data_DOK # _chem_comp.id DOK _chem_comp.name "(2~{S})-2-(4-chlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 Cl N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-24 _chem_comp.pdbx_modified_date 2018-03-29 _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 385.884 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DOK _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 6FK6 _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 DOK C11 C1 C 0 1 Y N N -116.997 -161.916 147.785 -4.883 -0.078 -0.245 C11 DOK 1 DOK C15 C2 C 0 1 Y N N -118.550 -160.262 147.185 -6.500 -1.642 -1.073 C15 DOK 2 DOK C16 C3 C 0 1 Y N N -117.871 -160.044 145.998 -5.775 -2.685 -0.526 C16 DOK 3 DOK C17 C4 C 0 1 Y N N -116.716 -160.765 145.657 -4.598 -2.431 0.153 C17 DOK 4 DOK C18 C5 C 0 1 N N S -112.110 -167.281 147.332 1.959 1.503 -0.551 C18 DOK 5 DOK C19 C6 C 0 1 Y N N -113.026 -167.811 149.607 3.642 0.180 0.747 C19 DOK 6 DOK C20 C7 C 0 1 Y N N -114.266 -168.536 147.660 2.698 -0.790 -1.228 C20 DOK 7 DOK C21 C8 C 0 1 N N N -110.763 -168.044 147.498 2.882 2.713 -0.712 C21 DOK 8 DOK C22 C9 C 0 1 Y N N -113.983 -168.373 150.433 4.403 -0.956 0.943 C22 DOK 9 DOK C23 C10 C 0 1 Y N N -115.234 -169.107 148.482 3.467 -1.923 -1.040 C23 DOK 10 DOK C24 C11 C 0 1 N N N -110.957 -169.568 147.469 3.877 2.448 -1.843 C24 DOK 11 DOK C25 C12 C 0 1 N N N -109.781 -167.648 146.388 2.046 3.950 -1.047 C25 DOK 12 DOK C26 C13 C 0 1 Y N N -115.070 -169.013 149.849 4.317 -2.009 0.049 C26 DOK 13 DOK C1 C14 C 0 1 N N N -112.761 -163.465 147.759 -0.593 0.241 -0.408 C1 DOK 14 DOK C2 C15 C 0 1 N N N -113.989 -162.989 148.536 -1.993 0.711 -0.818 C2 DOK 15 DOK C3 C16 C 0 1 N N N -115.241 -163.300 147.727 -2.905 0.714 0.405 C3 DOK 16 DOK C4 C17 C 0 1 N N N -115.343 -164.790 147.384 -2.366 1.651 1.480 C4 DOK 17 DOK C5 C18 C 0 1 N N N -114.086 -165.178 146.585 -0.969 1.188 1.907 C5 DOK 18 DOK N6 N1 N 0 1 N N N -112.887 -164.882 147.378 -0.125 1.071 0.710 N6 DOK 19 DOK C7 C19 C 0 1 N N N -111.926 -165.827 147.757 1.058 1.714 0.638 C7 DOK 20 DOK O8 O1 O 0 1 N N N -110.952 -165.482 148.429 1.396 2.462 1.531 O8 DOK 21 DOK C9 C20 C 0 1 Y N N -113.159 -167.892 148.222 2.789 0.264 -0.338 C9 DOK 22 DOK O10 O2 O 0 1 N N N -116.368 -162.896 148.499 -4.237 1.094 0.031 O10 DOK 23 DOK C12 C21 C 0 1 Y N N -116.307 -161.696 146.581 -4.150 -1.129 0.301 C12 DOK 24 DOK O13 O3 O 0 1 N N N -115.228 -162.536 146.519 -3.046 -0.616 0.921 O13 DOK 25 DOK C14 C22 C 0 1 Y N N -118.125 -161.217 148.121 -6.056 -0.340 -0.934 C14 DOK 26 DOK CL CL1 CL 0 0 N N N -116.262 -169.719 150.883 5.273 -3.437 0.294 CL DOK 27 DOK H1 H1 H 0 1 N N N -119.434 -159.679 147.397 -7.414 -1.845 -1.611 H1 DOK 28 DOK H2 H2 H 0 1 N N N -118.242 -159.296 145.313 -6.126 -3.701 -0.637 H2 DOK 29 DOK H3 H3 H 0 1 N N N -116.185 -160.599 144.731 -4.035 -3.248 0.580 H3 DOK 30 DOK H4 H4 H 0 1 N N N -112.431 -167.326 146.281 1.354 1.385 -1.449 H4 DOK 31 DOK H5 H5 H 0 1 N N N -112.173 -167.308 150.037 3.709 1.002 1.445 H5 DOK 32 DOK H6 H6 H 0 1 N N N -114.370 -168.590 146.586 2.032 -0.725 -2.076 H6 DOK 33 DOK H7 H7 H 0 1 N N N -110.326 -167.766 148.468 3.425 2.882 0.218 H7 DOK 34 DOK H8 H8 H 0 1 N N N -113.888 -168.316 151.507 5.066 -1.023 1.793 H8 DOK 35 DOK H9 H9 H 0 1 N N N -116.091 -169.611 148.060 3.395 -2.746 -1.735 H9 DOK 36 DOK H10 H10 H 0 1 N N N -111.660 -169.864 148.262 3.334 2.279 -2.773 H10 DOK 37 DOK H11 H11 H 0 1 N N N -111.361 -169.868 146.491 4.535 3.310 -1.958 H11 DOK 38 DOK H12 H12 H 0 1 N N N -109.989 -170.064 147.634 4.473 1.567 -1.604 H12 DOK 39 DOK H13 H13 H 0 1 N N N -108.836 -168.196 146.521 1.400 4.192 -0.203 H13 DOK 40 DOK H14 H14 H 0 1 N N N -110.215 -167.898 145.409 2.709 4.792 -1.250 H14 DOK 41 DOK H15 H15 H 0 1 N N N -109.588 -166.566 146.438 1.435 3.749 -1.927 H15 DOK 42 DOK H16 H16 H 0 1 N N N -111.868 -163.341 148.389 -0.635 -0.803 -0.096 H16 DOK 43 DOK H17 H17 H 0 1 N N N -112.655 -162.857 146.849 0.088 0.342 -1.253 H17 DOK 44 DOK H18 H18 H 0 1 N N N -113.920 -161.904 148.706 -1.932 1.719 -1.228 H18 DOK 45 DOK H19 H19 H 0 1 N N N -114.037 -163.509 149.504 -2.398 0.036 -1.572 H19 DOK 46 DOK H20 H20 H 0 1 N N N -116.243 -164.973 146.778 -2.309 2.664 1.084 H20 DOK 47 DOK H21 H21 H 0 1 N N N -115.396 -165.384 148.309 -3.033 1.635 2.343 H21 DOK 48 DOK H22 H22 H 0 1 N N N -114.056 -164.603 145.648 -0.535 1.918 2.590 H22 DOK 49 DOK H23 H23 H 0 1 N N N -114.116 -166.253 146.355 -1.039 0.219 2.400 H23 DOK 50 DOK H24 H24 H 0 1 N N N -118.654 -161.389 149.047 -6.624 0.472 -1.362 H24 DOK 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 DOK C17 C16 DOUB Y N 1 DOK C17 C12 SING Y N 2 DOK C16 C15 SING Y N 3 DOK C25 C21 SING N N 4 DOK O13 C12 SING N N 5 DOK O13 C3 SING N N 6 DOK C12 C11 DOUB Y N 7 DOK C5 N6 SING N N 8 DOK C5 C4 SING N N 9 DOK C15 C14 DOUB Y N 10 DOK C18 C21 SING N N 11 DOK C18 C7 SING N N 12 DOK C18 C9 SING N N 13 DOK N6 C7 SING N N 14 DOK N6 C1 SING N N 15 DOK C4 C3 SING N N 16 DOK C24 C21 SING N N 17 DOK C20 C9 DOUB Y N 18 DOK C20 C23 SING Y N 19 DOK C3 O10 SING N N 20 DOK C3 C2 SING N N 21 DOK C7 O8 DOUB N N 22 DOK C1 C2 SING N N 23 DOK C11 C14 SING Y N 24 DOK C11 O10 SING N N 25 DOK C9 C19 SING Y N 26 DOK C23 C26 DOUB Y N 27 DOK C19 C22 DOUB Y N 28 DOK C26 C22 SING Y N 29 DOK C26 CL SING N N 30 DOK C15 H1 SING N N 31 DOK C16 H2 SING N N 32 DOK C17 H3 SING N N 33 DOK C18 H4 SING N N 34 DOK C19 H5 SING N N 35 DOK C20 H6 SING N N 36 DOK C21 H7 SING N N 37 DOK C22 H8 SING N N 38 DOK C23 H9 SING N N 39 DOK C24 H10 SING N N 40 DOK C24 H11 SING N N 41 DOK C24 H12 SING N N 42 DOK C25 H13 SING N N 43 DOK C25 H14 SING N N 44 DOK C25 H15 SING N N 45 DOK C1 H16 SING N N 46 DOK C1 H17 SING N N 47 DOK C2 H18 SING N N 48 DOK C2 H19 SING N N 49 DOK C4 H20 SING N N 50 DOK C4 H21 SING N N 51 DOK C5 H22 SING N N 52 DOK C5 H23 SING N N 53 DOK C14 H24 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 DOK InChI InChI 1.03 "InChI=1S/C22H24ClNO3/c1-15(2)20(16-7-9-17(23)10-8-16)21(25)24-13-11-22(12-14-24)26-18-5-3-4-6-19(18)27-22/h3-10,15,20H,11-14H2,1-2H3/t20-/m0/s1" DOK InChIKey InChI 1.03 UDAMUOKENMUCKG-FQEVSTJZSA-N DOK SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4" DOK SMILES CACTVS 3.385 "CC(C)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4" DOK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)[C@@H](c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4ccccc4O3" DOK SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C(c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4ccccc4O3" # 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 DOK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-(4-chlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-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 DOK "Create component" 2018-01-24 EBI DOK "Initial release" 2018-04-04 RCSB #