.235 -0.264 CB CPC 4 CPC CG1 CG1 C 0 1 N N N N N N 2.764 6.189 16.666 -0.229 -0.287 -0.360 CG1 CPC 5 CPC CG2 CG2 C 0 1 N N N N N N 3.262 6.910 14.375 0.801 -2.445 0.586 CG2 CPC 6 CPC C C C 0 1 N N N Y N Y 0.406 6.029 15.371 0.985 0.283 1.817 C CPC 7 CPC O O O 0 1 N N N Y N Y 0.414 6.802 14.420 1.675 -0.345 2.607 O CPC 8 CPC OXT OXT O 0 1 N Y N Y N Y ? ? ? 0.070 1.216 2.178 OXT CPC 9 CPC H HN H 0 1 N Y N Y Y N 2.368 3.705 16.687 1.912 1.015 -1.256 H CPC 10 CPC HCN1 1HCN H 0 0 N N N N N N 1.386 2.149 15.049 3.947 1.593 -0.355 HCN1 CPC 11 CPC HCN2 2HCN H 0 0 N N N N N N 2.489 3.290 14.298 3.571 -0.028 0.271 HCN2 CPC 12 CPC HCN3 3HCN H 0 0 N N N N N N 0.759 3.553 14.199 3.309 1.402 1.293 HCN3 CPC 13 CPC HB HB H 0 1 N N N N N N 3.822 4.880 15.229 1.490 -1.440 -1.168 HB CPC 14 CPC HG13 1HG1 H 0 0 N N N N N N 3.313 5.718 17.481 -0.455 0.154 -1.325 HG13 CPC 15 CPC HG12 2HG1 H 0 0 N N N N N N 2.553 7.252 16.764 -1.108 -0.510 0.233 HG12 CPC 16 CPC HG21 1HG2 H 0 0 N N N N N N 2.678 7.765 14.681 -0.233 -2.572 0.920 HG21 CPC 17 CPC HG22 2HG2 H 0 0 N N N N N N 2.978 6.633 13.369 1.096 -3.339 0.029 HG22 CPC 18 CPC HG23 3HG2 H 0 0 N N N N N N 4.305 7.186 14.385 1.441 -2.363 1.470 HG23 CPC 19 CPC HXT HXT H 0 1 N Y N Y N Y -0.793 0.412 -0.321 0.025 1.328 3.151 HXT CPC 20 # 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 CPC N CN SING N N 1 CPC N CA SING N N 2 CPC N H SING N N 3 CPC CN HCN1 SING N N 4 CPC CN HCN2 SING N N 5 CPC CN HCN3 SING N N 6 CPC CA CB SING N N 7 CPC CA CG1 SING N N 8 CPC CA C SING N N 9 CPC CB CG1 SING N N 10 CPC CB CG2 SING N N 11 CPC CB HB SING N N 12 CPC CG1 HG13 SING N N 13 CPC CG1 HG12 SING N N 14 CPC CG2 HG21 SING N N 15 CPC CG2 HG22 SING N N 16 CPC CG2 HG23 SING N N 17 CPC C O DOUB N N 18 CPC C OXT SING N N 19 CPC OXT HXT SING N N 20 # 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 CPC SMILES ACDLabs 10.04 "O=C(O)C1(NC)CC1C" CPC SMILES_CANONICAL CACTVS 3.341 "CN[C@]1(C[C@@H]1C)C(O)=O" CPC SMILES CACTVS 3.341 "CN[C]1(C[CH]1C)C(O)=O" CPC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1C[C@]1(C(=O)O)NC" CPC SMILES "OpenEye OEToolkits" 1.5.0 "CC1CC1(C(=O)O)NC" CPC InChI InChI 1.03 "InChI=1S/C6H11NO2/c1-4-3-6(4,7-2)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/t4-,6-/m0/s1" CPC InChIKey InChI 1.03 DYSUVIPLCIOCKL-NJGYIYPDSA-N # 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 CPC "SYSTEMATIC NAME" ACDLabs 10.04 "(1S,2S)-2-methyl-1-(methylamino)cyclopropanecarboxylic acid" CPC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1S,2S)-2-methyl-1-methylamino-cyclopropane-1-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 CPC "Create component" 1999-07-08 EBI CPC "Modify descriptor" 2011-06-04 RCSB CPC "Modify backbone" 2023-11-03 PDBE #