data_0Y9 # _chem_comp.id 0Y9 _chem_comp.name "(1R,2S)-1-amino-2-ethenylcyclopropanecarboxylic acid" _chem_comp.type "PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-12 _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 127.141 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0Y9 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3OYP _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 0Y9 N N20 N 0 1 N N N Y Y N 8.498 -32.667 -7.342 -1.257 1.632 -0.797 N20 0Y9 1 0Y9 CA C21 C 0 1 N N R Y N N 7.129 -32.700 -7.893 -0.465 0.701 0.018 C21 0Y9 2 0Y9 C22 C22 C 0 1 N N S N N N 6.866 -33.658 -9.071 1.053 0.889 0.031 C22 0Y9 3 0Y9 C23 C23 C 0 1 N N N N N N 6.204 -33.908 -7.713 0.226 1.263 1.262 C23 0Y9 4 0Y9 C24 C24 C 0 1 N N N N N N 6.086 -33.243 -10.280 1.908 -0.349 0.116 C24 0Y9 5 0Y9 C25 C25 C 0 1 N N N N N N 6.661 -33.436 -11.463 2.761 -0.623 -0.839 C25 0Y9 6 0Y9 C C26 C 0 1 N N N Y N Y 6.599 -31.288 -7.835 -0.992 -0.709 0.091 C26 0Y9 7 0Y9 O O27 O 0 1 N N N Y N Y 5.442 -31.112 -8.146 -0.322 -1.579 0.595 O27 0Y9 8 0Y9 H H12 H 0 1 N N N Y Y N 8.539 -32.011 -6.588 -2.242 1.421 -0.733 H12 0Y9 9 0Y9 H13 H13 H 0 1 N N N N N N 7.707 -34.334 -9.285 1.465 1.704 -0.565 H13 0Y9 10 0Y9 H14 H14 H 0 1 N N N N N N 5.121 -33.757 -7.594 0.092 2.323 1.477 H14 0Y9 11 0Y9 H15 H15 H 0 1 N N N N N N 6.526 -34.758 -7.094 0.299 0.612 2.134 H15 0Y9 12 0Y9 H16 H16 H 0 1 N N N N N N 5.102 -32.807 -10.195 1.815 -1.012 0.964 H16 0Y9 13 0Y9 H17 H17 H 0 1 N N N N N N 6.143 -33.155 -12.368 2.854 0.039 -1.687 H17 0Y9 14 0Y9 H18 H18 H 0 1 N N N N N N 7.647 -33.874 -11.519 3.374 -1.511 -0.778 H18 0Y9 15 0Y9 H2 H2 H 0 1 N Y N Y Y N 8.744 -33.576 -7.006 -1.075 2.589 -0.533 H2 0Y9 16 0Y9 OXT OXT O 0 1 N Y N Y N Y ? ? ? -2.205 -0.998 -0.404 OXT 0Y9 17 0Y9 HXT HXT H 0 1 N Y N Y N Y ? ? ? -2.501 -1.916 -0.335 HXT 0Y9 18 # 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 0Y9 C25 C24 DOUB N N 1 0Y9 C24 C22 SING N N 2 0Y9 C22 CA SING N N 3 0Y9 C22 C23 SING N N 4 0Y9 O C DOUB N N 5 0Y9 CA C SING N N 6 0Y9 CA C23 SING N N 7 0Y9 CA N SING N N 8 0Y9 N H SING N N 9 0Y9 C22 H13 SING N N 10 0Y9 C23 H14 SING N N 11 0Y9 C23 H15 SING N N 12 0Y9 C24 H16 SING N N 13 0Y9 C25 H17 SING N N 14 0Y9 C25 H18 SING N N 15 0Y9 N H2 SING N N 16 0Y9 C OXT SING N N 17 0Y9 OXT HXT SING N N 18 # 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 0Y9 SMILES ACDLabs 12.01 "O=C(O)C1(N)CC1\C=C" 0Y9 InChI InChI 1.03 "InChI=1S/C6H9NO2/c1-2-4-3-6(4,7)5(8)9/h2,4H,1,3,7H2,(H,8,9)/t4-,6-/m1/s1" 0Y9 InChIKey InChI 1.03 GALLMPFNVWUCGD-INEUFUBQSA-N 0Y9 SMILES_CANONICAL CACTVS 3.370 "N[C@@]1(C[C@H]1C=C)C(O)=O" 0Y9 SMILES CACTVS 3.370 "N[C]1(C[CH]1C=C)C(O)=O" 0Y9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C=C[C@@H]1C[C@@]1(C(=O)O)N" 0Y9 SMILES "OpenEye OEToolkits" 1.7.6 "C=CC1CC1(C(=O)O)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 0Y9 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2S)-1-amino-2-ethenylcyclopropanecarboxylic acid" 0Y9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R,2S)-1-azanyl-2-ethenyl-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 0Y9 "Create component" 2012-09-12 RCSB 0Y9 "Other modification" 2012-10-02 RCSB 0Y9 "Modify backbone" 2023-11-03 PDBE #