data_1CQ # _chem_comp.id 1CQ _chem_comp.name "4,4'-{3-[(4-hydroxyphenyl)amino]-1H-pyrazole-4,5-diyl}diphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-30 _chem_comp.pdbx_modified_date 2013-06-28 _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 359.378 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1CQ _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 4KTL _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 1CQ CAO CAO C 0 1 Y N N -10.896 18.240 1.855 0.733 -2.157 0.998 CAO 1CQ 1 1CQ CAP CAP C 0 1 Y N N -10.553 19.429 1.129 1.321 -3.399 0.882 CAP 1CQ 2 1CQ CAQ CAQ C 0 1 Y N N -9.746 20.345 1.634 2.044 -3.723 -0.258 CAQ 1CQ 3 1CQ OAY OAY O 0 1 N N N -9.406 21.398 0.854 2.622 -4.948 -0.370 OAY 1CQ 4 1CQ CAR CAR C 0 1 Y N N -9.195 20.060 2.895 2.177 -2.798 -1.285 CAR 1CQ 5 1CQ CAS CAS C 0 1 Y N N -9.507 18.852 3.611 1.591 -1.554 -1.175 CAS 1CQ 6 1CQ CAF CAF C 0 1 Y N N -10.400 17.903 3.082 0.865 -1.226 -0.031 CAF 1CQ 7 1CQ CAB CAB C 0 1 Y N N -10.738 16.706 3.713 0.230 0.108 0.088 CAB 1CQ 8 1CQ CAC CAC C 0 1 Y N N -11.952 16.103 3.893 0.887 1.329 0.164 CAC 1CQ 9 1CQ CAG CAG C 0 1 Y N N -13.302 16.453 3.827 2.348 1.542 0.142 CAG 1CQ 10 1CQ CAT CAT C 0 1 Y N N -14.295 15.444 3.744 3.186 0.731 0.910 CAT 1CQ 11 1CQ CAU CAU C 0 1 Y N N -15.662 15.705 3.852 4.549 0.933 0.887 CAU 1CQ 12 1CQ CAV CAV C 0 1 Y N N -16.079 17.029 4.158 5.090 1.942 0.100 CAV 1CQ 13 1CQ OAZ OAZ O 0 1 N N N -17.443 17.245 4.376 6.434 2.138 0.080 OAZ 1CQ 14 1CQ CAW CAW C 0 1 Y N N -15.076 18.044 4.288 4.260 2.750 -0.666 CAW 1CQ 15 1CQ CAX CAX C 0 1 Y N N -13.711 17.757 4.159 2.897 2.551 -0.652 CAX 1CQ 16 1CQ NAD NAD N 0 1 Y N N -11.658 14.923 4.603 -0.071 2.294 0.264 NAD 1CQ 17 1CQ NAE NAE N 0 1 Y N N -10.356 14.667 4.681 -1.324 1.670 0.249 NAE 1CQ 18 1CQ CAA CAA C 0 1 Y N N -9.782 15.791 4.155 -1.155 0.375 0.139 CAA 1CQ 19 1CQ NAH NAH N 0 1 N N N -8.431 15.891 4.235 -2.175 -0.581 0.085 NAH 1CQ 20 1CQ CAI CAI C 0 1 Y N N -7.649 15.836 3.192 -3.513 -0.175 0.030 CAI 1CQ 21 1CQ CAJ CAJ C 0 1 Y N N -8.135 15.762 1.883 -3.847 1.036 -0.562 CAJ 1CQ 22 1CQ CAK CAK C 0 1 Y N N -7.211 15.746 0.811 -5.169 1.433 -0.621 CAK 1CQ 23 1CQ CAL CAL C 0 1 Y N N -5.810 15.766 1.051 -6.161 0.623 -0.089 CAL 1CQ 24 1CQ OBA OBA O 0 1 N N N -4.877 15.732 0.023 -7.462 1.015 -0.147 OBA 1CQ 25 1CQ CAM CAM C 0 1 Y N N -5.354 15.818 2.371 -5.828 -0.586 0.502 CAM 1CQ 26 1CQ CAN CAN C 0 1 Y N N -6.273 15.844 3.424 -4.507 -0.985 0.563 CAN 1CQ 27 1CQ H1 H1 H 0 1 N N N -11.599 17.560 1.397 0.167 -1.908 1.883 H1 1CQ 28 1CQ H2 H2 H 0 1 N N N -10.966 19.579 0.142 1.218 -4.121 1.679 H2 1CQ 29 1CQ H3 H3 H 0 1 N N N -8.826 21.976 1.336 2.054 -5.615 -0.779 H3 1CQ 30 1CQ H4 H4 H 0 1 N N N -8.515 20.771 3.341 2.740 -3.053 -2.171 H4 1CQ 31 1CQ H5 H5 H 0 1 N N N -9.048 18.671 4.571 1.695 -0.835 -1.975 H5 1CQ 32 1CQ H6 H6 H 0 1 N N N -13.978 14.423 3.590 2.766 -0.053 1.523 H6 1CQ 33 1CQ H7 H7 H 0 1 N N N -16.387 14.918 3.706 5.198 0.307 1.481 H7 1CQ 34 1CQ H8 H8 H 0 1 N N N -17.592 18.163 4.570 6.896 1.629 -0.601 H8 1CQ 35 1CQ H9 H9 H 0 1 N N N -15.381 19.060 4.491 4.685 3.533 -1.277 H9 1CQ 36 1CQ H10 H10 H 0 1 N N N -12.976 18.533 4.314 2.253 3.177 -1.252 H10 1CQ 37 1CQ H11 H11 H 0 1 N N N -12.359 14.336 5.008 0.088 3.248 0.332 H11 1CQ 38 1CQ H12 H12 H 0 1 N N N -8.015 16.013 5.136 -1.954 -1.526 0.086 H12 1CQ 39 1CQ H13 H13 H 0 1 N N N -9.197 15.718 1.693 -3.075 1.666 -0.976 H13 1CQ 40 1CQ H14 H14 H 0 1 N N N -7.576 15.718 -0.205 -5.429 2.375 -1.082 H14 1CQ 41 1CQ H15 H15 H 0 1 N N N -4.001 15.753 0.389 -7.926 0.723 -0.944 H15 1CQ 42 1CQ H16 H16 H 0 1 N N N -4.294 15.838 2.577 -6.602 -1.216 0.916 H16 1CQ 43 1CQ H17 H17 H 0 1 N N N -5.910 15.871 4.441 -4.248 -1.929 1.020 H17 1CQ 44 # 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 1CQ OBA CAL SING N N 1 1CQ CAK CAL DOUB Y N 2 1CQ CAK CAJ SING Y N 3 1CQ OAY CAQ SING N N 4 1CQ CAL CAM SING Y N 5 1CQ CAP CAQ DOUB Y N 6 1CQ CAP CAO SING Y N 7 1CQ CAQ CAR SING Y N 8 1CQ CAO CAF DOUB Y N 9 1CQ CAJ CAI DOUB Y N 10 1CQ CAM CAN DOUB Y N 11 1CQ CAR CAS DOUB Y N 12 1CQ CAF CAS SING Y N 13 1CQ CAF CAB SING N N 14 1CQ CAI CAN SING Y N 15 1CQ CAI NAH SING N N 16 1CQ CAB CAC DOUB Y N 17 1CQ CAB CAA SING Y N 18 1CQ CAT CAG DOUB Y N 19 1CQ CAT CAU SING Y N 20 1CQ CAG CAC SING N N 21 1CQ CAG CAX SING Y N 22 1CQ CAU CAV DOUB Y N 23 1CQ CAC NAD SING Y N 24 1CQ CAA NAH SING N N 25 1CQ CAA NAE DOUB Y N 26 1CQ CAV CAW SING Y N 27 1CQ CAV OAZ SING N N 28 1CQ CAX CAW DOUB Y N 29 1CQ NAD NAE SING Y N 30 1CQ CAO H1 SING N N 31 1CQ CAP H2 SING N N 32 1CQ OAY H3 SING N N 33 1CQ CAR H4 SING N N 34 1CQ CAS H5 SING N N 35 1CQ CAT H6 SING N N 36 1CQ CAU H7 SING N N 37 1CQ OAZ H8 SING N N 38 1CQ CAW H9 SING N N 39 1CQ CAX H10 SING N N 40 1CQ NAD H11 SING N N 41 1CQ NAH H12 SING N N 42 1CQ CAJ H13 SING N N 43 1CQ CAK H14 SING N N 44 1CQ OBA H15 SING N N 45 1CQ CAM H16 SING N N 46 1CQ CAN H17 SING N N 47 # 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 1CQ SMILES ACDLabs 12.01 "Oc4ccc(c1c(c(nn1)Nc2ccc(O)cc2)c3ccc(O)cc3)cc4" 1CQ InChI InChI 1.03 "InChI=1S/C21H17N3O3/c25-16-7-1-13(2-8-16)19-20(14-3-9-17(26)10-4-14)23-24-21(19)22-15-5-11-18(27)12-6-15/h1-12,25-27H,(H2,22,23,24)" 1CQ InChIKey InChI 1.03 VIJBEUTVNBPGIU-UHFFFAOYSA-N 1CQ SMILES_CANONICAL CACTVS 3.370 "Oc1ccc(Nc2n[nH]c(c3ccc(O)cc3)c2c4ccc(O)cc4)cc1" 1CQ SMILES CACTVS 3.370 "Oc1ccc(Nc2n[nH]c(c3ccc(O)cc3)c2c4ccc(O)cc4)cc1" 1CQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2c([nH]nc2Nc3ccc(cc3)O)c4ccc(cc4)O)O" 1CQ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2c([nH]nc2Nc3ccc(cc3)O)c4ccc(cc4)O)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 1CQ "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-{3-[(4-hydroxyphenyl)amino]-1H-pyrazole-4,5-diyl}diphenol" 1CQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)amino]-1H-pyrazol-4-yl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1CQ "Create component" 2013-05-30 RCSB 1CQ "Initial release" 2013-07-03 RCSB #