data_D8D # _chem_comp.id D8D _chem_comp.name "1-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-L-proline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H24 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-23 _chem_comp.pdbx_modified_date 2020-04-17 _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 268.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D8D _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 5QBE _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.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 D8D C4 C1 C 0 1 N N N 6.469 -11.865 33.473 2.737 0.000 -1.021 C4 D8D 1 D8D C5 C2 C 0 1 N N N 5.635 -10.749 34.093 4.048 -0.685 -0.633 C5 D8D 2 D8D C6 C3 C 0 1 N N N 4.195 -11.179 34.300 4.201 -0.669 0.889 C6 D8D 3 D8D N1 N1 N 0 1 N N N 8.489 -14.159 34.027 -0.877 -0.786 -0.172 N1 D8D 4 D8D C7 C4 C 0 1 N N N 3.836 -12.322 33.376 3.027 -1.415 1.528 C7 D8D 5 D8D C8 C5 C 0 1 N N N 4.656 -13.568 33.698 1.716 -0.729 1.139 C8 D8D 6 D8D C9 C6 C 0 1 N N N 9.490 -15.143 33.458 -0.904 -2.192 -0.628 C9 D8D 7 D8D C10 C7 C 0 1 N N N 10.551 -15.261 34.485 -2.408 -2.556 -0.698 C10 D8D 8 D8D C11 C8 C 0 1 N N N 9.778 -15.204 35.771 -3.028 -1.229 -1.210 C11 D8D 9 D8D C12 C9 C 0 1 N N S 8.687 -14.164 35.526 -2.160 -0.152 -0.525 C12 D8D 10 D8D C13 C10 C 0 1 N N N 9.190 -12.706 35.840 -2.848 0.343 0.721 C13 D8D 11 D8D O2 O1 O 0 1 N N N 9.214 -12.456 37.066 -4.038 0.957 0.632 O2 D8D 12 D8D O1 O2 O 0 1 N N N 9.518 -11.916 34.928 -2.327 0.189 1.800 O1 D8D 13 D8D C2 C11 C 0 1 N N R 7.080 -14.341 33.514 0.251 -0.060 -0.771 C2 D8D 14 D8D C1 C12 C 0 1 N N N 6.592 -15.747 33.850 0.259 1.360 -0.268 C1 D8D 15 D8D O O3 O 0 1 N N N 6.394 -16.066 35.019 -0.198 1.619 0.825 O D8D 16 D8D N N2 N 0 1 N N N 6.408 -16.569 32.826 0.773 2.343 -1.033 N D8D 17 D8D C C13 C 0 1 N N N 5.973 -17.942 33.009 0.880 3.705 -0.503 C D8D 18 D8D C3 C14 C 0 1 N N N 6.108 -13.235 34.043 1.563 -0.746 -0.383 C3 D8D 19 D8D H1 H1 H 0 1 N N N 7.532 -11.666 33.673 2.747 1.031 -0.668 H1 D8D 20 D8D H2 H2 H 0 1 N N N 6.296 -11.876 32.387 2.628 -0.011 -2.106 H2 D8D 21 D8D H3 H3 H 0 1 N N N 6.070 -10.476 35.066 4.038 -1.716 -0.986 H3 D8D 22 D8D H4 H4 H 0 1 N N N 5.654 -9.875 33.425 4.884 -0.154 -1.088 H4 D8D 23 D8D H5 H5 H 0 1 N N N 3.531 -10.327 34.094 5.135 -1.157 1.166 H5 D8D 24 D8D H6 H6 H 0 1 N N N 4.062 -11.503 35.343 4.211 0.362 1.242 H6 D8D 25 D8D H8 H8 H 0 1 N N N 4.035 -12.020 32.337 3.017 -2.446 1.174 H8 D8D 26 D8D H9 H9 H 0 1 N N N 2.767 -12.555 33.492 3.136 -1.403 2.612 H9 D8D 27 D8D H10 H10 H 0 1 N N N 4.197 -14.081 34.556 0.880 -1.261 1.594 H10 D8D 28 D8D H11 H11 H 0 1 N N N 4.644 -14.235 32.823 1.726 0.302 1.492 H11 D8D 29 D8D H12 H12 H 0 1 N N N 9.014 -16.119 33.283 -0.446 -2.280 -1.613 H12 D8D 30 D8D H13 H13 H 0 1 N N N 9.908 -14.764 32.514 -0.392 -2.833 0.089 H13 D8D 31 D8D H14 H14 H 0 1 N N N 11.091 -16.215 34.389 -2.582 -3.366 -1.405 H14 D8D 32 D8D H15 H15 H 0 1 N N N 11.265 -14.427 34.415 -2.795 -2.811 0.289 H15 D8D 33 D8D H16 H16 H 0 1 N N N 9.334 -16.184 36.000 -2.944 -1.158 -2.295 H16 D8D 34 D8D H17 H17 H 0 1 N N N 10.430 -14.894 36.601 -4.069 -1.144 -0.899 H17 D8D 35 D8D H18 H18 H 0 1 N N N 7.760 -14.397 36.071 -1.988 0.677 -1.211 H18 D8D 36 D8D H19 H19 H 0 1 N N N 9.522 -11.568 37.203 -4.440 1.258 1.458 H19 D8D 37 D8D H20 H20 H 0 1 N N N 7.107 -14.252 32.418 0.148 -0.061 -1.856 H20 D8D 38 D8D H21 H21 H 0 1 N N N 6.574 -16.233 31.899 1.073 2.150 -1.935 H21 D8D 39 D8D H22 H22 H 0 1 N N N 5.888 -18.434 32.029 1.316 4.357 -1.260 H22 D8D 40 D8D H23 H23 H 0 1 N N N 6.707 -18.480 33.626 -0.112 4.070 -0.237 H23 D8D 41 D8D H24 H24 H 0 1 N N N 4.994 -17.953 33.511 1.515 3.701 0.383 H24 D8D 42 D8D H25 H25 H 0 1 N N N 6.204 -13.193 35.138 1.552 -1.777 -0.736 H25 D8D 43 # # 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 D8D N C SING N N 1 D8D N C1 SING N N 2 D8D C7 C8 SING N N 3 D8D C7 C6 SING N N 4 D8D C9 N1 SING N N 5 D8D C9 C10 SING N N 6 D8D C4 C3 SING N N 7 D8D C4 C5 SING N N 8 D8D C2 C1 SING N N 9 D8D C2 N1 SING N N 10 D8D C2 C3 SING N N 11 D8D C8 C3 SING N N 12 D8D C1 O DOUB N N 13 D8D N1 C12 SING N N 14 D8D C5 C6 SING N N 15 D8D C10 C11 SING N N 16 D8D O1 C13 DOUB N N 17 D8D C12 C11 SING N N 18 D8D C12 C13 SING N N 19 D8D C13 O2 SING N N 20 D8D C4 H1 SING N N 21 D8D C4 H2 SING N N 22 D8D C5 H3 SING N N 23 D8D C5 H4 SING N N 24 D8D C6 H5 SING N N 25 D8D C6 H6 SING N N 26 D8D C7 H8 SING N N 27 D8D C7 H9 SING N N 28 D8D C8 H10 SING N N 29 D8D C8 H11 SING N N 30 D8D C9 H12 SING N N 31 D8D C9 H13 SING N N 32 D8D C10 H14 SING N N 33 D8D C10 H15 SING N N 34 D8D C11 H16 SING N N 35 D8D C11 H17 SING N N 36 D8D C12 H18 SING N N 37 D8D O2 H19 SING N N 38 D8D C2 H20 SING N N 39 D8D N H21 SING N N 40 D8D C H22 SING N N 41 D8D C H23 SING N N 42 D8D C H24 SING N N 43 D8D C3 H25 SING N N 44 # # 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 D8D SMILES ACDLabs 12.01 "C1C(CCCC1)C(N2C(CCC2)C(O)=O)C(=O)NC" D8D InChI InChI 1.03 "InChI=1S/C14H24N2O3/c1-15-13(17)12(10-6-3-2-4-7-10)16-9-5-8-11(16)14(18)19/h10-12H,2-9H2,1H3,(H,15,17)(H,18,19)/t11-,12+/m0/s1" D8D InChIKey InChI 1.03 OCMCWMIWKWLBKH-NWDGAFQWSA-N D8D SMILES_CANONICAL CACTVS 3.385 "CNC(=O)[C@@H](C1CCCCC1)N2CCC[C@H]2C(O)=O" D8D SMILES CACTVS 3.385 "CNC(=O)[CH](C1CCCCC1)N2CCC[CH]2C(O)=O" D8D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNC(=O)[C@@H](C1CCCCC1)N2CCC[C@H]2C(=O)O" D8D SMILES "OpenEye OEToolkits" 2.0.6 "CNC(=O)C(C1CCCCC1)N2CCCC2C(=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 D8D "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-L-proline" D8D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-1-[(1~{R})-1-cyclohexyl-2-(methylamino)-2-oxidanylidene-ethyl]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 D8D "Create component" 2017-10-23 RCSB D8D "Initial release" 2020-04-22 RCSB ##