data_P4A # _chem_comp.id P4A _chem_comp.name "4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-(2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-5-methyl-1h-pyrazole" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-05 _chem_comp.pdbx_modified_date 2020-06-17 _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 296.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P4A _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 2ZDX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 P4A N1 N1 N 0 1 Y N N -28.248 13.068 10.789 -0.983 3.621 -0.080 N1 P4A 1 P4A N2 N2 N 0 1 Y N N -28.562 12.897 12.124 -1.893 2.559 -0.145 N2 P4A 2 P4A C3 C3 C 0 1 Y N N -27.595 12.122 12.759 -1.216 1.432 -0.155 C3 P4A 3 P4A C4 C4 C 0 1 Y N N -26.582 11.783 11.721 0.163 1.753 -0.096 C4 P4A 4 P4A C5 C5 C 0 1 Y N N -27.056 12.404 10.511 0.266 3.111 -0.051 C5 P4A 5 P4A C6 C6 C 0 1 Y N N -27.614 11.722 14.281 -1.793 0.067 -0.216 C6 P4A 6 P4A C7 C7 C 0 1 Y N N -25.290 10.924 11.965 1.290 0.788 -0.085 C7 P4A 7 P4A C8 C8 C 0 1 N N N -26.469 12.426 9.090 1.546 3.903 0.018 C8 P4A 8 P4A C12 C12 C 0 1 Y N N -24.178 11.437 12.747 2.168 0.726 -1.165 C12 P4A 9 P4A C13 C13 C 0 1 Y N N -23.000 10.649 12.992 3.214 -0.172 -1.152 C13 P4A 10 P4A C14 C14 C 0 1 Y N N -22.901 9.296 12.449 3.392 -1.016 -0.064 C14 P4A 11 P4A C15 C15 C 0 1 Y N N -23.995 8.757 11.656 2.520 -0.957 1.013 C15 P4A 12 P4A C16 C16 C 0 1 Y N N -25.173 9.559 11.419 1.475 -0.056 1.009 C16 P4A 13 P4A C21 C21 C 0 1 Y N N -28.041 12.677 15.332 -2.854 -0.284 0.624 C21 P4A 14 P4A C22 C22 C 0 1 Y N N -28.023 12.282 16.716 -3.389 -1.560 0.562 C22 P4A 15 P4A C23 C23 C 0 1 Y N N -27.594 10.955 17.097 -2.872 -2.485 -0.332 C23 P4A 16 P4A C24 C24 C 0 1 Y N N -27.193 10.022 16.117 -1.818 -2.137 -1.167 C24 P4A 17 P4A C25 C25 C 0 1 Y N N -27.199 10.389 14.736 -1.283 -0.867 -1.116 C25 P4A 18 P4A O29 O29 O 0 1 N N N -27.565 10.599 18.412 -3.398 -3.737 -0.391 O29 P4A 19 P4A O30 O30 O 0 1 N N N -28.449 13.934 15.055 -3.359 0.624 1.500 O30 P4A 20 P4A O33 O33 O 0 1 N N N -21.749 8.514 12.694 4.424 -1.901 -0.054 O33 P4A 21 P4A C34 C34 C 0 1 N N N -21.859 7.796 13.963 4.549 -2.739 1.097 C34 P4A 22 P4A HN1 HN1 H 0 1 N N N -28.791 13.586 10.128 -1.212 4.564 -0.063 HN1 P4A 23 P4A H8 H8 H 0 1 N N N -27.287 12.431 8.355 1.819 4.063 1.061 H8 P4A 24 P4A H8A H8A H 0 1 N N N -25.855 13.329 8.961 2.341 3.353 -0.485 H8A P4A 25 P4A H8B H8B H 0 1 N N N -25.845 11.533 8.937 1.405 4.866 -0.472 H8B P4A 26 P4A H12 H12 H 0 1 N N N -24.238 12.435 13.155 2.029 1.382 -2.013 H12 P4A 27 P4A H13 H13 H 0 1 N N N -22.189 11.057 13.577 3.895 -0.220 -1.989 H13 P4A 28 P4A H15 H15 H 0 1 N N N -23.927 7.760 11.246 2.661 -1.615 1.858 H15 P4A 29 P4A H16 H16 H 0 1 N N N -25.982 9.152 10.831 0.799 -0.008 1.850 H16 P4A 30 P4A H22 H22 H 0 1 N N N -28.333 12.983 17.477 -4.208 -1.834 1.209 H22 P4A 31 P4A H24 H24 H 0 1 N N N -26.882 9.031 16.411 -1.418 -2.862 -1.861 H24 P4A 32 P4A H25 H25 H 0 1 N N N -26.888 9.661 14.002 -0.466 -0.598 -1.769 H25 P4A 33 P4A HO29 HO29 H 0 0 N N N -27.558 9.652 18.484 -4.125 -3.829 -1.021 HO29 P4A 34 P4A HO30 HO30 H 0 0 N N N -28.545 14.422 15.864 -4.081 1.158 1.140 HO30 P4A 35 P4A H34 H34 H 0 1 N N N -21.887 6.713 13.771 4.686 -2.119 1.984 H34 P4A 36 P4A H34A H34A H 0 0 N N N -20.991 8.034 14.595 3.647 -3.339 1.208 H34A P4A 37 P4A H34B H34B H 0 0 N N N -22.782 8.101 14.477 5.410 -3.395 0.976 H34B P4A 38 # # 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 P4A N1 N2 SING Y N 1 P4A N1 C5 SING Y N 2 P4A N2 C3 DOUB Y N 3 P4A C3 C4 SING Y N 4 P4A C3 C6 SING Y N 5 P4A C4 C5 DOUB Y N 6 P4A C4 C7 SING Y N 7 P4A C5 C8 SING N N 8 P4A C6 C21 DOUB Y N 9 P4A C6 C25 SING Y N 10 P4A C7 C12 DOUB Y N 11 P4A C7 C16 SING Y N 12 P4A C12 C13 SING Y N 13 P4A C13 C14 DOUB Y N 14 P4A C14 C15 SING Y N 15 P4A C14 O33 SING N N 16 P4A C15 C16 DOUB Y N 17 P4A C21 C22 SING Y N 18 P4A C21 O30 SING N N 19 P4A C22 C23 DOUB Y N 20 P4A C23 C24 SING Y N 21 P4A C23 O29 SING N N 22 P4A C24 C25 DOUB Y N 23 P4A O33 C34 SING N N 24 P4A N1 HN1 SING N N 25 P4A C8 H8 SING N N 26 P4A C8 H8A SING N N 27 P4A C8 H8B SING N N 28 P4A C12 H12 SING N N 29 P4A C13 H13 SING N N 30 P4A C15 H15 SING N N 31 P4A C16 H16 SING N N 32 P4A C22 H22 SING N N 33 P4A C24 H24 SING N N 34 P4A C25 H25 SING N N 35 P4A O29 HO29 SING N N 36 P4A O30 HO30 SING N N 37 P4A C34 H34 SING N N 38 P4A C34 H34A SING N N 39 P4A C34 H34B SING N N 40 # # 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 P4A SMILES ACDLabs 10.04 "Oc3ccc(c2nnc(c2c1ccc(OC)cc1)C)c(O)c3" P4A SMILES_CANONICAL CACTVS 3.341 "COc1ccc(cc1)c2c(C)[nH]nc2c3ccc(O)cc3O" P4A SMILES CACTVS 3.341 "COc1ccc(cc1)c2c(C)[nH]nc2c3ccc(O)cc3O" P4A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(n[nH]1)c2ccc(cc2O)O)c3ccc(cc3)OC" P4A SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(n[nH]1)c2ccc(cc2O)O)c3ccc(cc3)OC" P4A InChI InChI 1.03 "InChI=1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)" P4A InChIKey InChI 1.03 GSBFARPNIZUMHA-UHFFFAOYSA-N # # 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 P4A "SYSTEMATIC NAME" ACDLabs 10.04 "4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol" P4A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-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 P4A "Create component" 2007-12-05 PDBJ P4A "Modify aromatic_flag" 2011-06-04 RCSB P4A "Modify descriptor" 2011-06-04 RCSB P4A "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id P4A _pdbx_chem_comp_synonyms.name "3-(2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-5-methyl-1h-pyrazole" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##