data_D3Q # _chem_comp.id D3Q _chem_comp.name "(2~{R})-2-[(~{R})-(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 2017-12-18 _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 267.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D3Q _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 6FAV _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 D3Q C12 C1 C 0 1 Y N N 7.418 -12.423 -10.977 2.867 -3.316 -0.121 C12 D3Q 1 D3Q C13 C2 C 0 1 Y N N 7.982 -12.885 -9.776 2.490 -2.542 -1.203 C13 D3Q 2 D3Q C14 C3 C 0 1 Y N N 7.488 -12.406 -8.546 1.764 -1.383 -1.004 C14 D3Q 3 D3Q C15 C4 C 0 1 N N R 6.518 -9.623 -6.770 1.311 1.429 -0.229 C15 D3Q 4 D3Q C01 C5 C 0 1 N N N 2.652 -14.347 -5.782 -5.480 -0.355 0.568 C01 D3Q 5 D3Q C03 C6 C 0 1 Y N N 2.387 -12.158 -6.650 -3.128 -0.130 0.309 C03 D3Q 6 D3Q C04 C7 C 0 1 Y N N 1.634 -11.000 -6.898 -3.325 -0.238 -1.059 C04 D3Q 7 D3Q C05 C8 C 0 1 Y N N 2.278 -9.817 -7.233 -2.244 -0.183 -1.918 C05 D3Q 8 D3Q C06 C9 C 0 1 Y N N 3.658 -9.775 -7.334 -0.967 -0.019 -1.415 C06 D3Q 9 D3Q C07 C10 C 0 1 Y N N 4.400 -10.961 -7.070 -0.768 0.089 -0.051 C07 D3Q 10 D3Q C08 C11 C 0 1 N N R 5.963 -10.995 -7.139 0.626 0.268 0.495 C08 D3Q 11 D3Q C09 C12 C 0 1 Y N N 6.458 -11.489 -8.511 1.416 -0.996 0.277 C09 D3Q 12 D3Q C10 C13 C 0 1 Y N N 5.884 -11.046 -9.723 1.793 -1.770 1.359 C10 D3Q 13 D3Q C11 C14 C 0 1 Y N N 6.393 -11.509 -10.955 2.520 -2.929 1.160 C11 D3Q 14 D3Q C17 C15 C 0 1 N N N 8.521 -9.974 -5.410 2.991 3.049 0.319 C17 D3Q 15 D3Q C18 C16 C 0 1 N N N 7.195 -9.910 -4.515 1.727 3.795 -0.159 C18 D3Q 16 D3Q C19 C17 C 0 1 N N N 6.203 -9.222 -5.486 0.596 2.764 0.095 C19 D3Q 17 D3Q C20 C18 C 0 1 Y N N 3.784 -12.120 -6.738 -1.845 0.040 0.812 C20 D3Q 18 D3Q N16 N1 N 0 1 N N N 8.147 -9.792 -6.683 2.690 1.607 0.275 N16 D3Q 19 D3Q O02 O1 O 0 1 N N N 1.770 -13.407 -6.294 -4.189 -0.184 1.156 O02 D3Q 20 D3Q H1 H1 H 0 1 N N N 7.792 -12.788 -11.922 3.430 -4.224 -0.277 H1 D3Q 21 D3Q H2 H2 H 0 1 N N N 8.789 -13.603 -9.795 2.761 -2.844 -2.204 H2 D3Q 22 D3Q H3 H3 H 0 1 N N N 7.920 -12.760 -7.622 1.469 -0.778 -1.849 H3 D3Q 23 D3Q H4 H4 H 0 1 N N N 6.266 -8.875 -7.536 1.320 1.255 -1.305 H4 D3Q 24 D3Q H5 H5 H 0 1 N N N 2.104 -15.269 -5.536 -6.236 -0.382 1.353 H5 D3Q 25 D3Q H6 H6 H 0 1 N N N 3.426 -14.569 -6.531 -5.686 0.477 -0.105 H6 D3Q 26 D3Q H7 H7 H 0 1 N N N 3.125 -13.948 -4.873 -5.504 -1.290 0.009 H7 D3Q 27 D3Q H8 H8 H 0 1 N N N 0.557 -11.029 -6.828 -4.322 -0.366 -1.453 H8 D3Q 28 D3Q H9 H9 H 0 1 N N N 1.699 -8.924 -7.416 -2.397 -0.267 -2.984 H9 D3Q 29 D3Q H10 H10 H 0 1 N N N 4.162 -8.860 -7.608 -0.124 0.024 -2.088 H10 D3Q 30 D3Q H11 H11 H 0 1 N N N 6.309 -11.713 -6.381 0.573 0.485 1.561 H11 D3Q 31 D3Q H12 H12 H 0 1 N N N 5.056 -10.353 -9.707 1.521 -1.469 2.360 H12 D3Q 32 D3Q H13 H13 H 0 1 N N N 5.976 -11.144 -11.882 2.815 -3.533 2.005 H13 D3Q 33 D3Q H14 H14 H 0 1 N N N 9.006 -10.955 -5.296 3.827 3.274 -0.344 H14 D3Q 34 D3Q H15 H15 H 0 1 N N N 9.220 -9.181 -5.105 3.235 3.349 1.338 H15 D3Q 35 D3Q H16 H16 H 0 1 N N N 7.351 -9.309 -3.607 1.566 4.697 0.431 H16 D3Q 36 D3Q H17 H17 H 0 1 N N N 6.850 -10.916 -4.234 1.800 4.038 -1.219 H17 D3Q 37 D3Q H18 H18 H 0 1 N N N 6.296 -8.129 -5.403 -0.243 2.931 -0.579 H18 D3Q 38 D3Q H19 H19 H 0 1 N N N 5.173 -9.522 -5.243 0.271 2.790 1.135 H19 D3Q 39 D3Q H20 H20 H 0 1 N N N 4.366 -13.009 -6.542 -1.689 0.125 1.877 H20 D3Q 40 D3Q H21 H21 H 0 1 N N N 8.427 -10.583 -7.227 2.799 1.187 1.186 H21 D3Q 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 D3Q C12 C11 DOUB Y N 1 D3Q C12 C13 SING Y N 2 D3Q C11 C10 SING Y N 3 D3Q C13 C14 DOUB Y N 4 D3Q C10 C09 DOUB Y N 5 D3Q C14 C09 SING Y N 6 D3Q C09 C08 SING N N 7 D3Q C06 C05 DOUB Y N 8 D3Q C06 C07 SING Y N 9 D3Q C05 C04 SING Y N 10 D3Q C08 C07 SING N N 11 D3Q C08 C15 SING N N 12 D3Q C07 C20 DOUB Y N 13 D3Q C04 C03 DOUB Y N 14 D3Q C15 N16 SING N N 15 D3Q C15 C19 SING N N 16 D3Q C20 C03 SING Y N 17 D3Q N16 C17 SING N N 18 D3Q C03 O02 SING N N 19 D3Q O02 C01 SING N N 20 D3Q C19 C18 SING N N 21 D3Q C17 C18 SING N N 22 D3Q C12 H1 SING N N 23 D3Q C13 H2 SING N N 24 D3Q C14 H3 SING N N 25 D3Q C15 H4 SING N N 26 D3Q C01 H5 SING N N 27 D3Q C01 H6 SING N N 28 D3Q C01 H7 SING N N 29 D3Q C04 H8 SING N N 30 D3Q C05 H9 SING N N 31 D3Q C06 H10 SING N N 32 D3Q C08 H11 SING N N 33 D3Q C10 H12 SING N N 34 D3Q C11 H13 SING N N 35 D3Q C17 H14 SING N N 36 D3Q C17 H15 SING N N 37 D3Q C18 H16 SING N N 38 D3Q C18 H17 SING N N 39 D3Q C19 H18 SING N N 40 D3Q C19 H19 SING N N 41 D3Q C20 H20 SING N N 42 D3Q 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 D3Q 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" D3Q InChIKey InChI 1.03 JABPEOHMWOYYAX-QZTJIDSGSA-N D3Q SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)[C@H]([C@H]2CCCN2)c3ccccc3" D3Q SMILES CACTVS 3.385 "COc1cccc(c1)[CH]([CH]2CCCN2)c3ccccc3" D3Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1)[C@@H](c2ccccc2)[C@H]3CCCN3" D3Q 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 D3Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-[(~{R})-(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 D3Q "Create component" 2017-12-18 EBI D3Q "Initial release" 2018-05-16 RCSB #