data_LUW # _chem_comp.id LUW _chem_comp.name "4-oxidanyl-~{N}-[(4-phenoxyphenyl)methyl]-2-pyrazol-1-yl-pyrimidine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-10 _chem_comp.pdbx_modified_date 2019-11-29 _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 387.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LUW _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 6ST3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 LUW C02 C1 C 0 1 N N N 6.614 22.694 28.726 1.587 1.976 -0.313 C02 LUW 1 LUW C03 C2 C 0 1 Y N N 6.023 23.119 27.387 2.738 1.062 -0.206 C03 LUW 2 LUW C04 C3 C 0 1 Y N N 5.291 24.285 27.260 2.569 -0.261 0.216 C04 LUW 3 LUW C06 C4 C 0 1 Y N N 4.907 23.824 25.050 4.836 -0.603 -0.011 C06 LUW 4 LUW C09 C5 C 0 1 Y N N 3.254 25.443 22.324 7.979 -2.229 0.014 C09 LUW 5 LUW C10 C6 C 0 1 Y N N 3.618 24.225 21.756 7.133 -3.255 0.453 C10 LUW 6 LUW C11 C7 C 0 1 Y N N 4.274 23.492 22.710 5.873 -2.769 0.493 C11 LUW 7 LUW C13 C8 C 0 1 Y N N 6.130 22.315 26.258 4.039 1.495 -0.532 C13 LUW 8 LUW C16 C9 C 0 1 N N N 7.940 21.136 30.121 -0.794 2.450 -0.103 C16 LUW 9 LUW C17 C10 C 0 1 Y N N 9.189 21.863 30.569 -2.051 1.722 0.297 C17 LUW 10 LUW C18 C11 C 0 1 Y N N 9.794 21.445 31.739 -2.460 1.726 1.618 C18 LUW 11 LUW C19 C12 C 0 1 Y N N 10.936 22.086 32.175 -3.612 1.060 1.987 C19 LUW 12 LUW C20 C13 C 0 1 Y N N 9.700 22.911 29.832 -2.798 1.058 -0.658 C20 LUW 13 LUW C21 C14 C 0 1 Y N N 10.844 23.552 30.279 -3.951 0.390 -0.294 C21 LUW 14 LUW C22 C15 C 0 1 Y N N 11.455 23.143 31.451 -4.360 0.387 1.032 C22 LUW 15 LUW C24 C16 C 0 1 Y N N 12.792 23.863 33.249 -6.191 -0.919 0.424 C24 LUW 16 LUW C25 C17 C 0 1 Y N N 13.962 23.372 33.785 -5.906 -2.246 0.135 C25 LUW 17 LUW C26 C18 C 0 1 Y N N 14.173 23.428 35.148 -6.620 -2.906 -0.846 C26 LUW 18 LUW C27 C19 C 0 1 Y N N 13.210 23.979 35.975 -7.617 -2.246 -1.541 C27 LUW 19 LUW C28 C20 C 0 1 Y N N 12.034 24.476 35.440 -7.902 -0.924 -1.255 C28 LUW 20 LUW C29 C21 C 0 1 Y N N 11.827 24.423 34.070 -7.192 -0.259 -0.274 C29 LUW 21 LUW N05 N1 N 0 1 Y N N 4.769 24.605 26.093 3.627 -1.048 0.299 N05 LUW 22 LUW N07 N2 N 0 1 Y N N 4.304 24.226 23.796 5.920 -1.470 0.091 N07 LUW 23 LUW N08 N3 N 0 1 Y N N 3.680 25.435 23.590 7.255 -1.162 -0.203 N08 LUW 24 LUW N12 N4 N 0 1 Y N N 5.583 22.690 25.111 5.045 0.638 -0.420 N12 LUW 25 LUW N15 N5 N 0 1 N N N 7.457 21.538 28.814 0.350 1.540 -0.002 N15 LUW 26 LUW O01 O1 O 0 1 N N N 6.359 23.291 29.713 1.754 3.124 -0.677 O01 LUW 27 LUW O14 O2 O 0 1 N N N 6.844 21.124 26.333 4.258 2.762 -0.951 O14 LUW 28 LUW O23 O3 O 0 1 N N N 12.617 23.804 31.857 -5.494 -0.269 1.393 O23 LUW 29 LUW H041 H1 H 0 0 N N N 5.148 24.931 28.114 1.589 -0.634 0.472 H041 LUW 30 LUW H091 H2 H 0 0 N N N 2.725 26.246 21.832 9.048 -2.305 -0.118 H091 LUW 31 LUW H101 H3 H 0 0 N N N 3.418 23.913 20.742 7.435 -4.259 0.713 H101 LUW 32 LUW H111 H4 H 0 0 N N N 4.687 22.501 22.590 4.988 -3.312 0.791 H111 LUW 33 LUW H162 H5 H 0 0 N N N 7.146 21.329 30.857 -0.889 2.802 -1.131 H162 LUW 34 LUW H161 H6 H 0 0 N N N 8.159 20.058 30.092 -0.640 3.302 0.559 H161 LUW 35 LUW H181 H7 H 0 0 N N N 9.378 20.626 32.306 -1.877 2.249 2.362 H181 LUW 36 LUW H191 H8 H 0 0 N N N 11.424 21.762 33.082 -3.931 1.063 3.020 H191 LUW 37 LUW H201 H9 H 0 0 N N N 9.216 23.227 28.920 -2.479 1.060 -1.690 H201 LUW 38 LUW H211 H10 H 0 0 N N N 11.259 24.372 29.712 -4.534 -0.129 -1.041 H211 LUW 39 LUW H251 H11 H 0 0 N N N 14.714 22.943 33.139 -5.127 -2.762 0.677 H251 LUW 40 LUW H261 H12 H 0 0 N N N 15.090 23.042 35.569 -6.399 -3.939 -1.072 H261 LUW 41 LUW H271 H13 H 0 0 N N N 13.376 24.021 37.041 -8.173 -2.764 -2.308 H271 LUW 42 LUW H281 H14 H 0 0 N N N 11.281 24.903 36.086 -8.681 -0.410 -1.799 H281 LUW 43 LUW H291 H15 H 0 0 N N N 10.916 24.817 33.644 -7.415 0.774 -0.051 H291 LUW 44 LUW H151 H16 H 0 0 N N N 7.706 21.022 27.995 0.217 0.624 0.288 H151 LUW 45 LUW H141 H17 H 0 0 N N N 6.846 20.701 25.482 4.446 3.386 -0.236 H141 LUW 46 # # 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 LUW C10 C09 SING Y N 1 LUW C10 C11 DOUB Y N 2 LUW C09 N08 DOUB Y N 3 LUW C11 N07 SING Y N 4 LUW N08 N07 SING Y N 5 LUW N07 C06 SING N N 6 LUW C06 N12 DOUB Y N 7 LUW C06 N05 SING Y N 8 LUW N12 C13 SING Y N 9 LUW N05 C04 DOUB Y N 10 LUW C13 O14 SING N N 11 LUW C13 C03 DOUB Y N 12 LUW C04 C03 SING Y N 13 LUW C03 C02 SING N N 14 LUW C02 N15 SING N N 15 LUW C02 O01 DOUB N N 16 LUW N15 C16 SING N N 17 LUW C20 C21 DOUB Y N 18 LUW C20 C17 SING Y N 19 LUW C16 C17 SING N N 20 LUW C21 C22 SING Y N 21 LUW C17 C18 DOUB Y N 22 LUW C22 O23 SING N N 23 LUW C22 C19 DOUB Y N 24 LUW C18 C19 SING Y N 25 LUW O23 C24 SING N N 26 LUW C24 C25 DOUB Y N 27 LUW C24 C29 SING Y N 28 LUW C25 C26 SING Y N 29 LUW C29 C28 DOUB Y N 30 LUW C26 C27 DOUB Y N 31 LUW C28 C27 SING Y N 32 LUW C04 H041 SING N N 33 LUW C09 H091 SING N N 34 LUW C10 H101 SING N N 35 LUW C11 H111 SING N N 36 LUW C16 H162 SING N N 37 LUW C16 H161 SING N N 38 LUW C18 H181 SING N N 39 LUW C19 H191 SING N N 40 LUW C20 H201 SING N N 41 LUW C21 H211 SING N N 42 LUW C25 H251 SING N N 43 LUW C26 H261 SING N N 44 LUW C27 H271 SING N N 45 LUW C28 H281 SING N N 46 LUW C29 H291 SING N N 47 LUW N15 H151 SING N N 48 LUW O14 H141 SING N N 49 # # 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 LUW InChI InChI 1.03 "InChI=1S/C21H17N5O3/c27-19(18-14-23-21(25-20(18)28)26-12-4-11-24-26)22-13-15-7-9-17(10-8-15)29-16-5-2-1-3-6-16/h1-12,14H,13H2,(H,22,27)(H,23,25,28)" LUW InChIKey InChI 1.03 WBANHLSPTRNPCR-UHFFFAOYSA-N LUW SMILES_CANONICAL CACTVS 3.385 "Oc1nc(ncc1C(=O)NCc2ccc(Oc3ccccc3)cc2)n4cccn4" LUW SMILES CACTVS 3.385 "Oc1nc(ncc1C(=O)NCc2ccc(Oc3ccccc3)cc2)n4cccn4" LUW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Oc2ccc(cc2)CNC(=O)c3cnc(nc3O)n4cccn4" LUW SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Oc2ccc(cc2)CNC(=O)c3cnc(nc3O)n4cccn4" # _pdbx_chem_comp_identifier.comp_id LUW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-oxidanyl-~{N}-[(4-phenoxyphenyl)methyl]-2-pyrazol-1-yl-pyrimidine-5-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LUW "Create component" 2019-09-10 PDBE LUW "Initial release" 2019-12-04 RCSB ##