data_2HK # _chem_comp.id 2HK _chem_comp.name "4'-{6-methoxy-7-[2-(piperidin-1-yl)ethoxy]-1,2-dihydroindeno[1,2-c]pyrazol-3-yl}biphenyl-4-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H31 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-05 _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 481.585 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2HK _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 4FTN _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 2HK O3 O3 O 0 1 N N N 6.578 -4.796 14.963 -11.354 -1.027 -0.767 O3 2HK 1 2HK C28 C28 C 0 1 Y N N 7.736 -4.671 14.259 -10.046 -0.696 -0.608 C28 2HK 2 2HK C27 C27 C 0 1 Y N N 8.551 -5.756 13.960 -9.073 -1.687 -0.628 C27 2HK 3 2HK C26 C26 C 0 1 Y N N 9.757 -5.554 13.312 -7.745 -1.355 -0.467 C26 2HK 4 2HK C29 C29 C 0 1 Y N N 8.145 -3.395 13.923 -9.684 0.633 -0.432 C29 2HK 5 2HK C30 C30 C 0 1 Y N N 9.350 -3.205 13.278 -8.358 0.973 -0.271 C30 2HK 6 2HK C25 C25 C 0 1 Y N N 10.180 -4.276 12.943 -7.379 -0.021 -0.285 C25 2HK 7 2HK C22 C22 C 0 1 Y N N 11.496 -4.048 12.271 -5.953 0.340 -0.112 C22 2HK 8 2HK C21 C21 C 0 1 Y N N 12.506 -5.011 12.284 -4.975 -0.656 -0.126 C21 2HK 9 2HK C20 C20 C 0 1 Y N N 13.665 -4.851 11.543 -3.659 -0.326 0.033 C20 2HK 10 2HK C23 C23 C 0 1 Y N N 11.696 -2.926 11.468 -5.588 1.677 0.058 C23 2HK 11 2HK C24 C24 C 0 1 Y N N 12.851 -2.761 10.728 -4.273 2.013 0.211 C24 2HK 12 2HK C19 C19 C 0 1 Y N N 13.853 -3.720 10.755 -3.291 1.014 0.209 C19 2HK 13 2HK C18 C18 C 0 1 Y N N 15.136 -3.463 10.062 -1.875 1.373 0.374 C18 2HK 14 2HK N3 N3 N 0 1 Y N N 15.262 -2.352 9.231 -1.390 2.634 0.542 N3 2HK 15 2HK N2 N2 N 0 1 Y N N 16.566 -2.320 8.785 0.003 2.572 0.670 N2 2HK 16 2HK C17 C17 C 0 1 Y N N 17.263 -3.385 9.326 0.385 1.228 0.576 C17 2HK 17 2HK C10 C10 C 0 1 Y N N 18.535 -3.937 9.404 1.464 0.350 0.595 C10 2HK 18 2HK C9 C9 C 0 1 Y N N 19.711 -3.557 8.766 2.859 0.513 0.744 C9 2HK 19 2HK C16 C16 C 0 1 Y N N 16.375 -4.160 10.151 -0.797 0.471 0.390 C16 2HK 20 2HK C15 C15 C 0 1 Y N N 17.126 -5.195 10.743 -0.452 -0.898 0.295 C15 2HK 21 2HK C11 C11 C 0 1 Y N N 18.482 -5.043 10.278 0.926 -1.010 0.412 C11 2HK 22 2HK C12 C12 C 0 1 Y N N 19.674 -5.739 10.502 1.825 -2.100 0.392 C12 2HK 23 2HK C13 C13 C 0 1 Y N N 20.855 -5.379 9.869 3.158 -1.874 0.541 C13 2HK 24 2HK O2 O2 O 0 1 N N N 22.058 -6.023 10.025 4.016 -2.929 0.521 O2 2HK 25 2HK C14 C14 C 0 1 N N N 22.125 -7.122 10.935 3.444 -4.226 0.341 C14 2HK 26 2HK C8 C8 C 0 1 Y N N 20.878 -4.269 8.995 3.671 -0.577 0.716 C8 2HK 27 2HK O1 O1 O 0 1 N N N 22.120 -3.931 8.515 5.014 -0.409 0.861 O1 2HK 28 2HK C1 C1 C 0 1 N N N 22.255 -3.159 7.301 5.484 0.929 1.035 C1 2HK 29 2HK C2 C2 C 0 1 N N N 22.624 -4.184 6.259 7.007 0.919 1.180 C2 2HK 30 2HK N1 N1 N 0 1 N N N 24.110 -4.309 6.044 7.615 0.454 -0.074 N1 2HK 31 2HK C7 C7 C 0 1 N N N 24.449 -5.034 4.780 8.987 -0.020 0.151 C7 2HK 32 2HK C6 C6 C 0 1 N N N 24.128 -6.508 4.890 9.536 -0.629 -1.141 C6 2HK 33 2HK C5 C5 C 0 1 N N N 24.840 -7.144 6.068 9.516 0.429 -2.248 C5 2HK 34 2HK C4 C4 C 0 1 N N N 24.555 -6.384 7.350 8.084 0.941 -2.428 C4 2HK 35 2HK C3 C3 C 0 1 N N N 24.856 -4.906 7.199 7.578 1.505 -1.099 C3 2HK 36 2HK H29 H29 H 0 1 N N N 6.407 -5.715 15.131 -11.814 -1.220 0.062 H29 2HK 37 2HK H28 H28 H 0 1 N N N 8.244 -6.755 14.233 -9.358 -2.720 -0.769 H28 2HK 38 2HK H27 H27 H 0 1 N N N 10.385 -6.404 13.087 -6.989 -2.126 -0.482 H27 2HK 39 2HK H30 H30 H 0 1 N N N 7.522 -2.547 14.165 -10.443 1.402 -0.422 H30 2HK 40 2HK H31 H31 H 0 1 N N N 9.659 -2.201 13.026 -8.078 2.007 -0.135 H31 2HK 41 2HK H24 H24 H 0 1 N N N 12.381 -5.900 12.885 -5.259 -1.689 -0.262 H24 2HK 42 2HK H23 H23 H 0 1 N N N 14.431 -5.612 11.577 -2.903 -1.097 0.023 H23 2HK 43 2HK H25 H25 H 0 1 N N N 10.929 -2.167 11.423 -6.346 2.447 0.068 H25 2HK 44 2HK H26 H26 H 0 1 N N N 12.975 -1.876 10.122 -3.992 3.047 0.347 H26 2HK 45 2HK H32 H32 H 0 1 N N N 14.540 -1.699 9.001 -1.923 3.444 0.569 H32 2HK 46 2HK H22 H22 H 0 1 N N N 16.948 -1.634 8.167 0.598 3.327 0.799 H22 2HK 47 2HK H16 H16 H 0 1 N N N 19.715 -2.711 8.095 3.279 1.499 0.879 H16 2HK 48 2HK H21 H21 H 0 1 N N N 16.757 -5.955 11.415 -1.144 -1.715 0.154 H21 2HK 49 2HK H17 H17 H 0 1 N N N 19.675 -6.577 11.184 1.456 -3.106 0.260 H17 2HK 50 2HK H18 H18 H 0 1 N N N 23.148 -7.527 10.947 2.746 -4.432 1.153 H18 2HK 51 2HK H20 H20 H 0 1 N N N 21.855 -6.779 11.945 2.914 -4.261 -0.611 H20 2HK 52 2HK H19 H19 H 0 1 N N N 21.424 -7.907 10.615 4.235 -4.976 0.344 H19 2HK 53 2HK H2 H2 H 0 1 N N N 23.047 -2.403 7.404 5.206 1.528 0.168 H2 2HK 54 2HK H3 H3 H 0 1 N N N 21.307 -2.664 7.044 5.037 1.358 1.932 H3 2HK 55 2HK H5 H5 H 0 1 N N N 22.157 -3.896 5.306 7.358 1.927 1.402 H5 2HK 56 2HK H4 H4 H 0 1 N N N 22.234 -5.162 6.578 7.291 0.249 1.992 H4 2HK 57 2HK H15 H15 H 0 1 N N N 25.523 -4.915 4.576 9.616 0.818 0.453 H15 2HK 58 2HK H14 H14 H 0 1 N N N 23.868 -4.601 3.952 8.986 -0.775 0.937 H14 2HK 59 2HK H13 H13 H 0 1 N N N 23.042 -6.629 5.020 10.559 -0.967 -0.979 H13 2HK 60 2HK H12 H12 H 0 1 N N N 24.445 -7.013 3.966 8.915 -1.476 -1.436 H12 2HK 61 2HK H11 H11 H 0 1 N N N 24.493 -8.182 6.180 10.167 1.258 -1.970 H11 2HK 62 2HK H10 H10 H 0 1 N N N 25.924 -7.138 5.879 9.865 -0.013 -3.181 H10 2HK 63 2HK H9 H9 H 0 1 N N N 23.493 -6.508 7.610 8.071 1.725 -3.185 H9 2HK 64 2HK H8 H8 H 0 1 N N N 25.180 -6.796 8.156 7.441 0.119 -2.744 H8 2HK 65 2HK H7 H7 H 0 1 N N N 25.936 -4.776 7.033 6.553 1.857 -1.220 H7 2HK 66 2HK H6 H6 H 0 1 N N N 24.562 -4.385 8.122 8.213 2.335 -0.791 H6 2HK 67 # 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 2HK C7 C6 SING N N 1 2HK C7 N1 SING N N 2 2HK C6 C5 SING N N 3 2HK N1 C2 SING N N 4 2HK N1 C3 SING N N 5 2HK C5 C4 SING N N 6 2HK C2 C1 SING N N 7 2HK C3 C4 SING N N 8 2HK C1 O1 SING N N 9 2HK O1 C8 SING N N 10 2HK C9 C8 DOUB Y N 11 2HK C9 C10 SING Y N 12 2HK N2 N3 SING Y N 13 2HK N2 C17 SING Y N 14 2HK C8 C13 SING Y N 15 2HK N3 C18 SING Y N 16 2HK C17 C10 DOUB Y N 17 2HK C17 C16 SING Y N 18 2HK C10 C11 SING Y N 19 2HK C13 O2 SING N N 20 2HK C13 C12 DOUB Y N 21 2HK O2 C14 SING N N 22 2HK C18 C16 DOUB Y N 23 2HK C18 C19 SING N N 24 2HK C16 C15 SING Y N 25 2HK C11 C12 SING Y N 26 2HK C11 C15 DOUB Y N 27 2HK C24 C19 DOUB Y N 28 2HK C24 C23 SING Y N 29 2HK C19 C20 SING Y N 30 2HK C23 C22 DOUB Y N 31 2HK C20 C21 DOUB Y N 32 2HK C22 C21 SING Y N 33 2HK C22 C25 SING N N 34 2HK C25 C30 DOUB Y N 35 2HK C25 C26 SING Y N 36 2HK C30 C29 SING Y N 37 2HK C26 C27 DOUB Y N 38 2HK C29 C28 DOUB Y N 39 2HK C27 C28 SING Y N 40 2HK C28 O3 SING N N 41 2HK O3 H29 SING N N 42 2HK C27 H28 SING N N 43 2HK C26 H27 SING N N 44 2HK C29 H30 SING N N 45 2HK C30 H31 SING N N 46 2HK C21 H24 SING N N 47 2HK C20 H23 SING N N 48 2HK C23 H25 SING N N 49 2HK C24 H26 SING N N 50 2HK N3 H32 SING N N 51 2HK N2 H22 SING N N 52 2HK C9 H16 SING N N 53 2HK C15 H21 SING N N 54 2HK C12 H17 SING N N 55 2HK C14 H18 SING N N 56 2HK C14 H20 SING N N 57 2HK C14 H19 SING N N 58 2HK C1 H2 SING N N 59 2HK C1 H3 SING N N 60 2HK C2 H5 SING N N 61 2HK C2 H4 SING N N 62 2HK C7 H15 SING N N 63 2HK C7 H14 SING N N 64 2HK C6 H13 SING N N 65 2HK C6 H12 SING N N 66 2HK C5 H11 SING N N 67 2HK C5 H10 SING N N 68 2HK C4 H9 SING N N 69 2HK C4 H8 SING N N 70 2HK C3 H7 SING N N 71 2HK C3 H6 SING N N 72 # 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 2HK SMILES ACDLabs 12.01 "Oc1ccc(cc1)c6ccc(C5=C4C(=C3C(C=C(OC)C(OCCN2CCCCC2)=C3)=C4)NN5)cc6" 2HK InChI InChI 1.03 "InChI=1S/C30H31N3O3/c1-35-27-18-23-17-26-29(22-7-5-20(6-8-22)21-9-11-24(34)12-10-21)31-32-30(26)25(23)19-28(27)36-16-15-33-13-3-2-4-14-33/h5-12,17-19,31-32,34H,2-4,13-16H2,1H3" 2HK InChIKey InChI 1.03 DLRNUSDYANLOLU-UHFFFAOYSA-N 2HK SMILES_CANONICAL CACTVS 3.370 "COc1cc2cc3c([nH][nH]c3c2cc1OCCN4CCCCC4)c5ccc(cc5)c6ccc(O)cc6" 2HK SMILES CACTVS 3.370 "COc1cc2cc3c([nH][nH]c3c2cc1OCCN4CCCCC4)c5ccc(cc5)c6ccc(O)cc6" 2HK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc2cc-3c([nH][nH]c3c2cc1OCCN4CCCCC4)c5ccc(cc5)c6ccc(cc6)O" 2HK SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc2cc-3c([nH][nH]c3c2cc1OCCN4CCCCC4)c5ccc(cc5)c6ccc(cc6)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 2HK "SYSTEMATIC NAME" ACDLabs 12.01 "4'-{6-methoxy-7-[2-(piperidin-1-yl)ethoxy]-1,2-dihydroindeno[1,2-c]pyrazol-3-yl}biphenyl-4-ol" 2HK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)-1,2-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 2HK "Create component" 2012-07-05 RCSB #