data_BAW # _chem_comp.id BAW _chem_comp.name "4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 F N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-29 _chem_comp.pdbx_modified_date 2018-05-25 _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 312.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BAW _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 6ELO _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 BAW C1 C1 C 0 1 Y N N 64.663 32.349 27.372 -3.310 -0.306 0.748 C1 BAW 1 BAW C2 C2 C 0 1 Y N N 63.436 32.866 26.973 -2.326 -0.453 1.715 C2 BAW 2 BAW C3 C3 C 0 1 Y N N 63.354 33.699 25.868 -1.088 0.141 1.539 C3 BAW 3 BAW C9 C4 C 0 1 N N N 67.164 32.054 26.933 -4.133 0.586 -1.446 C9 BAW 4 BAW C10 C5 C 0 1 N N N 67.310 30.727 26.151 -4.179 -0.669 -2.320 C10 BAW 5 BAW C11 C6 C 0 1 Y N N 64.411 34.963 24.015 0.485 1.526 0.187 C11 BAW 6 BAW C14 C7 C 0 1 Y N N 64.698 36.709 22.617 2.688 1.864 -0.129 C14 BAW 7 BAW C15 C8 C 0 1 Y N N 65.049 36.233 23.865 1.701 0.874 0.025 C15 BAW 8 BAW C16 C9 C 0 1 Y N N 65.975 36.845 24.866 1.918 -0.592 0.018 C16 BAW 9 BAW C19 C10 C 0 1 Y N N 67.763 37.993 26.715 2.324 -3.333 0.004 C19 BAW 10 BAW C20 C11 C 0 1 Y N N 66.418 37.848 27.041 2.391 -2.631 1.195 C20 BAW 11 BAW C21 C12 C 0 1 Y N N 65.524 37.279 26.123 2.189 -1.266 1.208 C21 BAW 12 BAW C4 C13 C 0 1 Y N N 64.509 34.059 25.172 -0.833 0.890 0.382 C4 BAW 13 BAW C5 C14 C 0 1 Y N N 65.749 33.538 25.558 -1.830 1.031 -0.585 C5 BAW 14 BAW C6 C15 C 0 1 Y N N 65.816 32.644 26.637 -3.057 0.432 -0.401 C6 BAW 15 BAW O7 O1 O 0 1 N N N 64.676 31.531 28.457 -4.524 -0.890 0.924 O7 BAW 16 BAW O8 O2 O 0 1 N N N 62.137 34.181 25.506 -0.124 -0.002 2.485 O8 BAW 17 BAW N12 N1 N 0 1 Y N N 63.634 34.763 22.981 0.740 2.864 0.136 N12 BAW 18 BAW N13 N2 N 0 1 Y N N 63.784 35.855 22.101 2.115 3.036 -0.063 N13 BAW 19 BAW C17 C16 C 0 1 Y N N 67.327 37.005 24.539 1.847 -1.305 -1.180 C17 BAW 20 BAW C18 C17 C 0 1 Y N N 68.209 37.598 25.455 2.050 -2.673 -1.180 C18 BAW 21 BAW F22 F1 F 0 1 N N N 67.726 36.645 23.296 1.579 -0.661 -2.337 F22 BAW 22 BAW C23 C18 C 0 1 N N N 65.080 38.027 21.979 4.160 1.615 -0.332 C23 BAW 23 BAW H1 H1 H 0 1 N N N 62.542 32.618 27.526 -2.526 -1.031 2.605 H1 BAW 24 BAW H2 H2 H 0 1 N N N 67.253 31.859 28.012 -3.913 1.454 -2.068 H2 BAW 25 BAW H3 H3 H 0 1 N N N 67.951 32.756 26.621 -5.097 0.725 -0.957 H3 BAW 26 BAW H4 H4 H 0 1 N N N 68.295 30.284 26.360 -4.399 -1.537 -1.697 H4 BAW 27 BAW H5 H5 H 0 1 N N N 66.520 30.028 26.464 -4.957 -0.557 -3.075 H5 BAW 28 BAW H6 H6 H 0 1 N N N 67.218 30.925 25.073 -3.215 -0.808 -2.808 H6 BAW 29 BAW H7 H7 H 0 1 N N N 68.455 38.408 27.432 2.483 -4.401 0.000 H7 BAW 30 BAW H8 H8 H 0 1 N N N 66.061 38.175 28.006 2.600 -3.153 2.117 H8 BAW 31 BAW H9 H9 H 0 1 N N N 64.481 37.174 26.384 2.241 -0.720 2.138 H9 BAW 32 BAW H10 H10 H 0 1 N N N 66.647 33.822 25.030 -1.638 1.607 -1.478 H10 BAW 33 BAW H11 H11 H 0 1 N N N 63.797 31.461 28.812 -5.167 -0.331 1.383 H11 BAW 34 BAW H12 H12 H 0 1 N N N 61.472 33.832 26.087 0.447 -0.771 2.352 H12 BAW 35 BAW H13 H13 H 0 1 N N N 63.037 33.973 22.839 0.083 3.572 0.222 H13 BAW 36 BAW H14 H14 H 0 1 N N N 69.243 37.750 25.181 1.996 -3.226 -2.105 H14 BAW 37 BAW H15 H15 H 0 1 N N N 64.504 38.167 21.052 4.372 1.538 -1.398 H15 BAW 38 BAW H16 H16 H 0 1 N N N 64.859 38.849 22.675 4.730 2.440 0.094 H16 BAW 39 BAW H17 H17 H 0 1 N N N 66.155 38.023 21.746 4.442 0.685 0.162 H17 BAW 40 # 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 BAW C23 C14 SING N N 1 BAW N13 C14 DOUB Y N 2 BAW N13 N12 SING Y N 3 BAW C14 C15 SING Y N 4 BAW N12 C11 SING Y N 5 BAW F22 C17 SING N N 6 BAW C15 C11 DOUB Y N 7 BAW C15 C16 SING N N 8 BAW C11 C4 SING N N 9 BAW C17 C16 DOUB Y N 10 BAW C17 C18 SING Y N 11 BAW C16 C21 SING Y N 12 BAW C4 C5 DOUB Y N 13 BAW C4 C3 SING Y N 14 BAW C18 C19 DOUB Y N 15 BAW O8 C3 SING N N 16 BAW C5 C6 SING Y N 17 BAW C3 C2 DOUB Y N 18 BAW C21 C20 DOUB Y N 19 BAW C10 C9 SING N N 20 BAW C6 C9 SING N N 21 BAW C6 C1 DOUB Y N 22 BAW C19 C20 SING Y N 23 BAW C2 C1 SING Y N 24 BAW C1 O7 SING N N 25 BAW C2 H1 SING N N 26 BAW C9 H2 SING N N 27 BAW C9 H3 SING N N 28 BAW C10 H4 SING N N 29 BAW C10 H5 SING N N 30 BAW C10 H6 SING N N 31 BAW C19 H7 SING N N 32 BAW C20 H8 SING N N 33 BAW C21 H9 SING N N 34 BAW C5 H10 SING N N 35 BAW O7 H11 SING N N 36 BAW O8 H12 SING N N 37 BAW N12 H13 SING N N 38 BAW C18 H14 SING N N 39 BAW C23 H15 SING N N 40 BAW C23 H16 SING N N 41 BAW C23 H17 SING N N 42 # 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 BAW InChI InChI 1.03 "InChI=1S/C18H17FN2O2/c1-3-11-8-13(16(23)9-15(11)22)18-17(10(2)20-21-18)12-6-4-5-7-14(12)19/h4-9,22-23H,3H2,1-2H3,(H,20,21)" BAW InChIKey InChI 1.03 LSNAMSAWSQUHGB-UHFFFAOYSA-N BAW SMILES_CANONICAL CACTVS 3.385 "CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccccc3F" BAW SMILES CACTVS 3.385 "CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccccc3F" BAW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3ccccc3F" BAW SMILES "OpenEye OEToolkits" 2.0.6 "CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3ccccc3F" # 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 BAW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BAW "Create component" 2017-09-29 EBI BAW "Initial release" 2018-05-30 RCSB #