data_H0K # _chem_comp.id H0K _chem_comp.name "4'-[7-(hydroxymethyl)-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]biphenyl-4-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H18 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-05 _chem_comp.pdbx_modified_date 2012-08-17 _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 354.401 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H0K _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 4FTL _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 H0K O2 O2 O 0 1 N N N 7.363 -4.500 14.846 -8.872 -1.015 0.278 O2 H0K 1 H0K C19 C19 C 0 1 Y N N 8.575 -4.410 14.222 -7.550 -0.709 0.200 C19 H0K 2 H0K C18 C18 C 0 1 Y N N 9.366 -5.527 13.978 -6.697 -1.511 -0.546 C18 H0K 3 H0K C17 C17 C 0 1 Y N N 10.580 -5.386 13.326 -5.355 -1.203 -0.628 C17 H0K 4 H0K C20 C20 C 0 1 Y N N 9.030 -3.157 13.854 -7.057 0.408 0.861 C20 H0K 5 H0K C21 C21 C 0 1 Y N N 10.244 -3.027 13.207 -5.716 0.721 0.782 C21 H0K 6 H0K C16 C16 C 0 1 Y N N 11.025 -4.140 12.880 -4.856 -0.085 0.039 C16 H0K 7 H0K C13 C13 C 0 1 Y N N 12.278 -3.987 12.071 -3.414 0.248 -0.047 C13 H0K 8 H0K C12 C12 C 0 1 Y N N 13.250 -4.990 12.005 -2.554 -0.560 -0.790 C12 H0K 9 H0K C11 C11 C 0 1 Y N N 14.375 -4.853 11.206 -1.215 -0.251 -0.871 C11 H0K 10 H0K C14 C14 C 0 1 Y N N 12.458 -2.877 11.250 -2.918 1.374 0.612 C14 H0K 11 H0K C15 C15 C 0 1 Y N N 13.579 -2.733 10.460 -1.579 1.684 0.532 C15 H0K 12 H0K C10 C10 C 0 1 Y N N 14.567 -3.707 10.439 -0.717 0.872 -0.207 C10 H0K 13 H0K C9 C9 C 0 1 Y N N 15.866 -3.439 9.783 0.721 1.205 -0.293 C9 H0K 14 H0K C7 C7 C 0 1 Y N N 17.087 -4.070 9.890 1.760 0.334 -0.157 C7 H0K 15 H0K C6 C6 C 0 1 N N N 17.859 -5.154 10.546 2.130 -1.107 0.094 C6 H0K 16 H0K N2 N2 N 0 1 Y N N 16.030 -2.418 8.911 1.251 2.440 -0.529 N2 H0K 17 H0K N1 N1 N 0 1 Y N N 17.301 -2.322 8.428 2.646 2.317 -0.537 N1 H0K 18 H0K C8 C8 C 0 1 Y N N 17.961 -3.321 9.019 2.956 1.054 -0.307 C8 H0K 19 H0K C22 C22 C 0 1 Y N N 19.287 -3.890 9.131 4.107 0.127 -0.159 C22 H0K 20 H0K C5 C5 C 0 1 Y N N 19.260 -4.926 10.057 3.638 -1.162 0.076 C5 H0K 21 H0K C4 C4 C 0 1 Y N N 20.437 -5.603 10.362 4.526 -2.203 0.249 C4 H0K 22 H0K C3 C3 C 0 1 Y N N 21.620 -5.262 9.729 5.888 -1.970 0.189 C3 H0K 23 H0K C23 C23 C 0 1 Y N N 20.480 -3.562 8.486 5.483 0.353 -0.231 C23 H0K 24 H0K C2 C2 C 0 1 Y N N 21.658 -4.248 8.773 6.363 -0.692 -0.044 C2 H0K 25 H0K C1 C1 C 0 1 N N N 22.932 -3.915 8.043 7.848 -0.446 -0.123 C1 H0K 26 H0K O1 O1 O 0 1 N N N 23.707 -5.062 7.738 8.344 -0.109 1.175 O1 H0K 27 H0K H15 H15 H 0 1 N N N 7.174 -5.410 15.042 -9.097 -1.599 1.015 H15 H0K 28 H0K H14 H14 H 0 1 N N N 9.034 -6.504 14.297 -7.084 -2.377 -1.062 H14 H0K 29 H0K H13 H13 H 0 1 N N N 11.195 -6.258 13.159 -4.692 -1.828 -1.208 H13 H0K 30 H0K H16 H16 H 0 1 N N N 8.437 -2.281 14.072 -7.724 1.033 1.436 H16 H0K 31 H0K H17 H17 H 0 1 N N N 10.599 -2.041 12.947 -5.333 1.591 1.296 H17 H0K 32 H0K H10 H10 H 0 1 N N N 13.122 -5.890 12.588 -2.939 -1.429 -1.304 H10 H0K 33 H0K H9 H9 H 0 1 N N N 15.110 -5.644 11.178 -0.549 -0.877 -1.446 H9 H0K 34 H0K H11 H11 H 0 1 N N N 11.700 -2.108 11.231 -3.585 2.002 1.184 H11 H0K 35 H0K H12 H12 H 0 1 N N N 13.690 -1.849 9.849 -1.195 2.556 1.042 H12 H0K 36 H0K H7 H7 H 0 1 N N N 17.805 -5.069 11.641 1.754 -1.426 1.066 H7 H0K 37 H0K H8 H8 H 0 1 N N N 17.490 -6.143 10.237 1.721 -1.741 -0.692 H8 H0K 38 H0K H1 H1 H 0 1 N N N 15.293 -1.796 8.647 0.750 3.259 -0.668 H1 H0K 39 H0K H6 H6 H 0 1 N N N 20.427 -6.397 11.095 4.157 -3.202 0.431 H6 H0K 40 H0K H5 H5 H 0 1 N N N 22.528 -5.790 9.980 6.582 -2.787 0.324 H5 H0K 41 H0K H18 H18 H 0 1 N N N 20.490 -2.767 7.755 5.857 1.349 -0.414 H18 H0K 42 H0K H3 H3 H 0 1 N N N 23.533 -3.243 8.673 8.347 -1.346 -0.480 H3 H0K 43 H0K H4 H4 H 0 1 N N N 22.675 -3.404 7.103 8.044 0.376 -0.811 H4 H0K 44 H0K H2 H2 H 0 1 N N N 24.496 -4.799 7.280 9.295 0.063 1.200 H2 H0K 45 # 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 H0K O1 C1 SING N N 1 H0K C1 C2 SING N N 2 H0K N1 N2 SING Y N 3 H0K N1 C8 DOUB Y N 4 H0K C23 C2 DOUB Y N 5 H0K C23 C22 SING Y N 6 H0K C2 C3 SING Y N 7 H0K N2 C9 SING Y N 8 H0K C8 C22 SING N N 9 H0K C8 C7 SING Y N 10 H0K C22 C5 DOUB Y N 11 H0K C3 C4 DOUB Y N 12 H0K C9 C7 DOUB Y N 13 H0K C9 C10 SING N N 14 H0K C7 C6 SING N N 15 H0K C5 C4 SING Y N 16 H0K C5 C6 SING N N 17 H0K C10 C15 DOUB Y N 18 H0K C10 C11 SING Y N 19 H0K C15 C14 SING Y N 20 H0K C11 C12 DOUB Y N 21 H0K C14 C13 DOUB Y N 22 H0K C12 C13 SING Y N 23 H0K C13 C16 SING N N 24 H0K C16 C21 DOUB Y N 25 H0K C16 C17 SING Y N 26 H0K C21 C20 SING Y N 27 H0K C17 C18 DOUB Y N 28 H0K C20 C19 DOUB Y N 29 H0K C18 C19 SING Y N 30 H0K C19 O2 SING N N 31 H0K O2 H15 SING N N 32 H0K C18 H14 SING N N 33 H0K C17 H13 SING N N 34 H0K C20 H16 SING N N 35 H0K C21 H17 SING N N 36 H0K C12 H10 SING N N 37 H0K C11 H9 SING N N 38 H0K C14 H11 SING N N 39 H0K C15 H12 SING N N 40 H0K C6 H7 SING N N 41 H0K C6 H8 SING N N 42 H0K N2 H1 SING N N 43 H0K C4 H6 SING N N 44 H0K C3 H5 SING N N 45 H0K C23 H18 SING N N 46 H0K C1 H3 SING N N 47 H0K C1 H4 SING N N 48 H0K O1 H2 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 H0K SMILES ACDLabs 12.01 "Oc1ccc(cc1)c2ccc(cc2)c3c5c(nn3)c4cc(ccc4C5)CO" H0K InChI InChI 1.03 "InChI=1S/C23H18N2O2/c26-13-14-1-2-18-12-21-22(24-25-23(21)20(18)11-14)17-5-3-15(4-6-17)16-7-9-19(27)10-8-16/h1-11,26-27H,12-13H2,(H,24,25)" H0K InChIKey InChI 1.03 BERKODPQGRAHDD-UHFFFAOYSA-N H0K SMILES_CANONICAL CACTVS 3.370 "OCc1ccc2Cc3c([nH]nc3c2c1)c4ccc(cc4)c5ccc(O)cc5" H0K SMILES CACTVS 3.370 "OCc1ccc2Cc3c([nH]nc3c2c1)c4ccc(cc4)c5ccc(O)cc5" H0K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2ccc(cc2)O)c3c4c(n[nH]3)-c5cc(ccc5C4)CO" H0K SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2ccc(cc2)O)c3c4c(n[nH]3)-c5cc(ccc5C4)CO" # 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 H0K "SYSTEMATIC NAME" ACDLabs 12.01 "4'-[7-(hydroxymethyl)-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]biphenyl-4-ol" H0K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[4-[7-(hydroxymethyl)-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]phenyl]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 H0K "Create component" 2012-07-05 RCSB #