data_4L0 # _chem_comp.id 4L0 _chem_comp.name "(4R)-1-acetyl-4-(hexyloxy)-L-proline" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C13 H23 N O4" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms "(4R)-1-acetyl-4-(hex-5-en-1-yloxy)-L-proline (bound form)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-02 _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 257.326 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4L0 _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 4X9R _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 4L0 N N N 0 1 N N N Y Y N -3.501 28.067 69.753 -2.152 -0.641 -0.180 N 4L0 1 4L0 C14 C14 C 0 1 N N N N N N -9.491 28.219 68.347 5.380 -0.001 0.583 C14 4L0 2 4L0 C15 C15 C 0 1 N N N N N N -8.265 28.995 67.907 4.285 0.212 -0.465 C15 4L0 3 4L0 C16 C16 C 0 1 N N N N N N -7.482 28.236 66.865 2.931 0.346 0.234 C16 4L0 4 4L0 C C C 0 1 N N N Y N Y -4.807 26.959 71.569 -3.902 0.963 0.370 C 4L0 5 4L0 O O O 0 1 N N N Y N Y -3.984 26.063 71.760 -4.608 0.359 -0.404 O 4L0 6 4L0 CA CA C 0 1 N N S Y N N -4.835 27.736 70.251 -2.426 0.668 0.431 CA 4L0 7 4L0 CB CB C 0 1 N N N N N N -5.404 26.836 69.142 -1.645 1.724 -0.379 CB 4L0 8 4L0 CD CD C 0 1 N N N N N N -3.310 27.639 68.360 -1.263 -0.444 -1.340 CD 4L0 9 4L0 C41 C41 C 0 1 N N N N N N -2.594 28.719 70.513 -2.628 -1.825 0.252 C41 4L0 10 4L0 O6 O6 O 0 1 N N N N N N -2.879 29.071 71.649 -3.355 -1.869 1.223 O6 4L0 11 4L0 C42 C42 C 0 1 N N N N N N -1.256 29.012 69.894 -2.259 -3.095 -0.470 C42 4L0 12 4L0 CG CG C 0 1 N N R N N N -4.742 27.414 67.905 -0.526 0.888 -1.054 CG 4L0 13 4L0 O5 O5 O 0 1 N N N N N N -5.298 28.704 67.648 0.571 0.684 -0.161 O5 4L0 14 4L0 C17 C17 C 0 1 N N N N N N -6.152 28.822 66.522 1.836 0.559 -0.813 C17 4L0 15 4L0 C13 C13 C 0 1 N N N N N N -10.432 29.034 69.193 6.735 -0.135 -0.116 C13 4L0 16 4L0 C12 C12 C 0 1 N N N N N N -11.564 28.202 69.773 7.830 -0.348 0.932 C12 4L0 17 4L0 H27 H27 H 0 1 N N N N N N -10.031 27.879 67.451 5.404 0.852 1.262 H27 4L0 18 4L0 H26 H26 H 0 1 N N N N N N -9.162 27.346 68.930 5.171 -0.909 1.148 H26 4L0 19 4L0 H28 H28 H 0 1 N N N N N N -8.584 29.959 67.484 4.494 1.121 -1.029 H28 4L0 20 4L0 H29 H29 H 0 1 N N N N N N -7.621 29.173 68.781 4.261 -0.640 -1.143 H29 4L0 21 4L0 H30 H30 H 0 1 N N N N N N -7.318 27.214 67.239 2.721 -0.562 0.799 H30 4L0 22 4L0 H31 H31 H 0 1 N N N N N N -8.085 28.198 65.946 2.955 1.199 0.913 H31 4L0 23 4L0 HA HA H 0 1 N N N Y N N -5.454 28.639 70.357 -2.090 0.670 1.468 HA 4L0 24 4L0 HB3 HB3 H 0 1 N N N N N N -6.500 26.915 69.084 -2.287 2.186 -1.129 HB3 4L0 25 4L0 HB2 HB2 H 0 1 N N N N N N -5.120 25.784 69.294 -1.218 2.478 0.282 HB2 4L0 26 4L0 HD3 HD3 H 0 1 N N N N N N -2.721 26.712 68.303 -0.549 -1.265 -1.415 HD3 4L0 27 4L0 HD2 HD2 H 0 1 N N N N N N -2.819 28.422 67.764 -1.848 -0.365 -2.257 HD2 4L0 28 4L0 H69 H69 H 0 1 N N N N N N -0.632 29.564 70.612 -1.605 -2.859 -1.309 H69 4L0 29 4L0 H67 H67 H 0 1 N N N N N N -0.760 28.067 69.629 -1.742 -3.766 0.216 H67 4L0 30 4L0 H68 H68 H 0 1 N N N N N N -1.397 29.619 68.988 -3.163 -3.579 -0.839 H68 4L0 31 4L0 HG2 HG2 H 0 1 N N N N N N -4.801 26.730 67.046 -0.193 1.356 -1.980 HG2 4L0 32 4L0 H32 H32 H 0 1 N N N N N N -5.717 28.279 65.670 2.045 1.468 -1.378 H32 4L0 33 4L0 H33 H33 H 0 1 N N N N N N -6.272 29.883 66.258 1.812 -0.293 -1.492 H33 4L0 34 4L0 H24 H24 H 0 1 N N N N N N -9.863 29.482 70.021 6.711 -0.987 -0.795 H24 4L0 35 4L0 H22 H22 H 0 1 N N N N N N -12.219 28.845 70.380 7.854 0.505 1.610 H22 4L0 36 4L0 H23 H23 H 0 1 N N N N N N -12.147 27.754 68.954 7.621 -1.256 1.496 H23 4L0 37 4L0 OXT OXT O 0 1 N Y N Y N Y -5.740 27.307 72.460 -4.434 1.896 1.174 OXT 4L0 38 4L0 HXT HXT H 0 1 N Y N Y N Y -5.658 26.762 73.234 -5.386 2.050 1.099 HXT 4L0 39 4L0 H25 H25 H 0 1 N N N N N N -10.864 29.832 68.571 6.944 0.774 -0.680 H25 4L0 40 4L0 H21 H2 H 0 1 N Y N N N N -11.146 27.404 70.405 8.795 -0.443 0.434 H2 4L0 41 # 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 4L0 N CD SING N N 1 4L0 N CA SING N N 2 4L0 N C41 SING N N 3 4L0 C14 C13 SING N N 4 4L0 C14 C15 SING N N 5 4L0 C15 C16 SING N N 6 4L0 C16 C17 SING N N 7 4L0 C O DOUB N N 8 4L0 C CA SING N N 9 4L0 CA CB SING N N 10 4L0 CB CG SING N N 11 4L0 CD CG SING N N 12 4L0 C41 C42 SING N N 13 4L0 C41 O6 DOUB N N 14 4L0 CG O5 SING N N 15 4L0 O5 C17 SING N N 16 4L0 C13 C12 SING N N 17 4L0 C14 H26 SING N N 18 4L0 C14 H27 SING N N 19 4L0 C15 H28 SING N N 20 4L0 C15 H29 SING N N 21 4L0 C16 H30 SING N N 22 4L0 C16 H31 SING N N 23 4L0 CA HA SING N N 24 4L0 CB HB2 SING N N 25 4L0 CB HB3 SING N N 26 4L0 CD HD2 SING N N 27 4L0 CD HD3 SING N N 28 4L0 C42 H69 SING N N 29 4L0 C42 H67 SING N N 30 4L0 C42 H68 SING N N 31 4L0 CG HG2 SING N N 32 4L0 C17 H32 SING N N 33 4L0 C17 H33 SING N N 34 4L0 C13 H24 SING N N 35 4L0 C13 H25 SING N N 36 4L0 C12 H22 SING N N 37 4L0 C12 H23 SING N N 38 4L0 C OXT SING N N 39 4L0 OXT HXT SING N N 40 4L0 C12 H21 SING N N 41 # 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 4L0 SMILES ACDLabs 12.01 "N1(CC(CC1C(=O)O)OCCCCCC)C(C)=O" 4L0 InChI InChI 1.03 "InChI=1S/C13H23NO4/c1-3-4-5-6-7-18-11-8-12(13(16)17)14(9-11)10(2)15/h11-12H,3-9H2,1-2H3,(H,16,17)/t11-,12+/m1/s1" 4L0 InChIKey InChI 1.03 BVWGMAOUTMUKFR-NEPJUHHUSA-N 4L0 SMILES_CANONICAL CACTVS 3.385 "CCCCCCO[C@@H]1C[C@H](N(C1)C(C)=O)C(O)=O" 4L0 SMILES CACTVS 3.385 "CCCCCCO[CH]1C[CH](N(C1)C(C)=O)C(O)=O" 4L0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCCO[C@@H]1C[C@H](N(C1)C(=O)C)C(=O)O" 4L0 SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCCOC1CC(N(C1)C(=O)C)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 4L0 "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-1-acetyl-4-(hexyloxy)-L-proline" 4L0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,4R)-1-ethanoyl-4-hexoxy-pyrrolidine-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 4L0 "Create component" 2015-04-02 RCSB 4L0 "Initial release" 2015-07-29 RCSB 4L0 "Modify synonyms" 2020-06-05 PDBE 4L0 "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4L0 _pdbx_chem_comp_synonyms.name "(4R)-1-acetyl-4-(hex-5-en-1-yloxy)-L-proline (bound form)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #