data_DZ0 # _chem_comp.id DZ0 _chem_comp.name "(2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 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 2017-02-28 _chem_comp.pdbx_modified_date 2018-04-27 _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 347.450 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DZ0 _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 5NAU _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 DZ0 OAC O1 O 0 1 N N N 111.755 123.543 183.779 2.887 -2.946 0.775 OAC DZ0 1 DZ0 CAU C1 C 0 1 N N N 111.741 124.771 183.817 2.889 -1.778 0.435 CAU DZ0 2 DZ0 CAZ C2 C 0 1 Y N N 110.773 125.534 184.379 4.077 -0.907 0.351 CAZ DZ0 3 DZ0 CAK C3 C 0 1 Y N N 109.638 125.179 185.016 5.426 -1.175 0.623 CAK DZ0 4 DZ0 CAY C4 C 0 1 Y N N 108.765 126.149 185.526 6.370 -0.186 0.469 CAY DZ0 5 DZ0 CAX C5 C 0 1 Y N N 109.127 127.487 185.383 5.989 1.082 0.044 CAX DZ0 6 DZ0 OAR O2 O 0 1 N N N 108.287 128.465 185.868 6.923 2.055 -0.107 OAR DZ0 7 DZ0 CAA C6 C 0 1 N N N 107.225 127.952 186.726 8.277 1.706 0.189 CAA DZ0 8 DZ0 CAJ C7 C 0 1 Y N N 110.321 127.798 184.729 4.654 1.353 -0.228 CAJ DZ0 9 DZ0 CAW C8 C 0 1 Y N N 111.120 126.833 184.231 3.702 0.368 -0.076 CAW DZ0 10 DZ0 CAP C9 C 0 1 N N N 112.318 126.877 183.577 2.209 0.388 -0.296 CAP DZ0 11 DZ0 CAT C10 C 0 1 N N N 112.696 125.584 183.324 1.708 -0.999 0.031 CAT DZ0 12 DZ0 CAD C11 C 0 1 N N N 113.833 125.186 182.699 0.449 -1.429 -0.027 CAD DZ0 13 DZ0 CBA C12 C 0 1 N N N 115.033 125.973 182.089 -0.649 -0.489 -0.456 CBA DZ0 14 DZ0 CAM C13 C 0 1 N N N 115.212 125.355 180.699 -1.336 -1.043 -1.707 CAM DZ0 15 DZ0 CAO C14 C 0 1 N N N 116.491 125.778 180.075 -2.488 -0.116 -2.103 CAO DZ0 16 DZ0 CAL C15 C 0 1 N N N 114.903 127.439 181.974 -1.679 -0.358 0.669 CAL DZ0 17 DZ0 CAN C16 C 0 1 N N N 115.998 128.005 181.015 -2.821 0.548 0.205 CAN DZ0 18 DZ0 NBB N1 N 0 1 N N N 116.337 127.206 179.775 -3.448 -0.026 -0.995 NBB DZ0 19 DZ0 CAQ C17 C 0 1 N N N 117.518 127.803 179.081 -4.635 0.744 -1.388 CAQ DZ0 20 DZ0 CAV C18 C 0 1 Y N N 117.499 127.438 177.712 -5.695 0.610 -0.325 CAV DZ0 21 DZ0 CAH C19 C 0 1 Y N N 116.674 128.175 176.845 -5.742 1.512 0.721 CAH DZ0 22 DZ0 CAF C20 C 0 1 Y N N 116.575 127.872 175.490 -6.714 1.389 1.697 CAF DZ0 23 DZ0 CAE C21 C 0 1 Y N N 117.306 126.814 174.995 -7.639 0.365 1.625 CAE DZ0 24 DZ0 CAG C22 C 0 1 Y N N 118.143 126.069 175.858 -7.593 -0.537 0.579 CAG DZ0 25 DZ0 CAI C23 C 0 1 Y N N 118.249 126.372 177.220 -6.624 -0.411 -0.400 CAI DZ0 26 DZ0 H1 H1 H 0 1 N N N 109.399 124.132 185.135 5.725 -2.159 0.953 H1 DZ0 27 DZ0 H2 H2 H 0 1 N N N 107.843 125.869 186.013 7.408 -0.395 0.680 H2 DZ0 28 DZ0 H3 H3 H 0 1 N N N 106.598 128.787 187.073 8.919 2.572 0.028 H3 DZ0 29 DZ0 H4 H4 H 0 1 N N N 106.607 127.241 186.159 8.351 1.387 1.229 H4 DZ0 30 DZ0 H5 H5 H 0 1 N N N 107.669 127.441 187.593 8.594 0.892 -0.463 H5 DZ0 31 DZ0 H6 H6 H 0 1 N N N 110.610 128.833 184.620 4.361 2.339 -0.557 H6 DZ0 32 DZ0 H7 H7 H 0 1 N N N 113.072 127.372 184.207 1.744 1.122 0.362 H7 DZ0 33 DZ0 H8 H8 H 0 1 N N N 113.925 124.114 182.606 0.214 -2.450 0.233 H8 DZ0 34 DZ0 H10 H10 H 0 1 N N N 115.927 125.740 182.686 -0.224 0.490 -0.677 H10 DZ0 35 DZ0 H11 H11 H 0 1 N N N 114.378 125.674 180.056 -0.616 -1.097 -2.524 H11 DZ0 36 DZ0 H12 H12 H 0 1 N N N 115.205 124.259 180.792 -1.725 -2.039 -1.498 H12 DZ0 37 DZ0 H13 H13 H 0 1 N N N 116.672 125.210 179.151 -2.096 0.876 -2.325 H13 DZ0 38 DZ0 H14 H14 H 0 1 N N N 117.327 125.621 180.772 -2.989 -0.516 -2.985 H14 DZ0 39 DZ0 H15 H15 H 0 1 N N N 115.021 127.893 182.969 -2.074 -1.343 0.917 H15 DZ0 40 DZ0 H16 H16 H 0 1 N N N 113.908 127.685 181.575 -1.204 0.075 1.549 H16 DZ0 41 DZ0 H17 H17 H 0 1 N N N 116.923 128.109 181.600 -3.564 0.632 0.998 H17 DZ0 42 DZ0 H18 H18 H 0 1 N N N 115.661 128.998 180.683 -2.428 1.537 -0.030 H18 DZ0 43 DZ0 H20 H20 H 0 1 N N N 118.443 127.431 179.546 -4.366 1.794 -1.503 H20 DZ0 44 DZ0 H21 H21 H 0 1 N N N 117.479 128.899 179.168 -5.019 0.362 -2.334 H21 DZ0 45 DZ0 H22 H22 H 0 1 N N N 116.101 129.000 177.241 -5.019 2.313 0.777 H22 DZ0 46 DZ0 H23 H23 H 0 1 N N N 115.938 128.454 174.840 -6.751 2.094 2.514 H23 DZ0 47 DZ0 H24 H24 H 0 1 N N N 117.240 126.554 173.949 -8.398 0.268 2.388 H24 DZ0 48 DZ0 H25 H25 H 0 1 N N N 118.715 125.246 175.456 -8.315 -1.338 0.523 H25 DZ0 49 DZ0 H26 H26 H 0 1 N N N 118.892 125.797 177.870 -6.588 -1.115 -1.217 H26 DZ0 50 DZ0 H27 H27 H 0 1 N N N 112.210 127.429 182.632 1.988 0.626 -1.337 H27 DZ0 51 # 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 DZ0 CAE CAF DOUB Y N 1 DZ0 CAE CAG SING Y N 2 DZ0 CAF CAH SING Y N 3 DZ0 CAG CAI DOUB Y N 4 DZ0 CAH CAV DOUB Y N 5 DZ0 CAI CAV SING Y N 6 DZ0 CAV CAQ SING N N 7 DZ0 CAQ NBB SING N N 8 DZ0 NBB CAO SING N N 9 DZ0 NBB CAN SING N N 10 DZ0 CAO CAM SING N N 11 DZ0 CAM CBA SING N N 12 DZ0 CAN CAL SING N N 13 DZ0 CAL CBA SING N N 14 DZ0 CBA CAD SING N N 15 DZ0 CAD CAT DOUB N E 16 DZ0 CAT CAP SING N N 17 DZ0 CAT CAU SING N N 18 DZ0 CAP CAW SING N N 19 DZ0 OAC CAU DOUB N N 20 DZ0 CAU CAZ SING N N 21 DZ0 CAW CAZ DOUB Y N 22 DZ0 CAW CAJ SING Y N 23 DZ0 CAZ CAK SING Y N 24 DZ0 CAJ CAX DOUB Y N 25 DZ0 CAK CAY DOUB Y N 26 DZ0 CAX CAY SING Y N 27 DZ0 CAX OAR SING N N 28 DZ0 OAR CAA SING N N 29 DZ0 CAK H1 SING N N 30 DZ0 CAY H2 SING N N 31 DZ0 CAA H3 SING N N 32 DZ0 CAA H4 SING N N 33 DZ0 CAA H5 SING N N 34 DZ0 CAJ H6 SING N N 35 DZ0 CAP H7 SING N N 36 DZ0 CAD H8 SING N N 37 DZ0 CBA H10 SING N N 38 DZ0 CAM H11 SING N N 39 DZ0 CAM H12 SING N N 40 DZ0 CAO H13 SING N N 41 DZ0 CAO H14 SING N N 42 DZ0 CAL H15 SING N N 43 DZ0 CAL H16 SING N N 44 DZ0 CAN H17 SING N N 45 DZ0 CAN H18 SING N N 46 DZ0 CAQ H20 SING N N 47 DZ0 CAQ H21 SING N N 48 DZ0 CAH H22 SING N N 49 DZ0 CAF H23 SING N N 50 DZ0 CAE H24 SING N N 51 DZ0 CAG H25 SING N N 52 DZ0 CAI H26 SING N N 53 DZ0 CAP H27 SING N N 54 # 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 DZ0 InChI InChI 1.03 "InChI=1S/C23H25NO2/c1-26-21-7-8-22-19(15-21)14-20(23(22)25)13-17-9-11-24(12-10-17)16-18-5-3-2-4-6-18/h2-8,13,15,17H,9-12,14,16H2,1H3/b20-13+" DZ0 InChIKey InChI 1.03 CNIWTTNRVIMZIP-DEDYPNTBSA-N DZ0 SMILES_CANONICAL CACTVS 3.385 "COc1ccc2c(CC(=C/C3CCN(CC3)Cc4ccccc4)\C2=O)c1" DZ0 SMILES CACTVS 3.385 "COc1ccc2c(CC(=CC3CCN(CC3)Cc4ccccc4)C2=O)c1" DZ0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)C/C(=C\C3CCN(CC3)Cc4ccccc4)/C2=O" DZ0 SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)CC(=CC3CCN(CC3)Cc4ccccc4)C2=O" # 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 DZ0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DZ0 "Create component" 2017-02-28 EBI DZ0 "Initial release" 2018-05-02 RCSB #