data_N80 # _chem_comp.id N80 _chem_comp.name 1-ethenyl-L-proline _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H11 N O2" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-25 _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 141.168 _chem_comp.one_letter_code P _chem_comp.three_letter_code N80 _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 4X1C _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 N80 O O O 0 1 N N N Y N Y -1.789 -12.189 -18.383 -1.251 1.175 1.028 O N80 1 N80 C C C 0 1 N N N Y N Y -1.598 -11.376 -17.544 -1.535 0.486 0.077 C N80 2 N80 CA CA C 0 1 N N S Y N N -0.526 -11.809 -16.556 -0.479 -0.369 -0.576 CA N80 3 N80 CB CB C 0 1 N N N N N N 0.849 -11.604 -17.153 -0.601 -1.824 -0.076 CB N80 4 N80 CG CG C 0 1 N N N N N N 1.656 -12.755 -16.679 0.879 -2.271 0.056 CG N80 5 N80 CD CD C 0 1 N N N N N N 0.756 -13.848 -16.260 1.558 -0.962 0.530 CD N80 6 N80 N N N 0 1 N N N Y Y N -0.575 -13.251 -16.366 0.858 0.112 -0.199 N N80 7 N80 CAD CAD C 0 1 N N N N N N -1.377 -13.587 -15.316 1.376 1.369 -0.482 CAD N80 8 N80 CAA CAA C 0 1 N N N N N N -1.004 -13.295 -14.081 2.595 1.685 -0.088 CAA N80 9 N80 OXT OXT O 0 1 N Y N Y N Y -2.166 -10.361 -17.352 -2.791 0.479 -0.395 OXT N80 10 N80 HA H1 H 0 1 N N N Y N N -0.628 -11.267 -15.604 -0.593 -0.336 -1.659 H1 N80 11 N80 H1 H2 H 0 1 N N N N N N 1.285 -10.657 -16.802 -1.102 -1.860 0.891 H2 N80 12 N80 H3 H3 H 0 1 N N N N N N 0.795 -11.597 -18.252 -1.126 -2.440 -0.807 H3 N80 13 N80 H4 H4 H 0 1 N N N N N N 2.306 -13.107 -17.493 0.985 -3.058 0.802 H4 N80 14 N80 H5 H5 H 0 1 N N N N N N 2.275 -12.442 -15.825 1.278 -2.591 -0.907 H5 N80 15 N80 H6 H6 H 0 1 N N N N N N 0.853 -14.716 -16.929 1.431 -0.836 1.605 H6 N80 16 N80 H7 H7 H 0 1 N N N N N N 0.967 -14.157 -15.226 2.617 -0.969 0.272 H7 N80 17 N80 H8 H8 H 0 1 N N N N N N -2.316 -14.091 -15.492 0.780 2.089 -1.024 H8 N80 18 N80 H9 H9 H 0 1 N N N N N N -1.638 -13.561 -13.248 3.191 0.965 0.454 H9 N80 19 N80 H10 H10 H 0 1 N N N N N N -0.065 -12.791 -13.905 2.998 2.662 -0.308 H10 N80 20 N80 HXT H11 H 0 1 N Y N Y N Y -2.854 -10.255 -17.999 -3.434 1.041 0.059 H11 N80 21 # 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 N80 O C DOUB N N 1 N80 C CA SING N N 2 N80 CB CG SING N N 3 N80 CB CA SING N N 4 N80 CG CD SING N N 5 N80 CA N SING N N 6 N80 N CD SING N N 7 N80 N CAD SING N N 8 N80 CAD CAA DOUB N N 9 N80 C OXT SING N N 10 N80 CA HA SING N N 11 N80 CB H1 SING N N 12 N80 CB H3 SING N N 13 N80 CG H4 SING N N 14 N80 CG H5 SING N N 15 N80 CD H6 SING N N 16 N80 CD H7 SING N N 17 N80 CAD H8 SING N N 18 N80 CAA H9 SING N N 19 N80 CAA H10 SING N N 20 N80 OXT HXT SING N N 21 # 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 N80 SMILES ACDLabs 12.01 "O=C(O)C1N(\C=C)CCC1" N80 InChI InChI 1.03 "InChI=1S/C7H11NO2/c1-2-8-5-3-4-6(8)7(9)10/h2,6H,1,3-5H2,(H,9,10)/t6-/m0/s1" N80 InChIKey InChI 1.03 XOTIFFOSEYHBBR-LURJTMIESA-N N80 SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H]1CCCN1C=C" N80 SMILES CACTVS 3.385 "OC(=O)[CH]1CCCN1C=C" N80 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C=CN1CCC[C@H]1C(=O)O" N80 SMILES "OpenEye OEToolkits" 1.9.2 "C=CN1CCCC1C(=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 N80 "SYSTEMATIC NAME" ACDLabs 12.01 1-ethenyl-L-proline N80 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-1-ethenylpyrrolidine-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 N80 "Other modification" 2014-11-25 EBI N80 "Initial release" 2015-03-11 RCSB N80 "Modify backbone" 2023-11-03 PDBE #