data_HK4 # _chem_comp.id HK4 _chem_comp.name "4-[(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethynyl]-2-methoxyphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 N2 O4" _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 362.379 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HK4 _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 4FST _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 HK4 O1 O1 O 0 1 N N N 7.536 -4.348 14.622 -8.125 -0.347 -0.004 O1 HK4 1 HK4 C1 C1 C 0 1 Y N N 8.636 -4.141 13.853 -6.809 -0.006 -0.006 C1 HK4 2 HK4 C6 C6 C 0 1 Y N N 9.076 -2.840 13.582 -5.833 -1.001 -0.006 C6 HK4 3 HK4 O2 O2 O 0 1 N N N 8.303 -1.852 14.136 -6.198 -2.311 -0.004 O2 HK4 4 HK4 C7 C7 C 0 1 N N N 8.683 -0.491 13.910 -5.145 -3.278 -0.004 C7 HK4 5 HK4 C5 C5 C 0 1 Y N N 10.216 -2.634 12.821 -4.495 -0.657 -0.009 C5 HK4 6 HK4 C4 C4 C 0 1 Y N N 10.921 -3.728 12.321 -4.123 0.692 -0.011 C4 HK4 7 HK4 C3 C3 C 0 1 Y N N 10.498 -5.026 12.609 -5.108 1.684 -0.011 C3 HK4 8 HK4 C2 C2 C 0 1 Y N N 9.358 -5.229 13.362 -6.441 1.331 -0.014 C2 HK4 9 HK4 C8 C8 C 0 1 N N N 12.062 -3.502 11.476 -2.738 1.055 -0.008 C8 HK4 10 HK4 C9 C9 C 0 1 N N N 13.026 -3.287 10.807 -1.602 1.352 -0.005 C9 HK4 11 HK4 C10 C10 C 0 1 Y N N 14.229 -3.132 10.129 -0.217 1.716 -0.002 C10 HK4 12 HK4 C12 C12 C 0 1 Y N N 15.382 -3.885 10.193 0.855 0.851 -0.002 C12 HK4 13 HK4 C13 C13 C 0 1 N N N 16.005 -5.069 10.817 1.263 -0.601 -0.004 C13 HK4 14 HK4 C14 C14 C 0 1 Y N N 17.434 -4.986 10.360 2.773 -0.611 -0.001 C14 HK4 15 HK4 C21 C21 C 0 1 Y N N 17.592 -3.907 9.501 3.206 0.712 0.002 C21 HK4 16 HK4 C11 C11 C 0 1 Y N N 16.340 -3.183 9.373 2.029 1.618 0.002 C11 HK4 17 HK4 N2 N2 N 0 1 Y N N 15.822 -2.076 8.828 1.686 2.894 0.004 N2 HK4 18 HK4 N1 N1 N 0 1 Y N N 14.537 -2.046 9.292 0.289 2.986 -0.005 N1 HK4 19 HK4 C20 C20 C 0 1 Y N N 18.834 -3.625 8.935 4.575 0.988 0.005 C20 HK4 20 HK4 C18 C18 C 0 1 Y N N 19.929 -4.421 9.249 5.489 -0.049 0.004 C18 HK4 21 HK4 O4 O4 O 0 1 N N N 21.196 -4.254 8.749 6.821 0.221 0.007 O4 HK4 22 HK4 C19 C19 C 0 1 N N N 21.416 -3.226 7.781 7.205 1.597 0.011 C19 HK4 23 HK4 C16 C16 C 0 1 Y N N 19.773 -5.512 10.131 5.046 -1.370 0.000 C16 HK4 24 HK4 C15 C15 C 0 1 Y N N 18.525 -5.789 10.675 3.687 -1.644 -0.002 C15 HK4 25 HK4 O3 O3 O 0 1 N N N 20.916 -6.229 10.371 5.946 -2.389 -0.000 O3 HK4 26 HK4 C17 C17 C 0 1 N N N 20.833 -7.380 11.214 5.422 -3.718 -0.004 C17 HK4 27 HK4 H2 H2 H 0 1 N N N 7.162 -3.511 14.873 -8.504 -0.445 0.880 H2 HK4 28 HK4 H73 H73 H 0 1 N N N 7.970 0.178 14.415 -4.531 -3.146 -0.895 H73 HK4 29 HK4 H72 H72 H 0 1 N N N 9.693 -0.321 14.312 -4.529 -3.144 0.885 H72 HK4 30 HK4 H71 H71 H 0 1 N N N 8.678 -0.284 12.830 -5.572 -4.280 -0.003 H71 HK4 31 HK4 H5 H5 H 0 1 N N N 10.557 -1.630 12.616 -3.737 -1.427 -0.009 H5 HK4 32 HK4 H4 H4 H 0 1 N N N 11.062 -5.872 12.243 -4.824 2.726 -0.013 H4 HK4 33 HK4 H3 H3 H 0 1 N N N 9.024 -6.234 13.572 -7.201 2.099 -0.014 H3 HK4 34 HK4 H6 H6 H 0 1 N N N 15.938 -5.018 11.914 0.883 -1.099 0.888 H6 HK4 35 HK4 H7 H7 H 0 1 N N N 15.531 -5.997 10.463 0.886 -1.095 -0.899 H7 HK4 36 HK4 H1 H1 H 0 1 N N N 13.883 -1.326 9.060 -0.228 3.806 -0.005 H1 HK4 37 HK4 H9 H9 H 0 1 N N N 18.945 -2.792 8.256 4.919 2.011 0.007 H9 HK4 38 HK4 H191 H191 H 0 0 N N N 22.475 -3.223 7.483 6.809 2.087 -0.879 H191 HK4 39 HK4 H192 H192 H 0 0 N N N 20.788 -3.414 6.898 6.806 2.083 0.901 H192 HK4 40 HK4 H193 H193 H 0 0 N N N 21.155 -2.250 8.217 8.292 1.672 0.013 H193 HK4 41 HK4 H8 H8 H 0 1 N N N 18.402 -6.629 11.343 3.344 -2.668 -0.005 H8 HK4 42 HK4 H172 H172 H 0 0 N N N 21.828 -7.840 11.306 4.809 -3.869 0.885 H172 HK4 43 HK4 H171 H171 H 0 0 N N N 20.475 -7.080 12.210 4.812 -3.865 -0.895 H171 HK4 44 HK4 H173 H173 H 0 0 N N N 20.132 -8.106 10.775 6.244 -4.433 -0.004 H173 HK4 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 HK4 C19 O4 SING N N 1 HK4 O4 C18 SING N N 2 HK4 N2 N1 SING Y N 3 HK4 N2 C11 DOUB Y N 4 HK4 C20 C18 DOUB Y N 5 HK4 C20 C21 SING Y N 6 HK4 C18 C16 SING Y N 7 HK4 N1 C10 SING Y N 8 HK4 C11 C21 SING N N 9 HK4 C11 C12 SING Y N 10 HK4 C21 C14 DOUB Y N 11 HK4 C10 C12 DOUB Y N 12 HK4 C10 C9 SING N N 13 HK4 C16 O3 SING N N 14 HK4 C16 C15 DOUB Y N 15 HK4 C12 C13 SING N N 16 HK4 C14 C15 SING Y N 17 HK4 C14 C13 SING N N 18 HK4 O3 C17 SING N N 19 HK4 C9 C8 TRIP N N 20 HK4 C8 C4 SING N N 21 HK4 C4 C3 DOUB Y N 22 HK4 C4 C5 SING Y N 23 HK4 C3 C2 SING Y N 24 HK4 C5 C6 DOUB Y N 25 HK4 C2 C1 DOUB Y N 26 HK4 C6 C1 SING Y N 27 HK4 C6 O2 SING N N 28 HK4 C1 O1 SING N N 29 HK4 C7 O2 SING N N 30 HK4 O1 H2 SING N N 31 HK4 C7 H73 SING N N 32 HK4 C7 H72 SING N N 33 HK4 C7 H71 SING N N 34 HK4 C5 H5 SING N N 35 HK4 C3 H4 SING N N 36 HK4 C2 H3 SING N N 37 HK4 C13 H6 SING N N 38 HK4 C13 H7 SING N N 39 HK4 N1 H1 SING N N 40 HK4 C20 H9 SING N N 41 HK4 C19 H191 SING N N 42 HK4 C19 H192 SING N N 43 HK4 C19 H193 SING N N 44 HK4 C15 H8 SING N N 45 HK4 C17 H172 SING N N 46 HK4 C17 H171 SING N N 47 HK4 C17 H173 SING N N 48 # 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 HK4 SMILES ACDLabs 12.01 "Oc4ccc(C#Cc1c3c(nn1)c2cc(OC)c(OC)cc2C3)cc4OC" HK4 InChI InChI 1.03 "InChI=1S/C21H18N2O4/c1-25-18-8-12(5-7-17(18)24)4-6-16-15-9-13-10-19(26-2)20(27-3)11-14(13)21(15)23-22-16/h5,7-8,10-11,24H,9H2,1-3H3,(H,22,23)" HK4 InChIKey InChI 1.03 MPWLZTAOZDBWMH-UHFFFAOYSA-N HK4 SMILES_CANONICAL CACTVS 3.370 "COc1cc(ccc1O)C#Cc2[nH]nc3c2Cc4cc(OC)c(OC)cc34" HK4 SMILES CACTVS 3.370 "COc1cc(ccc1O)C#Cc2[nH]nc3c2Cc4cc(OC)c(OC)cc34" HK4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1O)C#Cc2c3c(n[nH]2)-c4cc(c(cc4C3)OC)OC" HK4 SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1O)C#Cc2c3c(n[nH]2)-c4cc(c(cc4C3)OC)OC" # 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 HK4 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethynyl]-2-methoxyphenol" HK4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[2-(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethynyl]-2-methoxy-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 HK4 "Create component" 2012-07-02 RCSB #