data_45W # _chem_comp.id 45W _chem_comp.name "(4S)-4-(ethynyloxy)-D-proline" _chem_comp.type "D-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H9 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-10 _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 155.151 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 45W _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 4Y1D _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 45W CB CB C 0 1 N N N N N N -15.340 32.538 29.200 -0.149 0.864 0.208 CB 45W 1 45W CD CD C 0 1 N N N N N N -13.342 31.283 28.960 0.792 -1.316 -0.395 CD 45W 2 45W C C C 0 1 N N N Y N Y -13.625 34.303 28.767 -2.546 0.145 0.073 C 45W 3 45W O O O 0 1 N N N Y N Y -14.373 34.539 27.822 -2.975 -0.658 0.867 O 45W 4 45W CA CA C 0 1 N N R Y N N -14.219 33.330 29.818 -1.171 -0.039 -0.516 CA 45W 5 45W CG CG C 0 1 N N S N N N -14.650 31.559 28.264 1.142 0.023 0.288 CG 45W 6 45W N N N 0 1 N N N Y Y N -13.548 32.122 30.131 -0.685 -1.422 -0.276 N 45W 7 45W O48 O48 O 0 1 N N N N N N -15.340 30.371 27.984 2.203 0.676 -0.413 O48 45W 8 45W C49 C49 C 0 1 N N N N N N -15.602 29.348 28.916 3.439 0.371 0.051 C49 45W 9 45W C50 C50 C 0 1 N N N N N N -15.929 28.418 29.678 4.510 0.107 0.452 C50 45W 10 45W OXT O1 O 0 1 N Y N Y N Y -12.299 34.994 28.714 -3.293 1.201 -0.284 O1 45W 11 45W H1 H1 H 0 1 N N N N N N -16.018 33.198 28.640 0.026 1.774 -0.366 H1 45W 12 45W H7 H2 H 0 1 N N N N N N -15.908 32.000 29.974 -0.505 1.110 1.209 H2 45W 13 45W H3 H3 H 0 1 N N N N N N -13.228 30.221 29.224 1.089 -1.297 -1.444 H3 45W 14 45W H4 H4 H 0 1 N N N N N N -12.477 31.608 28.363 1.276 -2.146 0.121 H4 45W 15 45W HA H5 H 0 1 N N N Y N N -14.556 33.877 30.711 -1.183 0.182 -1.584 H5 45W 16 45W H6 H6 H 0 1 N N N N N N -14.432 32.087 27.324 1.421 -0.144 1.328 H6 45W 17 45W H H7 H 0 1 N Y N Y Y N -14.094 31.615 30.798 -1.058 -2.061 -0.963 H7 45W 18 45W H9 H9 H 0 1 N N N N N N -16.207 27.627 30.326 5.468 -0.129 0.811 H9 45W 19 45W HXT H10 H 0 1 N Y N Y N Y -12.249 35.524 27.927 -4.168 1.277 0.120 H10 45W 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 45W O C DOUB N N 1 45W O48 CG SING N N 2 45W O48 C49 SING N N 3 45W CG CD SING N N 4 45W CG CB SING N N 5 45W C CA SING N N 6 45W C49 C50 TRIP N N 7 45W CD N SING N N 8 45W CB CA SING N N 9 45W CA N SING N N 10 45W C OXT SING N N 11 45W CB H1 SING N N 12 45W CB H7 SING N N 13 45W CD H3 SING N N 14 45W CD H4 SING N N 15 45W CA HA SING N N 16 45W CG H6 SING N N 17 45W N H SING N N 18 45W C50 H9 SING N N 19 45W 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 45W SMILES ACDLabs 12.01 "O=C(O)C1NCC(OC#C)C1" 45W InChI InChI 1.03 "InChI=1S/C7H9NO3/c1-2-11-5-3-6(7(9)10)8-4-5/h1,5-6,8H,3-4H2,(H,9,10)/t5-,6+/m0/s1" 45W InChIKey InChI 1.03 SJLMKEOAQSEVOM-NTSWFWBYSA-N 45W SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H]1C[C@@H](CN1)OC#C" 45W SMILES CACTVS 3.385 "OC(=O)[CH]1C[CH](CN1)OC#C" 45W SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C#CO[C@H]1C[C@@H](NC1)C(=O)O" 45W SMILES "OpenEye OEToolkits" 1.9.2 "C#COC1CC(NC1)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 45W "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-4-(ethynyloxy)-D-proline" 45W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R,4S)-4-ethynoxypyrrolidine-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 45W "Create component" 2015-02-10 RCSB 45W "Initial release" 2015-05-13 RCSB 45W "Modify backbone" 2023-11-03 PDBE #