data_HK3 # _chem_comp.id HK3 _chem_comp.name "4'-(6,7-dimethoxyindeno[1,2-c]pyrazol-3-yl)biphenyl-4-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H18 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-02 _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 382.411 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HK3 _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 4FSQ _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 HK3 O1 O1 O 0 1 N N N 6.768 -4.549 14.653 -9.325 1.312 -0.018 O1 HK3 1 HK3 C1 C1 C 0 1 Y N N 8.033 -4.390 14.175 -8.021 0.932 -0.014 C1 HK3 2 HK3 C6 C6 C 0 1 Y N N 8.516 -3.118 13.915 -7.692 -0.418 -0.012 C6 HK3 3 HK3 C5 C5 C 0 1 Y N N 9.774 -2.958 13.363 -6.370 -0.808 -0.009 C5 HK3 4 HK3 C4 C4 C 0 1 Y N N 10.594 -4.056 13.074 -5.361 0.156 -0.008 C4 HK3 5 HK3 C3 C3 C 0 1 Y N N 10.105 -5.323 13.399 -5.694 1.511 -0.010 C3 HK3 6 HK3 C2 C2 C 0 1 Y N N 8.834 -5.495 13.923 -7.018 1.893 -0.019 C2 HK3 7 HK3 C7 C7 C 0 1 Y N N 11.796 -3.901 12.210 -3.939 -0.259 -0.004 C7 HK3 8 HK3 C12 C12 C 0 1 Y N N 12.717 -4.934 12.051 -2.931 0.707 -0.003 C12 HK3 9 HK3 C11 C11 C 0 1 Y N N 13.850 -4.771 11.272 -1.619 0.327 0.001 C11 HK3 10 HK3 C10 C10 C 0 1 Y N N 14.073 -3.580 10.586 -1.286 -1.033 0.004 C10 HK3 11 HK3 C9 C9 C 0 1 Y N N 13.109 -2.584 10.661 -2.298 -2.000 0.004 C9 HK3 12 HK3 C8 C8 C 0 1 Y N N 11.998 -2.740 11.466 -3.608 -1.616 0.005 C8 HK3 13 HK3 C13 C13 C 0 1 N N N 15.377 -3.306 9.952 0.129 -1.445 0.003 C13 HK3 14 HK3 C15 C15 C 0 1 N N N 16.580 -3.975 10.026 1.311 -0.573 0.003 C15 HK3 15 HK3 C16 C16 C 0 1 N N N 17.326 -5.100 10.621 1.808 0.724 0.005 C16 HK3 16 HK3 C17 C17 C 0 1 N N N 18.747 -4.826 10.217 3.221 0.695 0.003 C17 HK3 17 HK3 C24 C24 C 0 1 N N N 18.789 -3.743 9.345 3.635 -0.660 0.001 C24 HK3 18 HK3 C14 C14 C 0 1 N N N 17.477 -3.181 9.217 2.404 -1.484 0.001 C14 HK3 19 HK3 N2 N2 N 0 1 N N N 16.845 -2.131 8.687 1.890 -2.695 -0.000 N2 HK3 20 HK3 N1 N1 N 0 1 N N N 15.565 -2.232 9.155 0.608 -2.689 0.006 N1 HK3 21 HK3 C23 C23 C 0 1 N N N 19.982 -3.362 8.732 4.982 -0.970 -0.001 C23 HK3 22 HK3 C21 C21 C 0 1 N N N 21.136 -4.095 8.978 5.932 0.051 -0.001 C21 HK3 23 HK3 O3 O3 O 0 1 N N N 22.350 -3.860 8.385 7.253 -0.257 -0.003 O3 HK3 24 HK3 C22 C22 C 0 1 N N N 22.502 -2.677 7.591 7.596 -1.644 -0.005 C22 HK3 25 HK3 C19 C19 C 0 1 N N N 21.097 -5.195 9.872 5.530 1.387 0.001 C19 HK3 26 HK3 C18 C18 C 0 1 N N N 19.909 -5.530 10.504 4.188 1.713 0.004 C18 HK3 27 HK3 O2 O2 O 0 1 N N N 22.264 -5.907 9.982 6.466 2.374 0.000 O2 HK3 28 HK3 C20 C20 C 0 1 N N N 22.245 -7.122 10.739 5.988 3.721 0.002 C20 HK3 29 HK3 H1 H1 H 0 1 N N N 6.590 -5.474 14.778 -9.704 1.423 0.865 H1 HK3 30 HK3 H2 H2 H 0 1 N N N 7.911 -2.253 14.143 -8.474 -1.163 -0.012 H2 HK3 31 HK3 H3 H3 H 0 1 N N N 10.133 -1.962 13.150 -6.116 -1.857 -0.006 H3 HK3 32 HK3 H4 H4 H 0 1 N N N 10.731 -6.188 13.238 -4.915 2.259 -0.010 H4 HK3 33 HK3 H5 H5 H 0 1 N N N 8.467 -6.488 14.135 -7.277 2.942 -0.021 H5 HK3 34 HK3 H6 H6 H 0 1 N N N 12.544 -5.879 12.544 -3.188 1.756 -0.006 H6 HK3 35 HK3 H7 H7 H 0 1 N N N 14.567 -5.575 11.196 -0.839 1.074 0.001 H7 HK3 36 HK3 H8 H8 H 0 1 N N N 13.229 -1.679 10.084 -2.042 -3.049 0.006 H8 HK3 37 HK3 H9 H9 H 0 1 N N N 11.269 -1.945 11.520 -4.389 -2.362 0.005 H9 HK3 38 HK3 H10 H10 H 0 1 N N N 16.943 -5.923 11.206 1.204 1.620 0.006 H10 HK3 39 HK3 H11 H11 H 0 1 N N N 20.009 -2.507 8.073 5.298 -2.002 -0.003 H11 HK3 40 HK3 H222 H222 H 0 0 N N N 23.525 -2.634 7.188 7.183 -2.119 -0.896 H222 HK3 41 HK3 H223 H223 H 0 0 N N N 21.781 -2.698 6.760 8.681 -1.750 -0.007 H223 HK3 42 HK3 H221 H221 H 0 0 N N N 22.316 -1.790 8.215 7.186 -2.121 0.884 H221 HK3 43 HK3 H12 H12 H 0 1 N N N 19.888 -6.339 11.220 3.883 2.749 0.006 H12 HK3 44 HK3 H203 H203 H 0 0 N N N 23.248 -7.573 10.734 6.835 4.407 0.002 H203 HK3 45 HK3 H201 H201 H 0 0 N N N 21.946 -6.904 11.775 5.381 3.892 -0.887 H201 HK3 46 HK3 H202 H202 H 0 0 N N N 21.526 -7.823 10.290 5.384 3.891 0.893 H202 HK3 47 # 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 HK3 C22 O3 SING N N 1 HK3 O3 C21 SING N N 2 HK3 N2 N1 DOUB N N 3 HK3 N2 C14 SING N N 4 HK3 C23 C21 DOUB N N 5 HK3 C23 C24 SING N N 6 HK3 C21 C19 SING N N 7 HK3 N1 C13 SING N N 8 HK3 C14 C24 DOUB N N 9 HK3 C14 C15 SING N N 10 HK3 C24 C17 SING N N 11 HK3 C19 O2 SING N N 12 HK3 C19 C18 DOUB N N 13 HK3 C13 C15 DOUB N N 14 HK3 C13 C10 SING N N 15 HK3 O2 C20 SING N N 16 HK3 C15 C16 SING N N 17 HK3 C17 C18 SING N N 18 HK3 C17 C16 DOUB N N 19 HK3 C10 C9 DOUB Y N 20 HK3 C10 C11 SING Y N 21 HK3 C9 C8 SING Y N 22 HK3 C11 C12 DOUB Y N 23 HK3 C8 C7 DOUB Y N 24 HK3 C12 C7 SING Y N 25 HK3 C7 C4 SING N N 26 HK3 C4 C5 DOUB Y N 27 HK3 C4 C3 SING Y N 28 HK3 C5 C6 SING Y N 29 HK3 C3 C2 DOUB Y N 30 HK3 C6 C1 DOUB Y N 31 HK3 C2 C1 SING Y N 32 HK3 C1 O1 SING N N 33 HK3 O1 H1 SING N N 34 HK3 C6 H2 SING N N 35 HK3 C5 H3 SING N N 36 HK3 C3 H4 SING N N 37 HK3 C2 H5 SING N N 38 HK3 C12 H6 SING N N 39 HK3 C11 H7 SING N N 40 HK3 C9 H8 SING N N 41 HK3 C8 H9 SING N N 42 HK3 C16 H10 SING N N 43 HK3 C23 H11 SING N N 44 HK3 C22 H222 SING N N 45 HK3 C22 H223 SING N N 46 HK3 C22 H221 SING N N 47 HK3 C18 H12 SING N N 48 HK3 C20 H203 SING N N 49 HK3 C20 H201 SING N N 50 HK3 C20 H202 SING N N 51 # 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 HK3 SMILES ACDLabs 12.01 "Oc1ccc(cc1)c5ccc(C=3N=NC4=C2C(C=C(OC)C(OC)=C2)=CC=34)cc5" HK3 InChI InChI 1.03 "InChI=1S/C24H18N2O3/c1-28-21-12-17-11-20-23(25-26-24(20)19(17)13-22(21)29-2)16-5-3-14(4-6-16)15-7-9-18(27)10-8-15/h3-13,27H,1-2H3" HK3 InChIKey InChI 1.03 XYLHIQKMKPVWAM-UHFFFAOYSA-N HK3 SMILES_CANONICAL CACTVS 3.370 "COC1=CC2=CC3=C(N=NC3=C2C=C1OC)c4ccc(cc4)c5ccc(O)cc5" HK3 SMILES CACTVS 3.370 "COC1=CC2=CC3=C(N=NC3=C2C=C1OC)c4ccc(cc4)c5ccc(O)cc5" HK3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COC1=CC2=CC3=C(N=NC3=C2C=C1OC)c4ccc(cc4)c5ccc(cc5)O" HK3 SMILES "OpenEye OEToolkits" 1.7.6 "COC1=CC2=CC3=C(N=NC3=C2C=C1OC)c4ccc(cc4)c5ccc(cc5)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 HK3 "SYSTEMATIC NAME" ACDLabs 12.01 "4'-(6,7-dimethoxyindeno[1,2-c]pyrazol-3-yl)biphenyl-4-ol" HK3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[4-(6,7-dimethoxyindeno[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 HK3 "Create component" 2012-07-02 RCSB #