data_41O # _chem_comp.id 41O _chem_comp.name "5-[4-(3-chlorobenzoyl)piperazin-1-yl]-1H-inden-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-13 _chem_comp.pdbx_modified_date 2016-01-15 _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 352.814 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 41O _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 4XJO _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 41O C7 C1 C 0 1 Y N N -11.704 -40.129 -37.759 4.446 0.018 -0.671 C7 41O 1 41O C3 C2 C 0 1 Y N N -9.372 -39.516 -38.004 5.369 -1.604 0.833 C3 41O 2 41O C4 C3 C 0 1 Y N N -9.709 -38.168 -37.921 4.504 -1.186 1.829 C4 41O 3 41O C5 C4 C 0 1 Y N N -11.043 -37.807 -37.755 3.611 -0.163 1.587 C5 41O 4 41O C30 C5 C 0 1 Y N N -14.068 -34.852 -32.319 -3.290 -0.496 0.933 C30 41O 5 41O C29 C6 C 0 1 Y N N -14.533 -34.253 -31.209 -4.555 -0.893 0.537 C29 41O 6 41O C31 C7 C 0 1 N N N -13.834 -33.826 -30.074 -5.473 -1.943 1.032 C31 41O 7 41O C32 C8 C 0 1 N N N -14.892 -33.253 -29.137 -6.601 -1.941 0.309 C32 41O 8 41O C33 C9 C 0 1 N N N -16.056 -33.377 -29.881 -6.507 -0.885 -0.717 C33 41O 9 41O O34 O1 O 0 1 N N N -17.150 -32.969 -29.483 -7.350 -0.602 -1.546 O34 41O 10 41O C28 C10 C 0 1 Y N N -15.849 -33.975 -31.066 -5.183 -0.236 -0.540 C28 41O 11 41O C27 C11 C 0 1 Y N N -16.708 -34.300 -32.046 -4.541 0.799 -1.197 C27 41O 12 41O C26 C12 C 0 1 Y N N -16.278 -34.925 -33.217 -3.272 1.194 -0.794 C26 41O 13 41O C25 C13 C 0 1 Y N N -14.921 -35.219 -33.366 -2.648 0.556 0.266 C25 41O 14 41O N22 N1 N 0 1 N N N -14.456 -35.820 -34.489 -1.379 0.956 0.665 N22 41O 15 41O C23 C14 C 0 1 N N N -15.318 -35.970 -35.700 -0.890 2.062 -0.169 C23 41O 16 41O C24 C15 C 0 1 N N N -15.252 -37.398 -36.267 0.426 2.592 0.412 C24 41O 17 41O C21 C16 C 0 1 N N N -13.051 -36.314 -34.552 -0.442 -0.175 0.652 C21 41O 18 41O C20 C17 C 0 1 N N N -12.973 -37.714 -35.156 0.892 0.263 1.266 C20 41O 19 41O N19 N2 N 0 1 N N N -13.832 -37.845 -36.365 1.359 1.465 0.560 N19 41O 20 41O C10 C18 C 0 1 N N N -13.379 -38.382 -37.519 2.609 1.533 0.061 C10 41O 21 41O O11 O2 O 0 1 N N N -14.112 -38.508 -38.503 2.945 2.489 -0.610 O11 41O 22 41O C6 C19 C 0 1 Y N N -12.044 -38.780 -37.660 3.572 0.444 0.330 C6 41O 23 41O C8 C20 C 0 1 Y N N -10.366 -40.489 -37.922 5.340 -1.003 -0.414 C8 41O 24 41O CL9 CL1 CL 0 0 N N N -9.921 -42.150 -38.033 6.429 -1.535 -1.657 CL9 41O 25 41O H1 H1 H 0 1 N N N -12.470 -40.889 -37.710 4.421 0.483 -1.645 H1 41O 26 41O H2 H2 H 0 1 N N N -8.340 -39.808 -38.132 6.069 -2.402 1.030 H2 41O 27 41O H3 H3 H 0 1 N N N -8.943 -37.410 -37.985 4.532 -1.658 2.800 H3 41O 28 41O H4 H4 H 0 1 N N N -11.309 -36.762 -37.699 2.936 0.162 2.366 H4 41O 29 41O H5 H5 H 0 1 N N N -13.011 -35.055 -32.405 -2.800 -0.993 1.758 H5 41O 30 41O H6 H6 H 0 1 N N N -12.770 -33.889 -29.899 -5.265 -2.612 1.854 H6 41O 31 41O H7 H7 H 0 1 N N N -14.766 -32.851 -28.142 -7.442 -2.603 0.455 H7 41O 32 41O H8 H8 H 0 1 N N N -17.757 -34.072 -31.925 -5.026 1.299 -2.022 H8 41O 33 41O H9 H9 H 0 1 N N N -16.983 -35.177 -33.995 -2.771 2.002 -1.307 H9 41O 34 41O H10 H10 H 0 1 N N N -14.977 -35.263 -36.471 -0.721 1.705 -1.185 H10 41O 35 41O H11 H11 H 0 1 N N N -16.359 -35.741 -35.428 -1.630 2.862 -0.183 H11 41O 36 41O H12 H12 H 0 1 N N N -15.708 -37.414 -37.268 0.851 3.334 -0.264 H12 41O 37 41O H13 H13 H 0 1 N N N -15.803 -38.079 -35.602 0.239 3.047 1.385 H13 41O 38 41O H14 H14 H 0 1 N N N -12.636 -36.341 -33.534 -0.858 -0.998 1.234 H14 41O 39 41O H15 H15 H 0 1 N N N -12.458 -35.625 -35.171 -0.280 -0.502 -0.375 H15 41O 40 41O H16 H16 H 0 1 N N N -13.304 -38.445 -34.404 0.751 0.491 2.323 H16 41O 41 41O H17 H17 H 0 1 N N N -11.930 -37.923 -35.436 1.625 -0.536 1.159 H17 41O 42 # 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 41O O11 C10 DOUB N N 1 41O CL9 C8 SING N N 2 41O C3 C8 DOUB Y N 3 41O C3 C4 SING Y N 4 41O C8 C7 SING Y N 5 41O C4 C5 DOUB Y N 6 41O C7 C6 DOUB Y N 7 41O C5 C6 SING Y N 8 41O C6 C10 SING N N 9 41O C10 N19 SING N N 10 41O N19 C24 SING N N 11 41O N19 C20 SING N N 12 41O C24 C23 SING N N 13 41O C23 N22 SING N N 14 41O C20 C21 SING N N 15 41O C21 N22 SING N N 16 41O N22 C25 SING N N 17 41O C25 C26 DOUB Y N 18 41O C25 C30 SING Y N 19 41O C26 C27 SING Y N 20 41O C30 C29 DOUB Y N 21 41O C27 C28 DOUB Y N 22 41O C29 C28 SING Y N 23 41O C29 C31 SING N N 24 41O C28 C33 SING N N 25 41O C31 C32 DOUB N N 26 41O C33 O34 DOUB N N 27 41O C33 C32 SING N N 28 41O C7 H1 SING N N 29 41O C3 H2 SING N N 30 41O C4 H3 SING N N 31 41O C5 H4 SING N N 32 41O C30 H5 SING N N 33 41O C31 H6 SING N N 34 41O C32 H7 SING N N 35 41O C27 H8 SING N N 36 41O C26 H9 SING N N 37 41O C23 H10 SING N N 38 41O C23 H11 SING N N 39 41O C24 H12 SING N N 40 41O C24 H13 SING N N 41 41O C21 H14 SING N N 42 41O C21 H15 SING N N 43 41O C20 H16 SING N N 44 41O C20 H17 SING N N 45 # 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 41O SMILES ACDLabs 12.01 "O=C(c1cccc(Cl)c1)N4CCN(c3cc2C=CC(=O)c2cc3)CC4" 41O InChI InChI 1.03 "InChI=1S/C20H17ClN2O2/c21-16-3-1-2-15(12-16)20(25)23-10-8-22(9-11-23)17-5-6-18-14(13-17)4-7-19(18)24/h1-7,12-13H,8-11H2" 41O InChIKey InChI 1.03 MKCKOQTXTLWFTQ-UHFFFAOYSA-N 41O SMILES_CANONICAL CACTVS 3.385 "Clc1cccc(c1)C(=O)N2CCN(CC2)c3ccc4C(=O)C=Cc4c3" 41O SMILES CACTVS 3.385 "Clc1cccc(c1)C(=O)N2CCN(CC2)c3ccc4C(=O)C=Cc4c3" 41O SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)c3ccc4c(c3)C=CC4=O" 41O SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)c3ccc4c(c3)C=CC4=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 41O "SYSTEMATIC NAME" ACDLabs 12.01 "5-[4-(3-chlorobenzoyl)piperazin-1-yl]-1H-inden-1-one" 41O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-[4-(3-chlorophenyl)carbonylpiperazin-1-yl]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 41O "Create component" 2015-01-13 RCSB 41O "Initial release" 2016-01-20 RCSB #