data_CXQ # _chem_comp.id CXQ _chem_comp.name benztropine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-13 _chem_comp.pdbx_modified_date 2017-12-29 _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 307.429 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CXQ _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 6F6S _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 CXQ C17 C1 C 0 1 N N N -43.759 12.399 1.035 5.136 0.146 0.396 C17 CXQ 1 CXQ N1 N1 N 0 1 N N N -44.223 12.260 -0.221 3.988 -0.542 -0.210 N1 CXQ 2 CXQ C3 C2 C 0 1 N N S -43.815 11.165 -0.724 3.093 -1.107 0.835 C3 CXQ 3 CXQ C12 C3 C 0 1 N N N -44.838 10.025 -0.162 2.299 0.113 1.355 C12 CXQ 4 CXQ C13 C4 C 0 1 N N N -46.085 10.898 0.166 2.312 1.121 0.187 C13 CXQ 5 CXQ C2 C5 C 0 1 N N R -45.525 12.370 -0.235 3.112 0.417 -0.934 C2 CXQ 6 CXQ C8 C6 C 0 1 N N N -43.917 11.142 -2.263 2.102 -2.045 0.127 C8 CXQ 7 CXQ C6 C7 C 0 1 N N R -45.131 12.062 -2.825 1.231 -1.220 -0.824 C6 CXQ 8 CXQ C7 C8 C 0 1 N N N -46.070 12.685 -1.620 2.123 -0.410 -1.770 C7 CXQ 9 CXQ O1 O1 O 0 1 N N N -45.860 11.370 -3.669 0.410 -0.330 -0.066 O1 CXQ 10 CXQ C1 C9 C 0 1 N N N -46.992 12.066 -4.186 -0.842 -0.026 -0.683 C1 CXQ 11 CXQ C5 C10 C 0 1 Y N N -46.821 12.229 -5.768 -1.876 -1.029 -0.240 C5 CXQ 12 CXQ C19 C11 C 0 1 Y N N -45.824 11.504 -6.446 -2.797 -1.518 -1.147 C19 CXQ 13 CXQ C23 C12 C 0 1 Y N N -45.668 11.643 -7.867 -3.746 -2.438 -0.741 C23 CXQ 14 CXQ C26 C13 C 0 1 Y N N -46.502 12.486 -8.565 -3.774 -2.868 0.572 C26 CXQ 15 CXQ C21 C14 C 0 1 Y N N -47.512 13.219 -7.870 -2.853 -2.378 1.479 C21 CXQ 16 CXQ C9 C15 C 0 1 Y N N -47.664 13.081 -6.467 -1.901 -1.463 1.072 C9 CXQ 17 CXQ C10 C16 C 0 1 Y N N -48.256 9.886 -4.512 -1.960 2.158 -1.176 C10 CXQ 18 CXQ C22 C17 C 0 1 Y N N -49.358 9.072 -4.300 -2.361 3.428 -0.805 C22 CXQ 19 CXQ C25 C18 C 0 1 Y N N -50.435 9.534 -3.522 -2.080 3.898 0.465 C25 CXQ 20 CXQ C24 C19 C 0 1 Y N N -50.393 10.804 -2.967 -1.399 3.098 1.363 C24 CXQ 21 CXQ C18 C20 C 0 1 Y N N -49.297 11.619 -3.174 -0.998 1.828 0.992 C18 CXQ 22 CXQ C4 C21 C 0 1 Y N N -48.221 11.158 -3.949 -1.279 1.358 -0.278 C4 CXQ 23 CXQ H1 H1 H 0 1 N N N -44.119 13.349 1.457 5.706 -0.560 1.000 H1 CXQ 24 CXQ H2 H2 H 0 1 N N N -44.119 11.564 1.653 5.774 0.549 -0.390 H2 CXQ 25 CXQ H3 H3 H 0 1 N N N -42.659 12.398 1.022 4.779 0.960 1.028 H3 CXQ 26 CXQ H5 H5 H 0 1 N N N -42.793 10.892 -0.421 3.649 -1.606 1.629 H5 CXQ 27 CXQ H6 H6 H 0 1 N N N -45.063 9.268 -0.928 1.276 -0.175 1.597 H6 CXQ 28 CXQ H7 H7 H 0 1 N N N -44.441 9.531 0.737 2.791 0.540 2.230 H7 CXQ 29 CXQ H8 H8 H 0 1 N N N -46.352 10.841 1.231 1.295 1.328 -0.146 H8 CXQ 30 CXQ H9 H9 H 0 1 N N N -46.953 10.613 -0.446 2.808 2.044 0.487 H9 CXQ 31 CXQ H10 H10 H 0 1 N N N -45.908 13.101 0.493 3.684 1.123 -1.537 H10 CXQ 32 CXQ H11 H11 H 0 1 N N N -44.082 10.104 -2.589 2.652 -2.796 -0.440 H11 CXQ 33 CXQ H12 H12 H 0 1 N N N -42.971 11.513 -2.684 1.472 -2.537 0.869 H12 CXQ 34 CXQ H13 H13 H 0 1 N N N -44.665 12.922 -3.329 0.598 -1.888 -1.407 H13 CXQ 35 CXQ H14 H14 H 0 1 N N N -46.119 13.777 -1.740 1.506 0.257 -2.371 H14 CXQ 36 CXQ H15 H15 H 0 1 N N N -47.081 12.261 -1.706 2.674 -1.088 -2.422 H15 CXQ 37 CXQ H16 H16 H 0 1 N N N -47.136 13.051 -3.717 -0.734 -0.070 -1.766 H16 CXQ 38 CXQ H17 H17 H 0 1 N N N -45.173 10.840 -5.896 -2.776 -1.182 -2.174 H17 CXQ 39 CXQ H18 H18 H 0 1 N N N -44.900 11.088 -8.385 -4.466 -2.820 -1.450 H18 CXQ 40 CXQ H19 H19 H 0 1 N N N -46.393 12.593 -9.634 -4.519 -3.583 0.891 H19 CXQ 41 CXQ H20 H20 H 0 1 N N N -48.165 13.883 -8.417 -2.875 -2.714 2.506 H20 CXQ 42 CXQ H21 H21 H 0 1 N N N -48.431 13.635 -5.946 -1.181 -1.081 1.781 H21 CXQ 43 CXQ H22 H22 H 0 1 N N N -47.429 9.535 -5.111 -2.184 1.790 -2.166 H22 CXQ 44 CXQ H23 H23 H 0 1 N N N -49.390 8.083 -4.732 -2.892 4.054 -1.507 H23 CXQ 45 CXQ H24 H24 H 0 1 N N N -51.294 8.900 -3.357 -2.392 4.891 0.754 H24 CXQ 46 CXQ H25 H25 H 0 1 N N N -51.221 11.158 -2.370 -1.179 3.465 2.354 H25 CXQ 47 CXQ H26 H26 H 0 1 N N N -49.268 12.608 -2.741 -0.467 1.203 1.693 H26 CXQ 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 CXQ C26 C21 DOUB Y N 1 CXQ C26 C23 SING Y N 2 CXQ C21 C9 SING Y N 3 CXQ C23 C19 DOUB Y N 4 CXQ C9 C5 DOUB Y N 5 CXQ C19 C5 SING Y N 6 CXQ C5 C1 SING N N 7 CXQ C10 C22 DOUB Y N 8 CXQ C10 C4 SING Y N 9 CXQ C22 C25 SING Y N 10 CXQ C1 C4 SING N N 11 CXQ C1 O1 SING N N 12 CXQ C4 C18 DOUB Y N 13 CXQ O1 C6 SING N N 14 CXQ C25 C24 DOUB Y N 15 CXQ C18 C24 SING Y N 16 CXQ C6 C8 SING N N 17 CXQ C6 C7 SING N N 18 CXQ C8 C3 SING N N 19 CXQ C7 C2 SING N N 20 CXQ C3 N1 SING N N 21 CXQ C3 C12 SING N N 22 CXQ C2 N1 SING N N 23 CXQ C2 C13 SING N N 24 CXQ N1 C17 SING N N 25 CXQ C12 C13 SING N N 26 CXQ C17 H1 SING N N 27 CXQ C17 H2 SING N N 28 CXQ C17 H3 SING N N 29 CXQ C3 H5 SING N N 30 CXQ C12 H6 SING N N 31 CXQ C12 H7 SING N N 32 CXQ C13 H8 SING N N 33 CXQ C13 H9 SING N N 34 CXQ C2 H10 SING N N 35 CXQ C8 H11 SING N N 36 CXQ C8 H12 SING N N 37 CXQ C6 H13 SING N N 38 CXQ C7 H14 SING N N 39 CXQ C7 H15 SING N N 40 CXQ C1 H16 SING N N 41 CXQ C19 H17 SING N N 42 CXQ C23 H18 SING N N 43 CXQ C26 H19 SING N N 44 CXQ C21 H20 SING N N 45 CXQ C9 H21 SING N N 46 CXQ C10 H22 SING N N 47 CXQ C22 H23 SING N N 48 CXQ C25 H24 SING N N 49 CXQ C24 H25 SING N N 50 CXQ C18 H26 SING N N 51 # 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 CXQ InChI InChI 1.03 "InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+" CXQ InChIKey InChI 1.03 GIJXKZJWITVLHI-PMOLBWCYSA-N CXQ SMILES_CANONICAL CACTVS 3.385 "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(c3ccccc3)c4ccccc4" CXQ SMILES CACTVS 3.385 "CN1[CH]2CC[CH]1C[CH](C2)OC(c3ccccc3)c4ccccc4" CXQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1[C@@H]2CC[C@H]1CC(C2)OC(c3ccccc3)c4ccccc4" CXQ SMILES "OpenEye OEToolkits" 2.0.6 "CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccccc4" # 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 CXQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S},5~{R})-3-(diphenylmethyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CXQ "Create component" 2017-12-13 EBI CXQ "Initial release" 2018-01-03 RCSB #