data_D4K # _chem_comp.id D4K _chem_comp.name "(2~{R})-2-[(~{S})-(3-methoxyphenyl)-phenyl-methyl]pyrrolidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-20 _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 267.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D4K _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 6FBW _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 D4K C14 C1 C 0 1 Y N N 3.379 -9.375 -7.511 -1.791 -1.381 -0.990 C14 D4K 1 D4K C10 C2 C 0 1 Y N N 3.172 -11.607 -6.710 -1.829 -1.750 1.376 C10 D4K 2 D4K C13 C3 C 0 1 Y N N 1.999 -9.259 -7.457 -2.529 -2.534 -1.181 C13 D4K 3 D4K C11 C4 C 0 1 Y N N 1.791 -11.497 -6.652 -2.568 -2.903 1.184 C11 D4K 4 D4K C12 C5 C 0 1 Y N N 1.204 -10.330 -7.018 -2.918 -3.295 -0.094 C12 D4K 5 D4K C01 C6 C 0 1 N N N 8.662 -13.995 -11.243 5.464 -0.403 0.550 C01 D4K 6 D4K C03 C7 C 0 1 Y N N 7.119 -12.706 -9.950 3.113 -0.160 0.299 C03 D4K 7 D4K C04 C8 C 0 1 Y N N 6.608 -12.151 -11.118 3.302 -0.288 -1.069 C04 D4K 8 D4K C05 C9 C 0 1 Y N N 5.688 -11.065 -11.016 2.218 -0.236 -1.923 C05 D4K 9 D4K C06 C10 C 0 1 Y N N 5.317 -10.610 -9.778 0.944 -0.056 -1.415 C06 D4K 10 D4K C07 C11 C 0 1 Y N N 5.863 -11.205 -8.598 0.753 0.072 -0.052 C07 D4K 11 D4K C08 C12 C 0 1 N N S 5.507 -10.731 -7.186 -0.637 0.268 0.498 C08 D4K 12 D4K C09 C13 C 0 1 Y N N 3.976 -10.543 -7.139 -1.441 -0.989 0.289 C09 D4K 13 D4K C15 C14 C 0 1 N N R 6.336 -9.503 -6.832 -1.313 1.433 -0.228 C15 D4K 14 D4K C17 C15 C 0 1 N N N 8.019 -10.133 -5.309 -1.518 3.796 0.123 C17 D4K 15 D4K C18 C16 C 0 1 N N N 6.749 -9.831 -4.522 -2.934 3.193 0.000 C18 D4K 16 D4K C19 C17 C 0 1 N N N 5.952 -9.083 -5.312 -2.713 1.704 0.376 C19 D4K 17 D4K C20 C18 C 0 1 Y N N 6.750 -12.242 -8.696 1.834 0.021 0.806 C20 D4K 18 D4K N16 N1 N 0 1 N N N 7.650 -9.764 -6.775 -0.558 2.685 -0.007 N16 D4K 19 D4K O02 O1 O 0 1 N N N 8.018 -13.778 -9.976 4.177 -0.216 1.142 O02 D4K 20 D4K H1 H1 H 0 1 N N N 3.980 -8.543 -7.847 -1.484 -0.789 -1.839 H1 D4K 21 D4K H2 H2 H 0 1 N N N 3.639 -12.536 -6.417 -1.556 -1.444 2.375 H2 D4K 22 D4K H3 H3 H 0 1 N N N 1.529 -8.334 -7.756 -2.803 -2.841 -2.180 H3 D4K 23 D4K H4 H4 H 0 1 N N N 1.190 -12.330 -6.319 -2.870 -3.498 2.033 H4 D4K 24 D4K H5 H5 H 0 1 N N N 0.130 -10.225 -6.972 -3.495 -4.195 -0.244 H5 D4K 25 D4K H6 H6 H 0 1 N N N 9.346 -14.853 -11.165 5.477 -1.344 -0.001 H6 D4K 26 D4K H7 H7 H 0 1 N N N 7.901 -14.201 -12.010 5.674 0.421 -0.132 H7 D4K 27 D4K H8 H8 H 0 1 N N N 9.232 -13.097 -11.523 6.223 -0.430 1.332 H8 D4K 28 D4K H9 H9 H 0 1 N N N 6.902 -12.535 -12.084 4.297 -0.428 -1.466 H9 D4K 29 D4K H10 H10 H 0 1 N N N 5.287 -10.605 -11.907 2.365 -0.335 -2.988 H10 D4K 30 D4K H11 H11 H 0 1 N N N 4.609 -9.799 -9.693 0.098 -0.016 -2.085 H11 D4K 31 D4K H12 H12 H 0 1 N N N 5.769 -11.534 -6.482 -0.578 0.488 1.564 H12 D4K 32 D4K H13 H13 H 0 1 N N N 6.089 -8.670 -7.506 -1.392 1.220 -1.294 H13 D4K 33 D4K H14 H14 H 0 1 N N N 8.285 -11.197 -5.229 -1.354 4.523 -0.672 H14 D4K 34 D4K H15 H15 H 0 1 N N N 8.857 -9.518 -4.950 -1.403 4.277 1.095 H15 D4K 35 D4K H16 H16 H 0 1 N N N 6.998 -9.276 -3.606 -3.618 3.670 0.702 H16 D4K 36 D4K H17 H17 H 0 1 N N N 6.240 -10.769 -4.255 -3.304 3.285 -1.020 H17 D4K 37 D4K H18 H18 H 0 1 N N N 6.143 -8.012 -5.148 -3.468 1.069 -0.087 H18 D4K 38 D4K H19 H19 H 0 1 N N N 4.893 -9.302 -5.108 -2.705 1.571 1.458 H19 D4K 39 D4K H20 H20 H 0 1 N N N 7.159 -12.695 -7.805 1.684 0.120 1.871 H20 D4K 40 D4K H21 H21 H 0 1 N N N 7.868 -10.530 -7.380 0.027 2.614 0.813 H21 D4K 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 D4K C01 O02 SING N N 1 D4K C04 C05 DOUB Y N 2 D4K C04 C03 SING Y N 3 D4K C05 C06 SING Y N 4 D4K O02 C03 SING N N 5 D4K C03 C20 DOUB Y N 6 D4K C06 C07 DOUB Y N 7 D4K C20 C07 SING Y N 8 D4K C07 C08 SING N N 9 D4K C14 C13 DOUB Y N 10 D4K C14 C09 SING Y N 11 D4K C13 C12 SING Y N 12 D4K C08 C09 SING N N 13 D4K C08 C15 SING N N 14 D4K C09 C10 DOUB Y N 15 D4K C12 C11 DOUB Y N 16 D4K C15 N16 SING N N 17 D4K C15 C19 SING N N 18 D4K N16 C17 SING N N 19 D4K C10 C11 SING Y N 20 D4K C19 C18 SING N N 21 D4K C17 C18 SING N N 22 D4K C14 H1 SING N N 23 D4K C10 H2 SING N N 24 D4K C13 H3 SING N N 25 D4K C11 H4 SING N N 26 D4K C12 H5 SING N N 27 D4K C01 H6 SING N N 28 D4K C01 H7 SING N N 29 D4K C01 H8 SING N N 30 D4K C04 H9 SING N N 31 D4K C05 H10 SING N N 32 D4K C06 H11 SING N N 33 D4K C08 H12 SING N N 34 D4K C15 H13 SING N N 35 D4K C17 H14 SING N N 36 D4K C17 H15 SING N N 37 D4K C18 H16 SING N N 38 D4K C18 H17 SING N N 39 D4K C19 H18 SING N N 40 D4K C19 H19 SING N N 41 D4K C20 H20 SING N N 42 D4K N16 H21 SING N N 43 # 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 D4K InChI InChI 1.03 "InChI=1S/C18H21NO/c1-20-16-10-5-9-15(13-16)18(17-11-6-12-19-17)14-7-3-2-4-8-14/h2-5,7-10,13,17-19H,6,11-12H2,1H3/t17-,18+/m1/s1" D4K InChIKey InChI 1.03 JABPEOHMWOYYAX-MSOLQXFVSA-N D4K SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)[C@@H]([C@H]2CCCN2)c3ccccc3" D4K SMILES CACTVS 3.385 "COc1cccc(c1)[CH]([CH]2CCCN2)c3ccccc3" D4K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1)[C@H](c2ccccc2)[C@H]3CCCN3" D4K SMILES "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1)C(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 D4K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-[(~{S})-(3-methoxyphenyl)-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 D4K "Create component" 2017-12-20 EBI D4K "Initial release" 2018-05-16 RCSB #