data_SOF # _chem_comp.id SOF _chem_comp.name "2-(biphenyl-4-yloxy)-1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]ethanone" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H33 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-28 _chem_comp.pdbx_modified_date 2016-09-16 _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 407.548 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SOF _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 5FUM _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 SOF O01 O01 O 0 1 N N N 9.315 -7.243 -35.261 1.746 -2.009 -0.513 O01 SOF 1 SOF C02 C02 C 0 1 N N N 10.207 -7.987 -36.148 0.611 -1.524 0.207 C02 SOF 2 SOF C03 C03 C 0 1 N N N 11.746 -8.064 -35.776 -0.573 -2.418 -0.060 C03 SOF 3 SOF O04 O04 O 0 1 N N N 12.166 -7.202 -34.960 -0.456 -3.376 -0.795 O04 SOF 4 SOF N05 N05 N 0 1 N N N 12.651 -9.026 -36.294 -1.761 -2.153 0.518 N05 SOF 5 SOF C06 C06 C 0 1 N N N 14.079 -9.161 -35.961 -2.924 -3.015 0.267 C06 SOF 6 SOF C07 C07 C 0 1 N N N 14.432 -10.562 -35.371 -4.089 -2.144 -0.214 C07 SOF 7 SOF C08 C08 C 0 1 N N N 14.018 -11.723 -36.299 -4.341 -1.028 0.803 C08 SOF 8 SOF N09 N09 N 0 1 N N N 14.993 -11.785 -37.450 -5.479 -0.211 0.361 N09 SOF 9 SOF C10 C10 C 0 1 N N N 16.149 -12.653 -37.016 -5.826 0.798 1.371 C10 SOF 10 SOF C11 C11 C 0 1 N N N 15.998 -14.169 -37.213 -7.062 1.574 0.910 C11 SOF 11 SOF N12 N12 N 0 1 N N N 15.641 -14.415 -38.633 -6.784 2.206 -0.388 N12 SOF 12 SOF C13 C13 C 0 1 N N N 14.311 -13.839 -38.839 -6.437 1.196 -1.398 C13 SOF 13 SOF C14 C14 C 0 1 N N N 14.464 -12.342 -38.756 -5.201 0.421 -0.937 C14 SOF 14 SOF C15 C15 C 0 1 N N N 15.485 -15.878 -38.828 -5.724 3.215 -0.266 C15 SOF 15 SOF C16 C16 C 0 1 N N N 16.179 -16.173 -40.154 -5.634 4.020 -1.564 C16 SOF 16 SOF C17 C17 C 0 1 N N N 12.546 -11.508 -36.724 -3.094 -0.148 0.916 C17 SOF 17 SOF C18 C18 C 0 1 N N N 12.261 -10.085 -37.251 -1.917 -0.999 1.415 C18 SOF 18 SOF C19 C19 C 0 1 Y N N 8.569 -6.205 -35.811 2.904 -1.311 -0.381 C19 SOF 19 SOF C20 C20 C 0 1 Y N N 7.696 -6.434 -36.901 4.045 -1.729 -1.054 C20 SOF 20 SOF C21 C21 C 0 1 Y N N 6.941 -5.368 -37.499 5.222 -1.023 -0.922 C21 SOF 21 SOF C22 C22 C 0 1 Y N N 7.028 -4.052 -37.039 5.266 0.111 -0.112 C22 SOF 22 SOF C23 C23 C 0 1 Y N N 7.908 -3.845 -35.962 4.120 0.527 0.562 C23 SOF 23 SOF C24 C24 C 0 1 Y N N 8.667 -4.889 -35.356 2.944 -0.180 0.422 C24 SOF 24 SOF C25 C25 C 0 1 Y N N 6.260 -2.961 -37.656 6.531 0.873 0.032 C25 SOF 25 SOF C26 C26 C 0 1 Y N N 6.761 -2.293 -38.776 6.576 2.006 0.841 C26 SOF 26 SOF C27 C27 C 0 1 Y N N 6.074 -1.240 -39.403 7.756 2.711 0.972 C27 SOF 27 SOF C28 C28 C 0 1 Y N N 4.853 -0.837 -38.898 8.892 2.294 0.301 C28 SOF 28 SOF C29 C29 C 0 1 Y N N 4.334 -1.496 -37.766 8.852 1.169 -0.503 C29 SOF 29 SOF C30 C30 C 0 1 Y N N 5.037 -2.545 -37.153 7.680 0.454 -0.637 C30 SOF 30 SOF H021 H021 H 0 0 N N N 9.832 -9.020 -36.195 0.832 -1.522 1.274 H021 SOF 31 SOF H022 H022 H 0 0 N N N 10.136 -7.525 -37.144 0.381 -0.509 -0.118 H022 SOF 32 SOF H061 H061 H 0 0 N N N 14.670 -9.006 -36.876 -2.676 -3.749 -0.499 H061 SOF 33 SOF H062 H062 H 0 0 N N N 14.342 -8.391 -35.220 -3.206 -3.525 1.188 H062 SOF 34 SOF H181 H181 H 0 0 N N N 11.184 -9.995 -37.453 -2.118 -1.349 2.428 H181 SOF 35 SOF H182 H182 H 0 0 N N N 12.823 -9.938 -38.185 -1.004 -0.404 1.406 H182 SOF 36 SOF H071 H071 H 0 0 N N N 15.519 -10.612 -35.209 -3.840 -1.706 -1.181 H071 SOF 37 SOF H072 H072 H 0 0 N N N 13.913 -10.679 -34.408 -4.985 -2.757 -0.312 H072 SOF 38 SOF H08 H08 H 0 1 N N N 14.081 -12.662 -35.730 -4.565 -1.467 1.775 H08 SOF 39 SOF H171 H171 H 0 0 N N N 12.304 -12.229 -37.519 -2.855 0.271 -0.061 H171 SOF 40 SOF H172 H172 H 0 0 N N N 11.901 -11.693 -35.852 -3.282 0.660 1.623 H172 SOF 41 SOF H101 H101 H 0 0 N N N 17.036 -12.332 -37.583 -6.039 0.305 2.320 H101 SOF 42 SOF H102 H102 H 0 0 N N N 16.314 -12.473 -35.943 -4.991 1.487 1.499 H102 SOF 43 SOF H141 H141 H 0 0 N N N 13.475 -11.895 -38.933 -4.359 1.105 -0.835 H141 SOF 44 SOF H142 H142 H 0 0 N N N 15.154 -12.032 -39.555 -4.959 -0.348 -1.671 H142 SOF 45 SOF H111 H111 H 0 0 N N N 16.946 -14.673 -36.974 -7.904 0.890 0.808 H111 SOF 46 SOF H112 H112 H 0 0 N N N 15.203 -14.553 -36.557 -7.304 2.343 1.643 H112 SOF 47 SOF H131 H131 H 0 0 N N N 13.924 -14.125 -39.828 -7.272 0.507 -1.526 H131 SOF 48 SOF H132 H132 H 0 0 N N N 13.621 -14.192 -38.059 -6.223 1.689 -2.347 H132 SOF 49 SOF HA1 HA1 H 0 1 N N N 15.966 -16.431 -38.008 -5.954 3.885 0.562 HA1 SOF 50 SOF HB2 HB2 H 0 1 N N N 14.420 -16.150 -38.879 -4.771 2.720 -0.079 HB2 SOF 51 SOF H161 H161 H 0 0 N N N 16.108 -17.248 -40.374 -5.404 3.349 -2.392 H161 SOF 52 SOF H162 H162 H 0 0 N N N 15.692 -15.601 -40.958 -6.587 4.515 -1.752 H162 SOF 53 SOF H163 H163 H 0 0 N N N 17.238 -15.882 -40.086 -4.847 4.769 -1.474 H163 SOF 54 SOF H20 H20 H 0 1 N N N 7.595 -7.435 -37.293 4.010 -2.607 -1.681 H20 SOF 55 SOF H24 H24 H 0 1 N N N 9.327 -4.658 -34.533 2.054 0.145 0.941 H24 SOF 56 SOF H21 H21 H 0 1 N N N 6.287 -5.591 -38.329 6.109 -1.348 -1.445 H21 SOF 57 SOF H23 H23 H 0 1 N N N 8.015 -2.843 -35.573 4.151 1.405 1.190 H23 SOF 58 SOF H26 H26 H 0 1 N N N 7.716 -2.599 -39.177 5.690 2.333 1.365 H26 SOF 59 SOF H30 H30 H 0 1 N N N 4.622 -3.032 -36.283 7.651 -0.427 -1.261 H30 SOF 60 SOF H27 H27 H 0 1 N N N 6.495 -0.752 -40.269 7.792 3.590 1.599 H27 SOF 61 SOF H28 H28 H 0 1 N N N 4.306 -0.030 -39.363 9.812 2.849 0.406 H28 SOF 62 SOF H29 H29 H 0 1 N N N 3.380 -1.189 -37.363 9.742 0.848 -1.025 H29 SOF 63 # 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 SOF O01 C02 SING N N 1 SOF O01 C19 SING N N 2 SOF C02 C03 SING N N 3 SOF C03 O04 DOUB N N 4 SOF C03 N05 SING N N 5 SOF N05 C06 SING N N 6 SOF N05 C18 SING N N 7 SOF C06 C07 SING N N 8 SOF C07 C08 SING N N 9 SOF C08 N09 SING N N 10 SOF C08 C17 SING N N 11 SOF N09 C10 SING N N 12 SOF N09 C14 SING N N 13 SOF C10 C11 SING N N 14 SOF C11 N12 SING N N 15 SOF N12 C13 SING N N 16 SOF N12 C15 SING N N 17 SOF C13 C14 SING N N 18 SOF C15 C16 SING N N 19 SOF C17 C18 SING N N 20 SOF C19 C20 SING Y N 21 SOF C19 C24 DOUB Y N 22 SOF C20 C21 DOUB Y N 23 SOF C21 C22 SING Y N 24 SOF C22 C23 DOUB Y N 25 SOF C22 C25 SING N N 26 SOF C23 C24 SING Y N 27 SOF C25 C26 SING Y N 28 SOF C25 C30 DOUB Y N 29 SOF C26 C27 DOUB Y N 30 SOF C27 C28 SING Y N 31 SOF C28 C29 DOUB Y N 32 SOF C29 C30 SING Y N 33 SOF C02 H021 SING N N 34 SOF C02 H022 SING N N 35 SOF C06 H061 SING N N 36 SOF C06 H062 SING N N 37 SOF C18 H181 SING N N 38 SOF C18 H182 SING N N 39 SOF C07 H071 SING N N 40 SOF C07 H072 SING N N 41 SOF C08 H08 SING N N 42 SOF C17 H171 SING N N 43 SOF C17 H172 SING N N 44 SOF C10 H101 SING N N 45 SOF C10 H102 SING N N 46 SOF C14 H141 SING N N 47 SOF C14 H142 SING N N 48 SOF C11 H111 SING N N 49 SOF C11 H112 SING N N 50 SOF C13 H131 SING N N 51 SOF C13 H132 SING N N 52 SOF C15 HA1 SING N N 53 SOF C15 HB2 SING N N 54 SOF C16 H161 SING N N 55 SOF C16 H162 SING N N 56 SOF C16 H163 SING N N 57 SOF C20 H20 SING N N 58 SOF C24 H24 SING N N 59 SOF C21 H21 SING N N 60 SOF C23 H23 SING N N 61 SOF C26 H26 SING N N 62 SOF C30 H30 SING N N 63 SOF C27 H27 SING N N 64 SOF C28 H28 SING N N 65 SOF C29 H29 SING N N 66 # 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 SOF InChI InChI 1.03 "InChI=1S/C25H33N3O2/c1-2-26-16-18-27(19-17-26)23-12-14-28(15-13-23)25(29)20-30-24-10-8-22(9-11-24)21-6-4-3-5-7-21/h3-11,23H,2,12-20H2,1H3" SOF InChIKey InChI 1.03 BODMOCLWYAYDCG-UHFFFAOYSA-N SOF SMILES_CANONICAL CACTVS 3.385 "CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccccc4" SOF SMILES CACTVS 3.385 "CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccccc4" SOF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccccc4" SOF SMILES "OpenEye OEToolkits" 1.7.6 "CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)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 SOF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-(4-phenylphenoxy)ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SOF "Create component" 2016-01-28 EBI SOF "Initial release" 2016-09-21 RCSB #