data_6SQ # _chem_comp.id 6SQ _chem_comp.name "1-[4-[4-(3-chlorophenyl)carbonylpiperidin-1-yl]phenyl]ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 Cl N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-15 _chem_comp.pdbx_modified_date 2017-06-09 _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 341.831 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6SQ _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 5KGT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 6SQ C10 C1 C 0 1 N N N 14.734 2.988 -35.199 1.211 1.394 -0.684 C10 6SQ 1 6SQ N11 N1 N 0 1 N N N 13.969 3.162 -33.951 1.729 0.612 0.446 N11 6SQ 2 6SQ C13 C2 C 0 1 N N N 12.692 5.031 -34.823 -0.498 -0.273 0.957 C13 6SQ 3 6SQ O14 O1 O 0 1 N N N 13.975 6.442 -37.498 -2.720 2.028 0.651 O14 6SQ 4 6SQ C17 C3 C 0 1 Y N N 15.820 2.222 -32.681 3.760 -0.402 1.248 C17 6SQ 5 6SQ C19 C4 C 0 1 Y N N 15.420 1.369 -30.458 5.765 -0.225 -0.050 C19 6SQ 6 6SQ C20 C5 C 0 1 Y N N 14.065 1.717 -30.564 5.075 0.510 -1.023 C20 6SQ 7 6SQ C21 C6 C 0 1 Y N N 13.587 2.322 -31.723 3.750 0.791 -0.852 C21 6SQ 8 6SQ C23 C7 C 0 1 N N N 15.898 0.712 -29.189 7.192 -0.518 -0.224 C23 6SQ 9 6SQ C24 C8 C 0 1 N N N 14.911 0.545 -28.068 7.932 -1.309 0.824 C24 6SQ 10 6SQ C1 C9 C 0 1 N N N 12.987 5.829 -37.106 -2.500 0.948 0.145 C1 6SQ 11 6SQ C2 C10 C 0 1 Y N N 11.585 6.297 -37.417 -3.612 0.028 -0.140 C2 6SQ 12 6SQ C3 C11 C 0 1 Y N N 11.293 7.664 -37.468 -4.925 0.395 0.173 C3 6SQ 13 6SQ C4 C12 C 0 1 Y N N 9.995 8.086 -37.740 -5.963 -0.473 -0.097 C4 6SQ 14 6SQ C5 C13 C 0 1 Y N N 8.982 7.145 -37.947 -5.707 -1.705 -0.676 C5 6SQ 15 6SQ C6 C14 C 0 1 Y N N 9.268 5.779 -37.899 -4.410 -2.075 -0.988 C6 6SQ 16 6SQ C7 C15 C 0 1 Y N N 10.571 5.357 -37.633 -3.363 -1.215 -0.729 C7 6SQ 17 6SQ C8 C16 C 0 1 N N N 13.132 4.622 -36.223 -1.087 0.549 -0.193 C8 6SQ 18 6SQ C9 C17 C 0 1 N N N 14.586 4.211 -36.106 -0.236 1.805 -0.401 C9 6SQ 19 6SQ C12 C18 C 0 1 N N N 12.675 3.843 -33.872 0.957 -0.623 0.634 C12 6SQ 20 6SQ C16 C19 C 0 1 Y N N 14.467 2.575 -32.778 3.080 0.334 0.281 C16 6SQ 21 6SQ C18 C20 C 0 1 Y N N 16.293 1.624 -31.516 5.088 -0.678 1.090 C18 6SQ 22 6SQ CL CL1 CL 0 0 N N N 9.610 9.842 -37.818 -7.594 -0.021 0.290 CL 6SQ 23 6SQ O25 O2 O 0 1 N N N 17.052 0.317 -29.089 7.776 -0.125 -1.212 O25 6SQ 24 6SQ H1 H1 H 0 1 N N N 14.361 2.099 -35.729 1.822 2.287 -0.818 H1 6SQ 25 6SQ H2 H2 H 0 1 N N N 15.797 2.849 -34.953 1.246 0.791 -1.591 H2 6SQ 26 6SQ H3 H3 H 0 1 N N N 13.390 5.788 -34.436 -0.536 0.310 1.877 H3 6SQ 27 6SQ H4 H4 H 0 1 N N N 11.680 5.459 -34.878 -1.074 -1.189 1.082 H4 6SQ 28 6SQ H5 H5 H 0 1 N N N 16.492 2.413 -33.505 3.238 -0.751 2.127 H5 6SQ 29 6SQ H6 H6 H 0 1 N N N 13.391 1.515 -29.744 5.593 0.862 -1.903 H6 6SQ 30 6SQ H7 H7 H 0 1 N N N 12.545 2.593 -31.806 3.217 1.358 -1.601 H7 6SQ 31 6SQ H8 H8 H 0 1 N N N 15.399 0.041 -27.221 7.871 -2.372 0.588 H8 6SQ 32 6SQ H9 H9 H 0 1 N N N 14.549 1.533 -27.748 8.977 -1.000 0.842 H9 6SQ 33 6SQ H10 H10 H 0 1 N N N 14.061 -0.061 -28.415 7.483 -1.128 1.800 H10 6SQ 34 6SQ H11 H11 H 0 1 N N N 12.073 8.391 -37.297 -5.126 1.355 0.624 H11 6SQ 35 6SQ H12 H12 H 0 1 N N N 7.973 7.476 -38.145 -6.522 -2.383 -0.881 H12 6SQ 36 6SQ H13 H13 H 0 1 N N N 8.486 5.054 -38.067 -4.218 -3.037 -1.439 H13 6SQ 37 6SQ H14 H14 H 0 1 N N N 10.798 4.302 -37.594 -2.352 -1.505 -0.974 H14 6SQ 38 6SQ H15 H15 H 0 1 N N N 12.519 3.787 -36.594 -1.085 -0.047 -1.106 H15 6SQ 39 6SQ H16 H16 H 0 1 N N N 14.973 3.967 -37.106 -0.270 2.421 0.498 H16 6SQ 40 6SQ H17 H17 H 0 1 N N N 15.164 5.046 -35.683 -0.625 2.373 -1.246 H17 6SQ 41 6SQ H18 H18 H 0 1 N N N 12.503 4.194 -32.844 0.993 -1.217 -0.279 H18 6SQ 42 6SQ H19 H19 H 0 1 N N N 11.873 3.148 -34.161 1.383 -1.196 1.458 H19 6SQ 43 6SQ H20 H20 H 0 1 N N N 17.336 1.357 -31.431 5.616 -1.245 1.843 H20 6SQ 44 # 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 6SQ C5 C6 DOUB Y N 1 6SQ C5 C4 SING Y N 2 6SQ C6 C7 SING Y N 3 6SQ CL C4 SING N N 4 6SQ C4 C3 DOUB Y N 5 6SQ C7 C2 DOUB Y N 6 6SQ O14 C1 DOUB N N 7 6SQ C3 C2 SING Y N 8 6SQ C2 C1 SING N N 9 6SQ C1 C8 SING N N 10 6SQ C8 C9 SING N N 11 6SQ C8 C13 SING N N 12 6SQ C9 C10 SING N N 13 6SQ C10 N11 SING N N 14 6SQ C13 C12 SING N N 15 6SQ N11 C12 SING N N 16 6SQ N11 C16 SING N N 17 6SQ C16 C17 DOUB Y N 18 6SQ C16 C21 SING Y N 19 6SQ C17 C18 SING Y N 20 6SQ C21 C20 DOUB Y N 21 6SQ C18 C19 DOUB Y N 22 6SQ C20 C19 SING Y N 23 6SQ C19 C23 SING N N 24 6SQ C23 O25 DOUB N N 25 6SQ C23 C24 SING N N 26 6SQ C10 H1 SING N N 27 6SQ C10 H2 SING N N 28 6SQ C13 H3 SING N N 29 6SQ C13 H4 SING N N 30 6SQ C17 H5 SING N N 31 6SQ C20 H6 SING N N 32 6SQ C21 H7 SING N N 33 6SQ C24 H8 SING N N 34 6SQ C24 H9 SING N N 35 6SQ C24 H10 SING N N 36 6SQ C3 H11 SING N N 37 6SQ C5 H12 SING N N 38 6SQ C6 H13 SING N N 39 6SQ C7 H14 SING N N 40 6SQ C8 H15 SING N N 41 6SQ C9 H16 SING N N 42 6SQ C9 H17 SING N N 43 6SQ C12 H18 SING N N 44 6SQ C12 H19 SING N N 45 6SQ C18 H20 SING N N 46 # 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 6SQ InChI InChI 1.03 "InChI=1S/C20H20ClNO2/c1-14(23)15-5-7-19(8-6-15)22-11-9-16(10-12-22)20(24)17-3-2-4-18(21)13-17/h2-8,13,16H,9-12H2,1H3" 6SQ InChIKey InChI 1.03 LWMBRHVWMVSCBD-UHFFFAOYSA-N 6SQ SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1ccc(cc1)N2CCC(CC2)C(=O)c3cccc(Cl)c3" 6SQ SMILES CACTVS 3.385 "CC(=O)c1ccc(cc1)N2CCC(CC2)C(=O)c3cccc(Cl)c3" 6SQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(=O)c1ccc(cc1)N2CCC(CC2)C(=O)c3cccc(c3)Cl" 6SQ SMILES "OpenEye OEToolkits" 2.0.5 "CC(=O)c1ccc(cc1)N2CCC(CC2)C(=O)c3cccc(c3)Cl" # 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 6SQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "1-[4-[4-(3-chlorophenyl)carbonylpiperidin-1-yl]phenyl]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 6SQ "Create component" 2016-06-15 RCSB 6SQ "Initial release" 2017-06-14 RCSB #