data_DZ7 # _chem_comp.id DZ7 _chem_comp.name "(2~{E})-5,6-dimethoxy-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 "C24 H27 N O3" _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 377.476 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DZ7 _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 5NAP _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 DZ7 OAC O1 O 0 1 N N N 167.247 26.800 183.886 2.398 -2.961 0.196 OAC DZ7 1 DZ7 CAU C1 C 0 1 N N N 167.189 28.030 184.032 2.375 -1.752 0.057 CAU DZ7 2 DZ7 CAZ C2 C 0 1 Y N N 166.198 28.738 184.674 3.546 -0.856 0.109 CAZ DZ7 3 DZ7 CAK C3 C 0 1 Y N N 165.108 28.245 185.268 4.903 -1.141 0.317 CAK DZ7 4 DZ7 CAY C4 C 0 1 Y N N 164.181 29.081 185.878 5.830 -0.120 0.323 CAY DZ7 5 DZ7 OAS O2 O 0 1 N N N 163.010 28.720 186.523 7.146 -0.397 0.526 OAS DZ7 6 DZ7 CAB C5 C 0 1 N N N 162.579 27.342 186.388 7.497 -1.768 0.725 CAB DZ7 7 DZ7 CAX C6 C 0 1 Y N N 164.466 30.412 185.873 5.418 1.197 0.122 CAX DZ7 8 DZ7 OAR O3 O 0 1 N N N 163.477 31.083 186.478 6.332 2.202 0.127 OAR DZ7 9 DZ7 CAA C7 C 0 1 N N N 163.651 32.504 186.519 5.840 3.527 -0.086 CAA DZ7 10 DZ7 CAJ C8 C 0 1 Y N N 165.640 30.910 185.217 4.076 1.481 -0.086 CAJ DZ7 11 DZ7 CAW C9 C 0 1 Y N N 166.499 30.071 184.598 3.143 0.464 -0.091 CAW DZ7 12 DZ7 CAP C10 C 0 1 N N N 167.709 30.191 183.936 1.647 0.493 -0.289 CAP DZ7 13 DZ7 CAT C11 C 0 1 N N N 168.124 28.892 183.593 1.175 -0.939 -0.196 CAT DZ7 14 DZ7 CAD C12 C 0 1 N N N 169.280 28.548 182.943 -0.077 -1.377 -0.312 CAD DZ7 15 DZ7 CBA C13 C 0 1 N N N 170.485 29.300 182.329 -1.197 -0.400 -0.564 CBA DZ7 16 DZ7 CAM C14 C 0 1 N N N 170.570 28.819 180.856 -1.895 -0.750 -1.880 CAM DZ7 17 DZ7 CAO C15 C 0 1 N N N 171.865 29.216 180.270 -3.069 0.207 -2.100 CAO DZ7 18 DZ7 CAL C16 C 0 1 N N N 170.494 30.776 182.407 -2.212 -0.479 0.580 CAL DZ7 19 DZ7 CAN C17 C 0 1 N N N 171.823 31.185 181.731 -3.376 0.471 0.289 CAN DZ7 20 DZ7 NBB N1 N 0 1 N N N 171.924 30.702 180.310 -4.011 0.094 -0.980 NBB DZ7 21 DZ7 CAQ C18 C 0 1 N N N 173.111 31.285 179.582 -5.218 0.896 -1.224 CAQ DZ7 22 DZ7 CAV C19 C 0 1 Y N N 173.109 30.959 178.169 -6.258 0.567 -0.184 CAV DZ7 23 DZ7 CAH C20 C 0 1 Y N N 172.273 31.705 177.302 -6.302 1.281 0.999 CAH DZ7 24 DZ7 CAF C21 C 0 1 Y N N 172.192 31.435 175.926 -7.256 0.979 1.953 CAF DZ7 25 DZ7 CAE C22 C 0 1 Y N N 172.951 30.376 175.423 -8.166 -0.037 1.724 CAE DZ7 26 DZ7 CAG C23 C 0 1 Y N N 173.806 29.656 176.280 -8.121 -0.750 0.541 CAG DZ7 27 DZ7 CAI C24 C 0 1 Y N N 173.890 29.931 177.646 -7.171 -0.445 -0.416 CAI DZ7 28 DZ7 H1 H1 H 0 1 N N N 164.944 27.177 185.274 5.223 -2.161 0.473 H1 DZ7 29 DZ7 H2 H2 H 0 1 N N N 161.643 27.194 186.946 8.574 -1.850 0.874 H2 DZ7 30 DZ7 H3 H3 H 0 1 N N N 162.413 27.112 185.325 6.978 -2.152 1.604 H3 DZ7 31 DZ7 H4 H4 H 0 1 N N N 163.355 26.674 186.790 7.207 -2.349 -0.151 H4 DZ7 32 DZ7 H5 H5 H 0 1 N N N 162.794 32.964 187.032 6.670 4.232 -0.057 H5 DZ7 33 DZ7 H6 H6 H 0 1 N N N 164.576 32.744 187.064 5.351 3.581 -1.059 H6 DZ7 34 DZ7 H7 H7 H 0 1 N N N 163.717 32.895 185.493 5.123 3.778 0.696 H7 DZ7 35 DZ7 H8 H8 H 0 1 N N N 165.840 31.971 185.218 3.760 2.502 -0.242 H8 DZ7 36 DZ7 H9 H9 H 0 1 N N N 168.454 30.664 184.594 1.179 1.096 0.489 H9 DZ7 37 DZ7 H10 H10 H 0 1 N N N 169.374 27.478 182.830 -0.291 -2.432 -0.226 H10 DZ7 38 DZ7 H12 H12 H 0 1 N N N 171.387 28.931 182.839 -0.792 0.610 -0.622 H12 DZ7 39 DZ7 H13 H13 H 0 1 N N N 169.753 29.274 180.276 -1.188 -0.654 -2.704 H13 DZ7 40 DZ7 H14 H14 H 0 1 N N N 170.476 27.723 180.824 -2.264 -1.775 -1.835 H14 DZ7 41 DZ7 H15 H15 H 0 1 N N N 171.933 28.863 179.230 -2.697 1.230 -2.159 H15 DZ7 42 DZ7 H16 H16 H 0 1 N N N 172.692 28.789 180.857 -3.577 -0.049 -3.030 H16 DZ7 43 DZ7 H17 H17 H 0 1 N N N 170.470 31.111 183.454 -2.586 -1.499 0.664 H17 DZ7 44 DZ7 H18 H18 H 0 1 N N N 169.635 31.200 181.867 -1.730 -0.190 1.515 H18 DZ7 45 DZ7 H19 H19 H 0 1 N N N 172.657 30.759 182.308 -4.107 0.406 1.095 H19 DZ7 46 DZ7 H20 H20 H 0 1 N N N 171.897 32.282 181.736 -3.002 1.492 0.219 H20 DZ7 47 DZ7 H22 H22 H 0 1 N N N 174.032 30.889 180.034 -4.967 1.955 -1.165 H22 DZ7 48 DZ7 H23 H23 H 0 1 N N N 173.090 32.379 179.692 -5.610 0.669 -2.215 H23 DZ7 49 DZ7 H24 H24 H 0 1 N N N 171.678 32.508 177.713 -5.592 2.074 1.178 H24 DZ7 50 DZ7 H25 H25 H 0 1 N N N 171.563 32.027 175.278 -7.291 1.537 2.877 H25 DZ7 51 DZ7 H26 H26 H 0 1 N N N 172.882 30.110 174.379 -8.910 -0.273 2.469 H26 DZ7 52 DZ7 H27 H27 H 0 1 N N N 174.416 28.866 175.867 -8.831 -1.544 0.362 H27 DZ7 53 DZ7 H28 H28 H 0 1 N N N 174.547 29.359 178.284 -7.136 -1.002 -1.340 H28 DZ7 54 DZ7 H29 H29 H 0 1 N N N 167.583 30.799 183.028 1.408 0.899 -1.272 H29 DZ7 55 # 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 DZ7 CAE CAF DOUB Y N 1 DZ7 CAE CAG SING Y N 2 DZ7 CAF CAH SING Y N 3 DZ7 CAG CAI DOUB Y N 4 DZ7 CAH CAV DOUB Y N 5 DZ7 CAI CAV SING Y N 6 DZ7 CAV CAQ SING N N 7 DZ7 CAQ NBB SING N N 8 DZ7 CAO NBB SING N N 9 DZ7 CAO CAM SING N N 10 DZ7 NBB CAN SING N N 11 DZ7 CAM CBA SING N N 12 DZ7 CAN CAL SING N N 13 DZ7 CBA CAL SING N N 14 DZ7 CBA CAD SING N N 15 DZ7 CAD CAT DOUB N E 16 DZ7 CAT CAP SING N N 17 DZ7 CAT CAU SING N N 18 DZ7 OAC CAU DOUB N N 19 DZ7 CAP CAW SING N N 20 DZ7 CAU CAZ SING N N 21 DZ7 CAW CAZ DOUB Y N 22 DZ7 CAW CAJ SING Y N 23 DZ7 CAZ CAK SING Y N 24 DZ7 CAJ CAX DOUB Y N 25 DZ7 CAK CAY DOUB Y N 26 DZ7 CAX CAY SING Y N 27 DZ7 CAX OAR SING N N 28 DZ7 CAY OAS SING N N 29 DZ7 CAB OAS SING N N 30 DZ7 OAR CAA SING N N 31 DZ7 CAK H1 SING N N 32 DZ7 CAB H2 SING N N 33 DZ7 CAB H3 SING N N 34 DZ7 CAB H4 SING N N 35 DZ7 CAA H5 SING N N 36 DZ7 CAA H6 SING N N 37 DZ7 CAA H7 SING N N 38 DZ7 CAJ H8 SING N N 39 DZ7 CAP H9 SING N N 40 DZ7 CAD H10 SING N N 41 DZ7 CBA H12 SING N N 42 DZ7 CAM H13 SING N N 43 DZ7 CAM H14 SING N N 44 DZ7 CAO H15 SING N N 45 DZ7 CAO H16 SING N N 46 DZ7 CAL H17 SING N N 47 DZ7 CAL H18 SING N N 48 DZ7 CAN H19 SING N N 49 DZ7 CAN H20 SING N N 50 DZ7 CAQ H22 SING N N 51 DZ7 CAQ H23 SING N N 52 DZ7 CAH H24 SING N N 53 DZ7 CAF H25 SING N N 54 DZ7 CAE H26 SING N N 55 DZ7 CAG H27 SING N N 56 DZ7 CAI H28 SING N N 57 DZ7 CAP H29 SING N N 58 # 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 DZ7 InChI InChI 1.03 "InChI=1S/C24H27NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,12,14-15,17H,8-11,13,16H2,1-2H3/b20-12+" DZ7 InChIKey InChI 1.03 LPMOTUSFDTTWJL-UDWIEESQSA-N DZ7 SMILES_CANONICAL CACTVS 3.385 "COc1cc2CC(=C/C3CCN(CC3)Cc4ccccc4)\C(=O)c2cc1OC" DZ7 SMILES CACTVS 3.385 "COc1cc2CC(=CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC" DZ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc2c(cc1OC)C(=O)/C(=C/C3CCN(CC3)Cc4ccccc4)/C2" DZ7 SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc2c(cc1OC)C(=O)C(=CC3CCN(CC3)Cc4ccccc4)C2" # 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 DZ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{E})-5,6-dimethoxy-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 DZ7 "Create component" 2017-02-28 EBI DZ7 "Initial release" 2018-05-02 RCSB #