data_3PX # _chem_comp.id 3PX _chem_comp.name "(3S)-3-(propan-2-yloxy)-L-proline" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H15 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 2011-04-26 _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 173.210 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3PX _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 3RJM _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 3PX C C C 0 1 N N N Y N Y -29.448 24.633 25.835 -1.504 1.308 0.126 C 3PX 1 3PX N N N 0 1 N N N Y Y N -29.988 26.223 23.984 -2.267 -1.030 0.047 N 3PX 2 3PX O O O 0 1 N N N Y N Y -30.012 25.341 26.668 -2.300 1.533 -0.754 O 3PX 3 3PX CA CA C 0 1 N N S Y N N -29.084 25.178 24.489 -1.199 -0.114 0.521 CA 3PX 4 3PX CB CB C 0 1 N N S N N N -27.713 25.800 24.566 0.062 -0.628 -0.219 CB 3PX 5 3PX CD CD C 0 1 N N N N N N -29.318 27.540 24.072 -1.648 -2.372 -0.021 CD 3PX 6 3PX CG CG C 0 1 N N N N N N -27.952 27.292 24.697 -0.135 -2.161 -0.214 CG 3PX 7 3PX OB1 OB1 O 0 1 N N N N N N -27.098 25.398 23.348 1.248 -0.268 0.493 OB1 3PX 8 3PX CB2 CB2 C 0 1 N N N N N N -25.729 25.755 23.163 2.391 -0.071 -0.342 CB2 3PX 9 3PX CB3 CB3 C 0 1 N N N N N N -25.280 25.092 21.861 2.457 1.394 -0.778 CB3 3PX 10 3PX CB4 CB4 C 0 1 N N N N N N -24.865 25.325 24.335 3.658 -0.431 0.435 CB4 3PX 11 3PX OXT OXT O 0 1 N Y N Y N Y -29.136 23.275 26.156 -0.886 2.324 0.749 OXT 3PX 12 3PX H HN H 0 1 N Y N Y Y N -30.823 26.236 24.535 -2.613 -0.746 -0.857 HN 3PX 13 3PX HA HA H 0 1 N N N Y N N -29.143 24.320 23.803 -1.074 -0.194 1.600 HA 3PX 14 3PX HB HB H 0 1 N N N N N N -27.065 25.505 25.404 0.093 -0.246 -1.239 HB 3PX 15 3PX HD HD H 0 1 N N N N N N -29.208 27.983 23.071 -1.832 -2.913 0.907 HD 3PX 16 3PX HDA HDA H 0 1 N N N N N N -29.906 28.229 24.695 -2.056 -2.927 -0.865 HDA 3PX 17 3PX HG HG H 0 1 N N N N N N -27.944 27.598 25.753 0.188 -2.587 -1.163 HG 3PX 18 3PX HGA HGA H 0 1 N N N N N N -27.172 27.861 24.170 0.418 -2.611 0.611 HGA 3PX 19 3PX HB2 HB2 H 0 1 N N N N N N -25.620 26.848 23.107 2.311 -0.709 -1.223 HB2 3PX 20 3PX HB3 HB3 H 0 1 N N N N N N -24.225 25.336 21.669 3.329 1.544 -1.415 HB3 3PX 21 3PX HB3A HB3A H 0 0 N N N N N N -25.394 24.001 21.947 1.554 1.650 -1.331 HB3A 3PX 22 3PX HB3B HB3B H 0 0 N N N N N N -25.898 25.461 21.030 2.537 2.032 0.103 HB3B 3PX 23 3PX HB4 HB4 H 0 1 N N N N N N -23.822 25.620 24.150 3.611 -1.474 0.745 HB4 3PX 24 3PX HB4A HB4A H 0 0 N N N N N N -25.225 25.811 25.254 4.530 -0.280 -0.202 HB4A 3PX 25 3PX HB4B HB4B H 0 0 N N N N N N -24.922 24.233 24.451 3.738 0.207 1.315 HB4B 3PX 26 3PX HXT HXT H 0 1 N Y N Y N Y -29.428 23.083 27.039 -1.112 3.219 0.459 HXT 3PX 27 # 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 3PX C O DOUB N N 1 3PX C OXT SING N N 2 3PX N CD SING N N 3 3PX N CA SING N N 4 3PX N H SING N N 5 3PX CA C SING N N 6 3PX CA CB SING N N 7 3PX CA HA SING N N 8 3PX CB CG SING N N 9 3PX CB HB SING N N 10 3PX CD CG SING N N 11 3PX CD HD SING N N 12 3PX CD HDA SING N N 13 3PX CG HG SING N N 14 3PX CG HGA SING N N 15 3PX OB1 CB SING N N 16 3PX CB2 OB1 SING N N 17 3PX CB2 CB4 SING N N 18 3PX CB2 HB2 SING N N 19 3PX CB3 CB2 SING N N 20 3PX CB3 HB3 SING N N 21 3PX CB3 HB3A SING N N 22 3PX CB3 HB3B SING N N 23 3PX CB4 HB4 SING N N 24 3PX CB4 HB4A SING N N 25 3PX CB4 HB4B SING N N 26 3PX OXT HXT SING N N 27 # 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 3PX SMILES ACDLabs 12.01 "O=C(O)C1NCCC1OC(C)C" 3PX SMILES_CANONICAL CACTVS 3.370 "CC(C)O[C@H]1CCN[C@@H]1C(O)=O" 3PX SMILES CACTVS 3.370 "CC(C)O[CH]1CCN[CH]1C(O)=O" 3PX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)O[C@H]1CCN[C@@H]1C(=O)O" 3PX SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)OC1CCNC1C(=O)O" 3PX InChI InChI 1.03 "InChI=1S/C8H15NO3/c1-5(2)12-6-3-4-9-7(6)8(10)11/h5-7,9H,3-4H2,1-2H3,(H,10,11)/t6-,7-/m0/s1" 3PX InChIKey InChI 1.03 KODCZDDLAIOJLZ-BQBZGAKWSA-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 3PX "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-(propan-2-yloxy)-L-proline" 3PX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S,3S)-3-propan-2-yloxypyrrolidine-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 3PX "Create component" 2011-04-26 RCSB 3PX "Other modification" 2011-4-27 RCSB 3PX "Modify descriptor" 2011-06-04 RCSB 3PX "Modify backbone" 2023-11-03 PDBE #