data_PZB # _chem_comp.id PZB _chem_comp.name "4-(4-phenoxy-1H-pyrazol-3-yl)benzene-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-23 _chem_comp.pdbx_modified_date 2012-08-31 _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 268.267 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PZB _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 4G48 _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 PZB CAF CAF C 0 1 Y N N -9.866 -18.379 -1.228 -3.313 -1.154 1.096 CAF PZB 1 PZB CAD CAD C 0 1 Y N N -9.158 -19.042 -0.231 -4.681 -1.318 1.005 CAD PZB 2 PZB CAC CAC C 0 1 Y N N -8.884 -20.399 -0.350 -5.343 -0.984 -0.163 CAC PZB 3 PZB CAE CAE C 0 1 Y N N -9.314 -21.097 -1.464 -4.637 -0.485 -1.242 CAE PZB 4 PZB CAG CAG C 0 1 Y N N -10.019 -20.438 -2.460 -3.269 -0.319 -1.156 CAG PZB 5 PZB CAQ CAQ C 0 1 Y N N -10.271 -19.079 -2.350 -2.603 -0.648 0.016 CAQ PZB 6 PZB OAN OAN O 0 1 N N N -10.975 -18.442 -3.319 -1.257 -0.485 0.103 OAN PZB 7 PZB CAR CAR C 0 1 Y N N -10.726 -17.103 -3.434 -0.766 0.785 0.115 CAR PZB 8 PZB CAJ CAJ C 0 1 Y N N -9.585 -16.416 -3.377 -1.499 1.923 0.160 CAJ PZB 9 PZB NAM NAM N 0 1 Y N N -9.901 -15.116 -3.546 -0.636 2.974 0.157 NAM PZB 10 PZB NAL NAL N 0 1 Y N N -11.122 -14.989 -3.726 0.668 2.465 0.108 NAL PZB 11 PZB CAT CAT C 0 1 Y N N -11.719 -16.185 -3.638 0.597 1.150 0.089 CAT PZB 12 PZB CAS CAS C 0 1 Y N N -13.055 -16.545 -3.793 1.748 0.216 0.038 CAS PZB 13 PZB CAI CAI C 0 1 Y N N -13.456 -17.878 -3.938 1.531 -1.159 0.023 CAI PZB 14 PZB CAH CAH C 0 1 Y N N -14.811 -18.174 -4.142 2.603 -2.026 -0.025 CAH PZB 15 PZB CAO CAO C 0 1 Y N N -15.739 -17.136 -4.205 3.900 -1.531 -0.058 CAO PZB 16 PZB OAA OAA O 0 1 N N N -17.063 -17.367 -4.405 4.952 -2.389 -0.105 OAA PZB 17 PZB CAK CAK C 0 1 Y N N -15.323 -15.824 -4.066 4.125 -0.162 -0.043 CAK PZB 18 PZB CAP CAP C 0 1 Y N N -13.987 -15.528 -3.894 3.054 0.715 -0.001 CAP PZB 19 PZB OAB OAB O 0 1 N N N -13.595 -14.233 -3.756 3.272 2.056 0.013 OAB PZB 20 PZB H1 H1 H 0 1 N N N -10.097 -17.329 -1.127 -2.797 -1.415 2.008 H1 PZB 21 PZB H2 H2 H 0 1 N N N -8.820 -18.500 0.640 -5.235 -1.708 1.846 H2 PZB 22 PZB H3 H3 H 0 1 N N N -8.335 -20.909 0.428 -6.413 -1.114 -0.232 H3 PZB 23 PZB H4 H4 H 0 1 N N N -9.101 -22.152 -1.558 -5.156 -0.226 -2.153 H4 PZB 24 PZB H5 H5 H 0 1 N N N -10.372 -20.984 -3.322 -2.718 0.075 -1.998 H5 PZB 25 PZB H6 H6 H 0 1 N N N -8.596 -16.823 -3.225 -2.577 1.985 0.193 H6 PZB 26 PZB H7 H7 H 0 1 N N N -9.245 -14.362 -3.529 -0.881 3.912 0.183 H7 PZB 27 PZB H8 H8 H 0 1 N N N -12.727 -18.673 -3.893 0.524 -1.548 0.049 H8 PZB 28 PZB H9 H9 H 0 1 N N N -15.134 -19.199 -4.250 2.434 -3.093 -0.037 H9 PZB 29 PZB H10 H10 H 0 1 N N N -17.531 -16.540 -4.417 5.229 -2.624 -1.002 H10 PZB 30 PZB H11 H11 H 0 1 N N N -16.050 -15.026 -4.092 5.135 0.220 -0.069 H11 PZB 31 PZB H12 H12 H 0 1 N N N -12.652 -14.197 -3.647 3.312 2.457 -0.866 H12 PZB 32 # 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 PZB OAA CAO SING N N 1 PZB CAO CAH DOUB Y N 2 PZB CAO CAK SING Y N 3 PZB CAH CAI SING Y N 4 PZB CAK CAP DOUB Y N 5 PZB CAI CAS DOUB Y N 6 PZB CAP CAS SING Y N 7 PZB CAP OAB SING N N 8 PZB CAS CAT SING N N 9 PZB NAL CAT DOUB Y N 10 PZB NAL NAM SING Y N 11 PZB CAT CAR SING Y N 12 PZB NAM CAJ SING Y N 13 PZB CAR CAJ DOUB Y N 14 PZB CAR OAN SING N N 15 PZB OAN CAQ SING N N 16 PZB CAG CAQ DOUB Y N 17 PZB CAG CAE SING Y N 18 PZB CAQ CAF SING Y N 19 PZB CAE CAC DOUB Y N 20 PZB CAF CAD DOUB Y N 21 PZB CAC CAD SING Y N 22 PZB CAF H1 SING N N 23 PZB CAD H2 SING N N 24 PZB CAC H3 SING N N 25 PZB CAE H4 SING N N 26 PZB CAG H5 SING N N 27 PZB CAJ H6 SING N N 28 PZB NAM H7 SING N N 29 PZB CAI H8 SING N N 30 PZB CAH H9 SING N N 31 PZB OAA H10 SING N N 32 PZB CAK H11 SING N N 33 PZB OAB H12 SING N N 34 # 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 PZB SMILES ACDLabs 12.01 "Oc3cc(O)c(c2nncc2Oc1ccccc1)cc3" PZB InChI InChI 1.03 "InChI=1S/C15H12N2O3/c18-10-6-7-12(13(19)8-10)15-14(9-16-17-15)20-11-4-2-1-3-5-11/h1-9,18-19H,(H,16,17)" PZB InChIKey InChI 1.03 WUNNLMRNOJZGQB-UHFFFAOYSA-N PZB SMILES_CANONICAL CACTVS 3.370 "Oc1ccc(c(O)c1)c2n[nH]cc2Oc3ccccc3" PZB SMILES CACTVS 3.370 "Oc1ccc(c(O)c1)c2n[nH]cc2Oc3ccccc3" PZB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Oc2c[nH]nc2c3ccc(cc3O)O" PZB SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Oc2c[nH]nc2c3ccc(cc3O)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 PZB "SYSTEMATIC NAME" ACDLabs 12.01 "4-(4-phenoxy-1H-pyrazol-3-yl)benzene-1,3-diol" PZB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(4-phenoxy-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 PZB "Create component" 2012-07-23 PDBJ PZB "Initial release" 2012-08-31 RCSB #