data_45F # _chem_comp.id 45F _chem_comp.name "(4S)-4-(prop-2-yn-1-yloxy)-L-proline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N O3" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-09 _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 169.178 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 45F _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 4Y1C _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 45F CB C5 C 0 1 N N N N N N 45.413 29.988 12.217 -0.546 0.671 0.667 CB 45F 1 45F CD C6 C 0 1 N N N N N N 43.507 29.230 10.974 0.074 -1.449 -0.280 CD 45F 2 45F C C19 C 0 1 N N N Y N Y 45.317 32.481 11.235 -2.867 0.363 -0.200 C 45F 3 45F O O3 O 0 1 N N N Y N Y 45.751 32.387 10.116 -3.035 -0.024 -1.332 O 45F 4 45F CA C20 C 0 1 N N S Y N N 44.621 31.191 11.716 -1.785 -0.248 0.653 CA 45F 5 45F CG C21 C 0 1 N N S N N N 44.674 28.766 11.732 0.638 -0.331 0.632 CG 45F 6 45F N N5 N 0 1 N N N Y Y N 43.859 30.581 10.640 -1.365 -1.540 0.079 N 45F 7 45F O48 O10 O 0 1 N N N N N N 45.436 27.884 10.931 1.799 0.266 0.051 O48 45F 8 45F C49 C31 C 0 1 N N N N N N 46.191 26.816 11.504 3.028 -0.345 0.447 C49 45F 9 45F C50 C32 C 0 1 N N N N N N 46.820 25.838 10.519 4.152 0.344 -0.206 C50 45F 10 45F C51 C33 C 0 1 N N N N N N 47.401 25.088 9.729 5.049 0.894 -0.726 C51 45F 11 45F HB3 H9 H 0 1 N N N N N N 46.433 30.005 11.806 -0.533 1.314 -0.213 HB3 45F 12 45F HB2 H10 H 0 1 N N N N N N 45.461 29.994 13.316 -0.519 1.267 1.579 HB2 45F 13 45F HD2 H11 H 0 1 N N N N N N 42.597 29.199 11.591 0.186 -1.176 -1.329 HD2 45F 14 45F HD3 H12 H 0 1 N N N N N N 43.357 28.624 10.068 0.579 -2.394 -0.078 HD3 45F 15 45F HA H36 H 0 1 N N N Y N N 43.921 31.478 12.514 -2.152 -0.393 1.669 HA 45F 16 45F HG2 H37 H 0 1 N N N N N N 44.314 28.221 12.617 0.855 -0.713 1.629 HG2 45F 17 45F H49 H49 H 0 1 N N N N N N 45.520 26.245 12.163 3.136 -0.274 1.530 H49 45F 18 45F H50 H50 H 0 1 N N N N N N 47.001 27.260 12.101 3.023 -1.395 0.152 H50 45F 19 45F H51 H51 H 0 1 N N N N N N 47.900 24.444 9.051 5.852 1.385 -1.192 H51 45F 20 45F H H2 H 0 1 N Y N Y Y N 44.411 30.580 9.806 -1.924 -1.780 -0.725 H 45F 21 45F OXT OXT O 0 1 N Y N Y N Y ? ? ? -3.644 1.338 0.298 OXT 45F 22 45F HXT HXT H 0 1 N Y N Y N Y ? ? ? -4.324 1.699 -0.286 HXT 45F 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 45F C51 C50 TRIP N N 1 45F O C DOUB N N 2 45F C50 C49 SING N N 3 45F N CD SING N N 4 45F N CA SING N N 5 45F O48 C49 SING N N 6 45F O48 CG SING N N 7 45F CD CG SING N N 8 45F C CA SING N N 9 45F CA CB SING N N 10 45F CG CB SING N N 11 45F CB HB3 SING N N 12 45F CB HB2 SING N N 13 45F CD HD2 SING N N 14 45F CD HD3 SING N N 15 45F CA HA SING N N 16 45F CG HG2 SING N N 17 45F C49 H49 SING N N 18 45F C49 H50 SING N N 19 45F C51 H51 SING N N 20 45F N H SING N N 21 45F C OXT SING N N 22 45F 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 45F SMILES ACDLabs 12.01 "O=C(O)C1NCC(OCC#C)C1" 45F InChI InChI 1.03 "InChI=1S/C8H11NO3/c1-2-3-12-6-4-7(8(10)11)9-5-6/h1,6-7,9H,3-5H2,(H,10,11)/t6-,7-/m0/s1" 45F InChIKey InChI 1.03 ZXFXGGZFTHVWKF-BQBZGAKWSA-N 45F SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H]1C[C@@H](CN1)OCC#C" 45F SMILES CACTVS 3.385 "OC(=O)[CH]1C[CH](CN1)OCC#C" 45F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C#CCO[C@H]1C[C@H](NC1)C(=O)O" 45F SMILES "OpenEye OEToolkits" 1.9.2 "C#CCOC1CC(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 45F "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-4-(prop-2-yn-1-yloxy)-L-proline" 45F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,4S)-4-prop-2-ynoxypyrrolidine-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 45F "Create component" 2015-02-09 RCSB 45F "Initial release" 2015-02-25 RCSB 45F "Modify backbone" 2023-11-03 PDBE #