data_D0L # _chem_comp.id D0L _chem_comp.name "(2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H32 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-29 _chem_comp.pdbx_modified_date 2020-03-13 _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 360.490 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D0L _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 6K58 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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.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 D0L C1 C1 C 0 1 Y N N 13.992 31.300 -3.834 -3.510 -1.835 1.504 C1 D0L 1 D0L C2 C2 C 0 1 Y N N 15.200 30.694 -3.519 -3.839 -1.798 0.162 C2 D0L 2 D0L C15 C3 C 0 1 N N N 18.047 25.933 -6.976 2.105 0.569 0.757 C15 D0L 3 D0L C14 C4 C 0 1 N N N 18.819 28.186 -7.304 1.727 2.884 1.375 C14 D0L 4 D0L C7 C5 C 0 1 N N N 15.265 29.418 -2.709 -4.348 -0.520 -0.454 C7 D0L 5 D0L C12 C6 C 0 1 N N N 19.569 28.512 -5.099 -0.671 2.745 1.688 C12 D0L 6 D0L C10 C7 C 0 1 N N N 17.579 27.440 -4.065 -1.017 0.986 -0.068 C10 D0L 7 D0L C3 C8 C 0 1 Y N N 16.378 31.207 -4.005 -3.702 -2.933 -0.615 C3 D0L 8 D0L C13 C9 C 0 1 N N N 19.205 29.295 -6.357 0.611 3.316 2.350 C13 D0L 9 D0L C11 C10 C 0 1 N N S 18.618 27.284 -5.115 -0.147 1.418 1.085 C11 D0L 10 D0L C6 C11 C 0 1 Y N N 13.980 32.456 -4.582 -3.039 -3.006 2.068 C6 D0L 11 D0L C8 C12 C 0 1 N N S 15.256 28.143 -3.583 -3.167 0.296 -0.984 C8 D0L 12 D0L C5 C13 C 0 1 Y N N 15.180 32.968 -5.084 -2.896 -4.139 1.290 C5 D0L 13 D0L C9 C14 C 0 1 N N N 14.010 28.155 -4.379 -3.681 1.513 -1.708 C9 D0L 14 D0L C4 C15 C 0 1 Y N N 16.373 32.352 -4.800 -3.236 -4.105 -0.049 C4 D0L 15 D0L O2 O1 O 0 1 N N N 14.071 28.019 -5.627 -3.374 2.618 -1.327 O2 D0L 16 D0L O3 O2 O 0 1 N N N 17.890 27.142 -2.905 -0.543 0.882 -1.179 O3 D0L 17 D0L O1 O3 O 0 1 N N N 12.945 28.293 -3.743 -4.482 1.370 -2.776 O1 D0L 18 D0L N2 N1 N 0 1 N N N 18.024 27.293 -6.462 1.218 1.730 0.611 N2 D0L 19 D0L C16 C16 C 0 1 N N N 17.009 25.051 -6.306 3.419 0.835 0.021 C16 D0L 20 D0L C17 C17 C 0 1 N N N 16.942 23.739 -7.056 4.343 -0.375 0.173 C17 D0L 21 D0L C18 C18 C 0 1 N N N 15.541 23.290 -7.312 5.657 -0.109 -0.563 C18 D0L 22 D0L C19 C19 C 0 1 N N N 15.418 22.354 -8.527 6.582 -1.319 -0.411 C19 D0L 23 D0L C20 C20 C 0 1 N N N 16.457 21.244 -8.592 7.896 -1.053 -1.148 C20 D0L 24 D0L C21 C21 C 0 1 N N N 16.118 20.120 -9.569 8.820 -2.263 -0.996 C21 D0L 25 D0L N1 N2 N 0 1 N N N 16.412 27.944 -4.434 -2.321 0.715 0.137 N1 D0L 26 D0L H1 H1 H 0 1 N N N 13.064 30.866 -3.493 -3.618 -0.948 2.111 H1 D0L 27 D0L H2 H2 H 0 1 N N N 17.846 25.959 -8.057 2.309 0.398 1.814 H2 D0L 28 D0L H3 H3 H 0 1 N N N 19.044 25.504 -6.799 1.623 -0.312 0.334 H3 D0L 29 D0L H4 H4 H 0 1 N N N 19.710 27.672 -7.694 1.964 3.703 0.697 H4 D0L 30 D0L H5 H5 H 0 1 N N N 18.222 28.573 -8.143 2.616 2.594 1.935 H5 D0L 31 D0L H6 H6 H 0 1 N N N 14.396 29.387 -2.035 -5.023 -0.757 -1.276 H6 D0L 32 D0L H7 H7 H 0 1 N N N 16.190 29.428 -2.114 -4.881 0.060 0.299 H7 D0L 33 D0L H8 H8 H 0 1 N N N 20.620 28.190 -5.132 -1.444 2.557 2.433 H8 D0L 34 D0L H9 H9 H 0 1 N N N 19.401 29.122 -4.199 -1.037 3.412 0.907 H9 D0L 35 D0L H10 H10 H 0 1 N N N 17.313 30.721 -3.770 -3.958 -2.904 -1.663 H10 D0L 36 D0L H11 H11 H 0 1 N N N 20.065 29.866 -6.737 0.766 2.873 3.334 H11 D0L 37 D0L H12 H12 H 0 1 N N N 18.363 29.978 -6.175 0.558 4.402 2.419 H12 D0L 38 D0L H13 H13 H 0 1 N N N 19.199 26.364 -4.951 -0.117 0.640 1.849 H13 D0L 39 D0L H14 H14 H 0 1 N N N 13.048 32.965 -4.780 -2.782 -3.034 3.117 H14 D0L 40 D0L H15 H15 H 0 1 N N N 15.197 27.289 -2.892 -2.582 -0.316 -1.671 H15 D0L 41 D0L H16 H16 H 0 1 N N N 15.168 33.855 -5.700 -2.532 -5.055 1.732 H16 D0L 42 D0L H17 H17 H 0 1 N N N 17.299 32.750 -5.189 -3.124 -4.991 -0.658 H17 D0L 43 D0L H18 H18 H 0 1 N N N 12.211 28.278 -4.346 -4.787 2.180 -3.208 H18 D0L 44 D0L H20 H20 H 0 1 N N N 16.027 25.546 -6.334 3.215 1.006 -1.036 H20 D0L 45 D0L H21 H21 H 0 1 N N N 17.297 24.867 -5.260 3.901 1.716 0.445 H21 D0L 46 D0L H22 H22 H 0 1 N N N 17.455 22.968 -6.462 4.547 -0.546 1.230 H22 D0L 47 D0L H23 H23 H 0 1 N N N 17.454 23.860 -8.022 3.861 -1.256 -0.251 H23 D0L 48 D0L H24 H24 H 0 1 N N N 14.916 24.178 -7.490 5.453 0.062 -1.620 H24 D0L 49 D0L H25 H25 H 0 1 N N N 15.176 22.757 -6.422 6.140 0.772 -0.140 H25 D0L 50 D0L H26 H26 H 0 1 N N N 15.512 22.963 -9.438 6.786 -1.489 0.646 H26 D0L 51 D0L H27 H27 H 0 1 N N N 14.422 21.888 -8.499 6.100 -2.200 -0.835 H27 D0L 52 D0L H28 H28 H 0 1 N N N 16.558 20.808 -7.587 7.692 -0.882 -2.205 H28 D0L 53 D0L H29 H29 H 0 1 N N N 17.416 21.688 -8.897 8.378 -0.172 -0.724 H29 D0L 54 D0L H30 H30 H 0 1 N N N 16.918 19.365 -9.552 9.024 -2.433 0.062 H30 D0L 55 D0L H31 H31 H 0 1 N N N 15.167 19.653 -9.274 8.338 -3.144 -1.419 H31 D0L 56 D0L H32 H32 H 0 1 N N N 16.025 20.533 -10.584 9.756 -2.073 -1.520 H32 D0L 57 D0L H33 H33 H 0 1 N N N 16.319 28.213 -5.393 -2.701 0.798 1.026 H33 D0L 58 # # 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 D0L C21 C20 SING N N 1 D0L C20 C19 SING N N 2 D0L C19 C18 SING N N 3 D0L C18 C17 SING N N 4 D0L C14 N2 SING N N 5 D0L C14 C13 SING N N 6 D0L C17 C16 SING N N 7 D0L C15 N2 SING N N 8 D0L C15 C16 SING N N 9 D0L N2 C11 SING N N 10 D0L C13 C12 SING N N 11 D0L O2 C9 DOUB N N 12 D0L C11 C12 SING N N 13 D0L C11 C10 SING N N 14 D0L C5 C4 DOUB Y N 15 D0L C5 C6 SING Y N 16 D0L C4 C3 SING Y N 17 D0L C6 C1 DOUB Y N 18 D0L N1 C10 SING N N 19 D0L N1 C8 SING N N 20 D0L C9 O1 SING N N 21 D0L C9 C8 SING N N 22 D0L C10 O3 DOUB N N 23 D0L C3 C2 DOUB Y N 24 D0L C1 C2 SING Y N 25 D0L C8 C7 SING N N 26 D0L C2 C7 SING N N 27 D0L C1 H1 SING N N 28 D0L C15 H2 SING N N 29 D0L C15 H3 SING N N 30 D0L C14 H4 SING N N 31 D0L C14 H5 SING N N 32 D0L C7 H6 SING N N 33 D0L C7 H7 SING N N 34 D0L C12 H8 SING N N 35 D0L C12 H9 SING N N 36 D0L C3 H10 SING N N 37 D0L C13 H11 SING N N 38 D0L C13 H12 SING N N 39 D0L C11 H13 SING N N 40 D0L C6 H14 SING N N 41 D0L C8 H15 SING N N 42 D0L C5 H16 SING N N 43 D0L C4 H17 SING N N 44 D0L O1 H18 SING N N 45 D0L C16 H20 SING N N 46 D0L C16 H21 SING N N 47 D0L C17 H22 SING N N 48 D0L C17 H23 SING N N 49 D0L C18 H24 SING N N 50 D0L C18 H25 SING N N 51 D0L C19 H26 SING N N 52 D0L C19 H27 SING N N 53 D0L C20 H28 SING N N 54 D0L C20 H29 SING N N 55 D0L C21 H30 SING N N 56 D0L C21 H31 SING N N 57 D0L C21 H32 SING N N 58 D0L N1 H33 SING N N 59 # # 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 D0L InChI InChI 1.03 "InChI=1S/C21H32N2O3/c1-2-3-4-5-9-14-23-15-10-13-19(23)20(24)22-18(21(25)26)16-17-11-7-6-8-12-17/h6-8,11-12,18-19H,2-5,9-10,13-16H2,1H3,(H,22,24)(H,25,26)/t18-,19-/m0/s1" D0L InChIKey InChI 1.03 UZXMNGCHFSENBI-OALUTQOASA-N D0L SMILES_CANONICAL CACTVS 3.385 "CCCCCCCN1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(O)=O" D0L SMILES CACTVS 3.385 "CCCCCCCN1CCC[CH]1C(=O)N[CH](Cc2ccccc2)C(O)=O" D0L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCN1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)O" D0L SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCN1CCCC1C(=O)NC(Cc2ccccc2)C(=O)O" # _pdbx_chem_comp_identifier.comp_id D0L _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-[[(2~{S})-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic 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 D0L "Create component" 2019-05-29 PDBJ D0L "Initial release" 2020-03-18 RCSB ##