data_D3K # _chem_comp.id D3K _chem_comp.name "(2~{R})-2-[(~{R})-[2-(2-methoxyethoxy)phenyl]-phenyl-methyl]pyrrolidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-18 _chem_comp.pdbx_modified_date 2018-05-11 _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 311.418 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D3K _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 6FAW _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.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 D3K C14 C1 C 0 1 Y N N 7.302 -12.356 -8.630 -1.586 -0.127 -2.251 C14 D3K 1 D3K C10 C2 C 0 1 Y N N 3.482 -9.807 -7.332 -0.959 -1.541 1.721 C10 D3K 2 D3K C13 C3 C 0 1 Y N N 6.232 -11.458 -8.597 -1.784 -0.160 -0.883 C13 D3K 3 D3K C11 C4 C 0 1 Y N N 4.220 -10.935 -7.196 -0.153 -0.881 0.813 C11 D3K 4 D3K C12 C5 C 0 1 N N R 5.717 -10.977 -7.234 -0.691 0.300 0.047 C12 D3K 5 D3K C01 C6 C 0 1 N N N 7.834 -15.379 -6.067 4.839 1.910 -1.891 C01 D3K 6 D3K C03 C7 C 0 1 N N N 5.431 -15.289 -6.052 4.013 -0.304 -1.485 C03 D3K 7 D3K C04 C8 C 0 1 N N N 4.252 -14.305 -5.865 3.276 -1.152 -0.446 C04 D3K 8 D3K C06 C9 C 0 1 Y N N 3.545 -12.201 -6.947 1.151 -1.306 0.607 C06 D3K 9 D3K C07 C10 C 0 1 Y N N 2.189 -12.254 -6.867 1.643 -2.394 1.314 C07 D3K 10 D3K C08 C11 C 0 1 Y N N 1.446 -11.082 -6.996 0.834 -3.050 2.221 C08 D3K 11 D3K C09 C12 C 0 1 Y N N 2.068 -9.826 -7.228 -0.466 -2.624 2.425 C09 D3K 12 D3K C15 C13 C 0 1 Y N N 7.793 -12.826 -9.872 -2.591 -0.544 -3.105 C15 D3K 13 D3K C16 C14 C 0 1 Y N N 7.236 -12.352 -11.049 -3.793 -0.992 -2.590 C16 D3K 14 D3K C17 C15 C 0 1 Y N N 6.157 -11.478 -11.028 -3.991 -1.024 -1.223 C17 D3K 15 D3K C18 C16 C 0 1 Y N N 5.661 -11.012 -9.777 -2.984 -0.613 -0.369 C18 D3K 16 D3K C19 C17 C 0 1 N N R 6.398 -9.600 -6.861 -1.256 1.330 1.027 C19 D3K 17 D3K C21 C18 C 0 1 N N N 8.138 -10.111 -5.242 -1.459 3.718 1.092 C21 D3K 18 D3K C22 C19 C 0 1 N N N 6.949 -9.986 -4.554 -0.711 3.254 2.361 C22 D3K 19 D3K C23 C20 C 0 1 N N N 6.007 -9.169 -5.410 -0.131 1.878 1.941 C23 D3K 20 D3K N20 N1 N 0 1 N N N 7.734 -9.755 -6.763 -1.760 2.513 0.298 N20 D3K 21 D3K O02 O1 O 0 1 N N N 6.700 -14.601 -5.820 4.160 1.030 -0.993 O02 D3K 22 D3K O05 O2 O 0 1 N N N 4.419 -13.309 -6.849 1.945 -0.659 -0.286 O05 D3K 23 D3K H1 H1 H 0 1 N N N 7.754 -12.691 -7.708 -0.649 0.228 -2.653 H1 D3K 24 D3K H2 H2 H 0 1 N N N 3.983 -8.870 -7.524 -1.973 -1.207 1.885 H2 D3K 25 D3K H3 H3 H 0 1 N N N 6.050 -11.708 -6.483 0.113 0.754 -0.533 H3 D3K 26 D3K H4 H4 H 0 1 N N N 8.738 -14.784 -5.868 4.910 2.901 -1.445 H4 D3K 27 D3K H5 H5 H 0 1 N N N 7.823 -16.261 -5.410 5.840 1.527 -2.088 H5 D3K 28 D3K H6 H6 H 0 1 N N N 7.834 -15.704 -7.118 4.284 1.972 -2.828 H6 D3K 29 D3K H7 H7 H 0 1 N N N 5.330 -16.118 -5.336 4.997 -0.732 -1.673 H7 D3K 30 D3K H8 H8 H 0 1 N N N 5.414 -15.686 -7.078 3.441 -0.287 -2.413 H8 D3K 31 D3K H9 H9 H 0 1 N N N 4.282 -13.859 -4.860 3.242 -2.188 -0.782 H9 D3K 32 D3K H10 H10 H 0 1 N N N 3.293 -14.825 -6.006 3.802 -1.096 0.507 H10 D3K 33 D3K H11 H11 H 0 1 N N N 1.691 -13.198 -6.705 2.658 -2.727 1.156 H11 D3K 34 D3K H12 H12 H 0 1 N N N 0.370 -11.130 -6.918 1.216 -3.897 2.772 H12 D3K 35 D3K H13 H13 H 0 1 N N N 1.486 -8.921 -7.322 -1.097 -3.138 3.134 H13 D3K 36 D3K H14 H14 H 0 1 N N N 8.595 -13.548 -9.902 -2.437 -0.518 -4.173 H14 D3K 37 D3K H15 H15 H 0 1 N N N 7.647 -12.667 -11.997 -4.580 -1.313 -3.257 H15 D3K 38 D3K H16 H16 H 0 1 N N N 5.699 -11.155 -11.951 -4.930 -1.375 -0.821 H16 D3K 39 D3K H17 H17 H 0 1 N N N 4.840 -10.311 -9.749 -3.138 -0.638 0.700 H17 D3K 40 D3K H18 H18 H 0 1 N N N 6.097 -8.825 -7.581 -2.051 0.886 1.626 H18 D3K 41 D3K H19 H19 H 0 1 N N N 8.528 -11.137 -5.169 -2.385 4.220 1.371 H19 D3K 42 D3K H20 H20 H 0 1 N N N 8.889 -9.405 -4.859 -0.828 4.396 0.517 H20 D3K 43 D3K H21 H21 H 0 1 N N N 7.123 -9.475 -3.595 0.090 3.950 2.612 H21 D3K 44 D3K H22 H22 H 0 1 N N N 6.518 -10.981 -4.367 -1.402 3.146 3.197 H22 D3K 45 D3K H23 H23 H 0 1 N N N 6.168 -8.091 -5.259 0.015 1.235 2.809 H23 D3K 46 D3K H24 H24 H 0 1 N N N 4.958 -9.417 -5.192 0.799 1.999 1.385 H24 D3K 47 D3K H25 H25 H 0 1 N N N 8.026 -10.497 -7.366 -1.349 2.573 -0.621 H25 D3K 48 # 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 D3K C16 C17 DOUB Y N 1 D3K C16 C15 SING Y N 2 D3K C17 C18 SING Y N 3 D3K C15 C14 DOUB Y N 4 D3K C18 C13 DOUB Y N 5 D3K C14 C13 SING Y N 6 D3K C13 C12 SING N N 7 D3K C10 C09 DOUB Y N 8 D3K C10 C11 SING Y N 9 D3K C12 C11 SING N N 10 D3K C12 C19 SING N N 11 D3K C09 C08 SING Y N 12 D3K C11 C06 DOUB Y N 13 D3K C08 C07 DOUB Y N 14 D3K C06 C07 SING Y N 15 D3K C06 O05 SING N N 16 D3K C19 N20 SING N N 17 D3K C19 C23 SING N N 18 D3K O05 C04 SING N N 19 D3K N20 C21 SING N N 20 D3K C01 O02 SING N N 21 D3K C03 C04 SING N N 22 D3K C03 O02 SING N N 23 D3K C23 C22 SING N N 24 D3K C21 C22 SING N N 25 D3K C14 H1 SING N N 26 D3K C10 H2 SING N N 27 D3K C12 H3 SING N N 28 D3K C01 H4 SING N N 29 D3K C01 H5 SING N N 30 D3K C01 H6 SING N N 31 D3K C03 H7 SING N N 32 D3K C03 H8 SING N N 33 D3K C04 H9 SING N N 34 D3K C04 H10 SING N N 35 D3K C07 H11 SING N N 36 D3K C08 H12 SING N N 37 D3K C09 H13 SING N N 38 D3K C15 H14 SING N N 39 D3K C16 H15 SING N N 40 D3K C17 H16 SING N N 41 D3K C18 H17 SING N N 42 D3K C19 H18 SING N N 43 D3K C21 H19 SING N N 44 D3K C21 H20 SING N N 45 D3K C22 H21 SING N N 46 D3K C22 H22 SING N N 47 D3K C23 H23 SING N N 48 D3K C23 H24 SING N N 49 D3K N20 H25 SING N N 50 # 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 D3K InChI InChI 1.03 "InChI=1S/C20H25NO2/c1-22-14-15-23-19-12-6-5-10-17(19)20(18-11-7-13-21-18)16-8-3-2-4-9-16/h2-6,8-10,12,18,20-21H,7,11,13-15H2,1H3/t18-,20-/m1/s1" D3K InChIKey InChI 1.03 ZARLKYUJYNEEOE-UYAOXDASSA-N D3K SMILES_CANONICAL CACTVS 3.385 "COCCOc1ccccc1[C@H]([C@H]2CCCN2)c3ccccc3" D3K SMILES CACTVS 3.385 "COCCOc1ccccc1[CH]([CH]2CCCN2)c3ccccc3" D3K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COCCOc1ccccc1[C@@H](c2ccccc2)[C@H]3CCCN3" D3K SMILES "OpenEye OEToolkits" 2.0.6 "COCCOc1ccccc1C(c2ccccc2)C3CCCN3" # 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 D3K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-[(~{R})-[2-(2-methoxyethoxy)phenyl]-phenyl-methyl]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 D3K "Create component" 2017-12-18 EBI D3K "Initial release" 2018-05-16 RCSB #