data_60H # _chem_comp.id 60H _chem_comp.name "(2~{S})-2-(diphenylmethyl)pyrrolidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-08 _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 237.339 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 60H _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 5HF3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 60H N10 N1 N 0 1 N N N Y Y N -21.555 -17.677 -1.078 -0.594 1.697 -0.814 N10 60H 1 60H C38 C1 C 0 1 N N S N N N -20.805 -18.873 -1.464 -0.403 1.564 0.653 C38 60H 2 60H C39 C2 C 0 1 N N N N N N -21.717 -19.795 -2.307 0.133 0.174 1.003 C39 60H 3 60H C46 C3 C 0 1 Y N N N N N -20.983 -20.950 -2.975 -0.765 -0.877 0.403 C46 60H 4 60H C51 C4 C 0 1 Y N N N N N -21.690 -21.956 -3.616 -1.322 -1.852 1.210 C51 60H 5 60H C50 C5 C 0 1 Y N N N N N -21.028 -22.962 -4.297 -2.146 -2.816 0.660 C50 60H 6 60H C49 C6 C 0 1 Y N N N N N -19.652 -22.975 -4.348 -2.413 -2.805 -0.696 C49 60H 7 60H C48 C7 C 0 1 Y N N N N N -18.938 -21.981 -3.719 -1.857 -1.830 -1.502 C48 60H 8 60H C47 C8 C 0 1 Y N N N N N -19.598 -20.976 -3.031 -1.038 -0.862 -0.952 C47 60H 9 60H C40 C9 C 0 1 Y N N N N N -22.957 -20.279 -1.571 1.526 0.019 0.449 C40 60H 10 60H C45 C10 C 0 1 Y N N N N N -22.961 -21.484 -0.883 2.581 -0.258 1.299 C45 60H 11 60H C44 C11 C 0 1 Y N N N N N -24.107 -21.931 -0.251 3.859 -0.400 0.791 C44 60H 12 60H C43 C12 C 0 1 Y N N N N N -25.259 -21.180 -0.292 4.082 -0.266 -0.567 C43 60H 13 60H C42 C13 C 0 1 Y N N N N N -25.267 -19.980 -0.966 3.027 0.011 -1.417 C42 60H 14 60H C41 C14 C 0 1 Y N N N N N -24.123 -19.529 -1.602 1.748 0.148 -0.909 C41 60H 15 60H C37 C15 C 0 1 N N N N N N -20.396 -19.474 -0.114 -1.834 1.755 1.215 C37 60H 16 60H C36 C16 C 0 1 N N N N N N -21.403 -18.950 0.896 -2.425 2.845 0.292 C36 60H 17 60H C35 C17 C 0 1 N N N N N N -22.065 -17.725 0.299 -1.582 2.783 -0.995 C35 60H 18 60H H1 H1 H 0 1 N Y N Y Y N -20.953 -16.884 -1.165 0.277 1.920 -1.273 H1 60H 19 60H H66 H3 H 0 1 N N N N N N -19.909 -18.606 -2.043 0.265 2.340 1.026 H66 60H 20 60H H67 H4 H 0 1 N N N N N N -22.088 -19.165 -3.129 0.158 0.056 2.086 H67 60H 21 60H H77 H5 H 0 1 N N N N N N -22.770 -21.954 -3.583 -1.113 -1.861 2.270 H77 60H 22 60H H76 H6 H 0 1 N N N N N N -21.592 -23.740 -4.790 -2.580 -3.578 1.290 H76 60H 23 60H H75 H7 H 0 1 N N N N N N -19.136 -23.761 -4.879 -3.056 -3.559 -1.125 H75 60H 24 60H H74 H8 H 0 1 N N N N N N -17.859 -21.984 -3.762 -2.066 -1.822 -2.562 H74 60H 25 60H H73 H9 H 0 1 N N N N N N -19.028 -20.205 -2.533 -0.603 -0.100 -1.582 H73 60H 26 60H H72 H10 H 0 1 N N N N N N -22.060 -22.079 -0.841 2.407 -0.363 2.359 H72 60H 27 60H H71 H11 H 0 1 N N N N N N -24.098 -22.873 0.277 4.683 -0.616 1.454 H71 60H 28 60H H70 H12 H 0 1 N N N N N N -26.153 -21.530 0.202 5.080 -0.377 -0.964 H70 60H 29 60H H69 H13 H 0 1 N N N N N N -26.170 -19.388 -0.999 3.201 0.116 -2.477 H69 60H 30 60H H68 H14 H 0 1 N N N N N N -24.139 -18.585 -2.127 0.924 0.359 -1.574 H68 60H 31 60H H65 H15 H 0 1 N N N N N N -20.433 -20.573 -0.157 -2.406 0.831 1.137 H65 60H 32 60H H64 H16 H 0 1 N N N N N N -19.380 -19.152 0.156 -1.798 2.102 2.248 H64 60H 33 60H H63 H17 H 0 1 N N N N N N -22.160 -19.721 1.104 -3.470 2.628 0.071 H63 60H 34 60H H62 H18 H 0 1 N N N N N N -20.889 -18.680 1.830 -2.334 3.826 0.759 H62 60H 35 60H H60 H19 H 0 1 N N N N N N -21.780 -16.818 0.853 -1.067 3.732 -1.148 H60 60H 36 60H H61 H20 H 0 1 N N N N N N -23.160 -17.830 0.306 -2.223 2.564 -1.849 H61 60H 37 # 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 60H C49 C50 DOUB Y N 1 60H C49 C48 SING Y N 2 60H C50 C51 SING Y N 3 60H C48 C47 DOUB Y N 4 60H C51 C46 DOUB Y N 5 60H C47 C46 SING Y N 6 60H C46 C39 SING N N 7 60H C39 C40 SING N N 8 60H C39 C38 SING N N 9 60H C41 C40 DOUB Y N 10 60H C41 C42 SING Y N 11 60H C40 C45 SING Y N 12 60H C38 N10 SING N N 13 60H C38 C37 SING N N 14 60H N10 C35 SING N N 15 60H C42 C43 DOUB Y N 16 60H C45 C44 DOUB Y N 17 60H C43 C44 SING Y N 18 60H C37 C36 SING N N 19 60H C35 C36 SING N N 20 60H N10 H1 SING N N 21 60H C38 H66 SING N N 22 60H C39 H67 SING N N 23 60H C51 H77 SING N N 24 60H C50 H76 SING N N 25 60H C49 H75 SING N N 26 60H C48 H74 SING N N 27 60H C47 H73 SING N N 28 60H C45 H72 SING N N 29 60H C44 H71 SING N N 30 60H C43 H70 SING N N 31 60H C42 H69 SING N N 32 60H C41 H68 SING N N 33 60H C37 H65 SING N N 34 60H C37 H64 SING N N 35 60H C36 H63 SING N N 36 60H C36 H62 SING N N 37 60H C35 H60 SING N N 38 60H C35 H61 SING N N 39 # 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 60H InChI InChI 1.03 "InChI=1S/C17H19N/c1-3-8-14(9-4-1)17(16-12-7-13-18-16)15-10-5-2-6-11-15/h1-6,8-11,16-18H,7,12-13H2/t16-/m0/s1" 60H InChIKey InChI 1.03 OXOBKZZXZVFOBB-INIZCTEOSA-N 60H SMILES_CANONICAL CACTVS 3.385 "C1CN[C@@H](C1)C(c2ccccc2)c3ccccc3" 60H SMILES CACTVS 3.385 "C1CN[CH](C1)C(c2ccccc2)c3ccccc3" 60H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)C(c2ccccc2)[C@@H]3CCCN3" 60H SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)C(c2ccccc2)C3CCCN3" # _pdbx_chem_comp_identifier.comp_id 60H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-(diphenylmethyl)pyrrolidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 60H "Create component" 2016-01-08 EBI 60H "Initial release" 2016-01-27 RCSB 60H "Modify backbone" 2023-11-03 PDBE #