data_EK2 # _chem_comp.id EK2 _chem_comp.name "{4-[4-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl}(morpholin-4-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 Cl2 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-06 _chem_comp.pdbx_modified_date 2012-08-17 _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 391.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EK2 _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 4FUY _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 EK2 O1 O1 O 0 1 N N N 22.953 5.055 14.770 -4.244 2.116 0.361 O1 EK2 1 EK2 C14 C14 C 0 1 N N N 22.087 5.828 14.389 -3.648 1.177 -0.133 C14 EK2 2 EK2 N4 N4 N 0 1 N N N 22.249 6.626 13.297 -4.317 0.056 -0.468 N4 EK2 3 EK2 C18 C18 C 0 1 N N N 23.557 6.602 12.621 -3.600 -1.145 -0.928 C18 EK2 4 EK2 C17 C17 C 0 1 N N N 23.725 7.815 11.741 -4.095 -2.345 -0.112 C17 EK2 5 EK2 O2 O2 O 0 1 N N N 22.750 7.870 10.698 -5.522 -2.397 -0.169 O2 EK2 6 EK2 C16 C16 C 0 1 N N N 21.445 7.501 11.164 -6.172 -1.260 0.405 C16 EK2 7 EK2 C15 C15 C 0 1 N N N 21.316 7.573 12.665 -5.784 -0.006 -0.378 C15 EK2 8 EK2 C12 C12 C 0 1 Y N N 20.745 5.760 15.040 -2.202 1.268 -0.370 C12 EK2 9 EK2 C11 C11 C 0 1 Y N N 19.823 6.760 15.270 -1.338 2.108 0.272 C11 EK2 10 EK2 N3 N3 N 0 1 Y N N 20.265 4.563 15.528 -1.484 0.516 -1.271 N3 EK2 11 EK2 C13 C13 C 0 1 Y N N 19.033 4.811 16.033 -0.186 0.875 -1.209 C13 EK2 12 EK2 C10 C10 C 0 1 Y N N 18.698 6.141 15.899 -0.053 1.865 -0.259 C10 EK2 13 EK2 C9 C9 C 0 1 Y N N 17.487 6.759 16.251 1.201 2.543 0.133 C9 EK2 14 EK2 N2 N2 N 0 1 Y N N 16.861 7.704 15.515 1.372 3.881 0.325 N2 EK2 15 EK2 N1 N1 N 0 1 Y N N 15.646 8.058 16.014 2.707 4.100 0.687 N1 EK2 16 EK2 C8 C8 C 0 1 Y N N 15.482 7.318 17.098 3.334 2.955 0.718 C8 EK2 17 EK2 C7 C7 C 0 1 Y N N 16.551 6.466 17.403 2.424 1.937 0.382 C7 EK2 18 EK2 C3 C3 C 0 1 Y N N 16.716 5.374 18.389 2.718 0.486 0.303 C3 EK2 19 EK2 C2 C2 C 0 1 Y N N 15.613 4.659 18.842 3.819 0.033 -0.422 C2 EK2 20 EK2 C4 C4 C 0 1 Y N N 17.966 5.153 18.969 1.897 -0.431 0.959 C4 EK2 21 EK2 C5 C5 C 0 1 Y N N 18.091 4.182 19.939 2.176 -1.781 0.883 C5 EK2 22 EK2 CL2 CL2 CL 0 0 N N N 19.681 3.855 20.587 1.154 -2.924 1.698 CL2 EK2 23 EK2 C6 C6 C 0 1 Y N N 17.020 3.448 20.387 3.268 -2.226 0.157 C6 EK2 24 EK2 C1 C1 C 0 1 Y N N 15.782 3.714 19.835 4.089 -1.319 -0.491 C1 EK2 25 EK2 CL1 CL1 CL 0 0 N N N 14.384 2.855 20.425 5.460 -1.885 -1.394 CL1 EK2 26 EK2 H16 H16 H 0 1 N N N 23.627 5.695 12.003 -3.804 -1.311 -1.986 H16 EK2 27 EK2 H15 H15 H 0 1 N N N 24.355 6.592 13.378 -2.529 -1.013 -0.776 H15 EK2 28 EK2 H14 H14 H 0 1 N N N 24.727 7.786 11.287 -3.680 -3.263 -0.529 H14 EK2 29 EK2 H13 H13 H 0 1 N N N 23.629 8.718 12.362 -3.774 -2.238 0.924 H13 EK2 30 EK2 H11 H11 H 0 1 N N N 20.707 8.182 10.715 -7.253 -1.398 0.362 H11 EK2 31 EK2 H12 H12 H 0 1 N N N 21.236 6.470 10.843 -5.860 -1.149 1.444 H12 EK2 32 EK2 H10 H10 H 0 1 N N N 21.549 8.594 13.002 -6.160 0.878 0.135 H10 EK2 33 EK2 H9 H9 H 0 1 N N N 20.286 7.318 12.955 -6.206 -0.056 -1.382 H9 EK2 34 EK2 H7 H7 H 0 1 N N N 19.930 7.806 15.023 -1.590 2.824 1.040 H7 EK2 35 EK2 H2 H2 H 0 1 N N N 20.736 3.681 15.512 -1.852 -0.164 -1.857 H2 EK2 36 EK2 H8 H8 H 0 1 N N N 18.396 4.064 16.482 0.615 0.456 -1.801 H8 EK2 37 EK2 H1 H1 H 0 1 N N N 17.252 8.103 14.686 0.689 4.562 0.228 H1 EK2 38 EK2 H6 H6 H 0 1 N N N 14.589 7.367 17.704 4.376 2.813 0.965 H6 EK2 39 EK2 H3 H3 H 0 1 N N N 14.635 4.841 18.422 4.461 0.739 -0.928 H3 EK2 40 EK2 H4 H4 H 0 1 N N N 18.823 5.734 18.662 1.045 -0.085 1.525 H4 EK2 41 EK2 H5 H5 H 0 1 N N N 17.142 2.689 21.145 3.482 -3.283 0.101 H5 EK2 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 EK2 O2 C16 SING N N 1 EK2 O2 C17 SING N N 2 EK2 C16 C15 SING N N 3 EK2 C17 C18 SING N N 4 EK2 C18 N4 SING N N 5 EK2 C15 N4 SING N N 6 EK2 N4 C14 SING N N 7 EK2 C14 O1 DOUB N N 8 EK2 C14 C12 SING N N 9 EK2 C12 C11 DOUB Y N 10 EK2 C12 N3 SING Y N 11 EK2 C11 C10 SING Y N 12 EK2 N2 N1 SING Y N 13 EK2 N2 C9 SING Y N 14 EK2 N3 C13 SING Y N 15 EK2 C10 C13 DOUB Y N 16 EK2 C10 C9 SING N N 17 EK2 N1 C8 DOUB Y N 18 EK2 C9 C7 DOUB Y N 19 EK2 C8 C7 SING Y N 20 EK2 C7 C3 SING N N 21 EK2 C3 C2 DOUB Y N 22 EK2 C3 C4 SING Y N 23 EK2 C2 C1 SING Y N 24 EK2 C4 C5 DOUB Y N 25 EK2 C1 C6 DOUB Y N 26 EK2 C1 CL1 SING N N 27 EK2 C5 C6 SING Y N 28 EK2 C5 CL2 SING N N 29 EK2 C18 H16 SING N N 30 EK2 C18 H15 SING N N 31 EK2 C17 H14 SING N N 32 EK2 C17 H13 SING N N 33 EK2 C16 H11 SING N N 34 EK2 C16 H12 SING N N 35 EK2 C15 H10 SING N N 36 EK2 C15 H9 SING N N 37 EK2 C11 H7 SING N N 38 EK2 N3 H2 SING N N 39 EK2 C13 H8 SING N N 40 EK2 N2 H1 SING N N 41 EK2 C8 H6 SING N N 42 EK2 C2 H3 SING N N 43 EK2 C4 H4 SING N N 44 EK2 C6 H5 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 EK2 SMILES ACDLabs 12.01 "O=C(c3cc(c2c(c1cc(Cl)cc(Cl)c1)cnn2)cn3)N4CCOCC4" EK2 InChI InChI 1.03 "InChI=1S/C18H16Cl2N4O2/c19-13-5-11(6-14(20)8-13)15-10-22-23-17(15)12-7-16(21-9-12)18(25)24-1-3-26-4-2-24/h5-10,21H,1-4H2,(H,22,23)" EK2 InChIKey InChI 1.03 BLRDCIBLWJFEDC-UHFFFAOYSA-N EK2 SMILES_CANONICAL CACTVS 3.370 "Clc1cc(Cl)cc(c1)c2cn[nH]c2c3c[nH]c(c3)C(=O)N4CCOCC4" EK2 SMILES CACTVS 3.370 "Clc1cc(Cl)cc(c1)c2cn[nH]c2c3c[nH]c(c3)C(=O)N4CCOCC4" EK2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(cc(cc1Cl)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)N4CCOCC4" EK2 SMILES "OpenEye OEToolkits" 1.7.6 "c1c(cc(cc1Cl)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)N4CCOCC4" # 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 EK2 "SYSTEMATIC NAME" ACDLabs 12.01 "{4-[4-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl}(morpholin-4-yl)methanone" EK2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[4-[4-[3,5-bis(chloranyl)phenyl]-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-morpholin-4-yl-methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EK2 "Create component" 2012-07-06 RCSB #