data_1HK # _chem_comp.id 1HK _chem_comp.name "4-[2-(2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethyl]-2-methoxyphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 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 306.358 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1HK _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 4FTM _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 1HK O1 O1 O 0 1 N N N 7.396 -4.263 14.474 -6.616 -0.027 -0.189 O1 1HK 1 1HK C1 C1 C 0 1 Y N N 8.581 -4.182 13.809 -5.291 0.200 0.021 C1 1HK 2 1HK C18 C18 C 0 1 Y N N 9.121 -2.929 13.492 -4.393 -0.863 0.021 C18 1HK 3 1HK O2 O2 O 0 1 N N N 8.353 -1.868 13.902 -4.837 -2.131 -0.189 O2 1HK 4 1HK C19 C19 C 0 1 N N N 8.824 -0.546 13.659 -3.858 -3.171 -0.175 C19 1HK 5 1HK C17 C17 C 0 1 Y N N 10.348 -2.846 12.838 -3.045 -0.626 0.235 C17 1HK 6 1HK C4 C4 C 0 1 Y N N 11.061 -4.010 12.514 -2.595 0.664 0.448 C4 1HK 7 1HK C3 C3 C 0 1 Y N N 10.532 -5.247 12.886 -3.487 1.720 0.449 C3 1HK 8 1HK C2 C2 C 0 1 Y N N 9.299 -5.335 13.503 -4.833 1.491 0.229 C2 1HK 9 1HK C5 C5 C 0 1 N N N 12.230 -4.010 11.614 -1.128 0.920 0.681 C5 1HK 10 1HK C6 C6 C 0 1 N N N 12.648 -3.036 10.810 -0.435 1.172 -0.659 C6 1HK 11 1HK C7 C7 C 0 1 Y N N 13.914 -2.932 10.176 1.032 1.428 -0.426 C7 1HK 12 1HK C9 C9 C 0 1 Y N N 15.046 -3.781 10.288 1.992 0.489 -0.307 C9 1HK 13 1HK C10 C10 C 0 1 N N N 15.611 -5.004 10.875 2.268 -0.994 -0.308 C10 1HK 14 1HK C11 C11 C 0 1 Y N N 17.074 -4.908 10.562 3.753 -1.146 -0.084 C11 1HK 15 1HK C16 C16 C 0 1 Y N N 17.319 -3.844 9.697 4.297 0.129 0.036 C16 1HK 16 1HK C8 C8 C 0 1 Y N N 16.064 -3.132 9.534 3.221 1.143 -0.099 C8 1HK 17 1HK N2 N2 N 0 1 Y N N 15.607 -2.006 8.981 2.989 2.441 -0.097 N2 1HK 18 1HK N1 N1 N 0 1 Y N N 14.303 -1.899 9.383 1.618 2.639 -0.306 N1 1HK 19 1HK C15 C15 C 0 1 Y N N 18.612 -3.603 9.235 5.670 0.270 0.250 C15 1HK 20 1HK C14 C14 C 0 1 Y N N 19.659 -4.405 9.670 6.472 -0.848 0.340 C14 1HK 21 1HK C13 C13 C 0 1 Y N N 19.420 -5.445 10.552 5.922 -2.111 0.218 C13 1HK 22 1HK C12 C12 C 0 1 Y N N 18.131 -5.702 10.991 4.563 -2.259 0.007 C12 1HK 23 1HK H2 H2 H 0 1 N N N 7.171 -5.176 14.611 -7.119 -0.195 0.620 H2 1HK 24 1HK H192 H192 H 0 0 N N N 8.095 0.181 14.047 -3.363 -3.192 0.796 H192 1HK 25 1HK H191 H191 H 0 0 N N N 9.790 -0.402 14.165 -4.344 -4.130 -0.355 H191 1HK 26 1HK H193 H193 H 0 0 N N N 8.951 -0.395 12.577 -3.120 -2.987 -0.956 H193 1HK 27 1HK H13 H13 H 0 1 N N N 10.753 -1.879 12.579 -2.345 -1.449 0.236 H13 1HK 28 1HK H4 H4 H 0 1 N N N 11.094 -6.148 12.689 -3.132 2.726 0.616 H4 1HK 29 1HK H3 H3 H 0 1 N N N 8.890 -6.304 13.749 -5.528 2.317 0.230 H3 1HK 30 1HK H5 H5 H 0 1 N N N 12.067 -4.870 10.947 -1.009 1.794 1.322 H5 1HK 31 1HK H14 H14 H 0 1 N N N 13.087 -4.214 12.272 -0.680 0.052 1.164 H14 1HK 32 1HK H6 H6 H 0 1 N N N 12.554 -2.117 11.407 -0.554 0.299 -1.300 H6 1HK 33 1HK H15 H15 H 0 1 N N N 11.918 -3.015 9.988 -0.883 2.041 -1.142 H15 1HK 34 1HK H7 H7 H 0 1 N N N 15.444 -5.030 11.962 1.716 -1.479 0.498 H7 1HK 35 1HK H8 H8 H 0 1 N N N 15.170 -5.900 10.414 1.986 -1.428 -1.267 H8 1HK 36 1HK H1 H1 H 0 1 N N N 13.702 -1.143 9.122 1.168 3.497 -0.352 H1 1HK 37 1HK H12 H12 H 0 1 N N N 18.799 -2.796 8.542 6.103 1.255 0.345 H12 1HK 38 1HK H11 H11 H 0 1 N N N 20.663 -4.217 9.319 7.533 -0.737 0.505 H11 1HK 39 1HK H10 H10 H 0 1 N N N 20.240 -6.057 10.899 6.554 -2.984 0.289 H10 1HK 40 1HK H9 H9 H 0 1 N N N 17.947 -6.522 11.669 4.136 -3.246 -0.087 H9 1HK 41 # 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 1HK N2 N1 SING Y N 1 1HK N2 C8 DOUB Y N 2 1HK C15 C14 DOUB Y N 3 1HK C15 C16 SING Y N 4 1HK N1 C7 SING Y N 5 1HK C8 C16 SING N N 6 1HK C8 C9 SING Y N 7 1HK C14 C13 SING Y N 8 1HK C16 C11 DOUB Y N 9 1HK C7 C9 DOUB Y N 10 1HK C7 C6 SING N N 11 1HK C9 C10 SING N N 12 1HK C13 C12 DOUB Y N 13 1HK C11 C10 SING N N 14 1HK C11 C12 SING Y N 15 1HK C6 C5 SING N N 16 1HK C5 C4 SING N N 17 1HK C4 C17 DOUB Y N 18 1HK C4 C3 SING Y N 19 1HK C17 C18 SING Y N 20 1HK C3 C2 DOUB Y N 21 1HK C18 C1 DOUB Y N 22 1HK C18 O2 SING N N 23 1HK C2 C1 SING Y N 24 1HK C19 O2 SING N N 25 1HK C1 O1 SING N N 26 1HK O1 H2 SING N N 27 1HK C19 H192 SING N N 28 1HK C19 H191 SING N N 29 1HK C19 H193 SING N N 30 1HK C17 H13 SING N N 31 1HK C3 H4 SING N N 32 1HK C2 H3 SING N N 33 1HK C5 H5 SING N N 34 1HK C5 H14 SING N N 35 1HK C6 H6 SING N N 36 1HK C6 H15 SING N N 37 1HK C10 H7 SING N N 38 1HK C10 H8 SING N N 39 1HK N1 H1 SING N N 40 1HK C15 H12 SING N N 41 1HK C14 H11 SING N N 42 1HK C13 H10 SING N N 43 1HK C12 H9 SING N N 44 # 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 1HK SMILES ACDLabs 12.01 "Oc1ccc(cc1OC)CCc2c4c(nn2)c3ccccc3C4" 1HK InChI InChI 1.03 "InChI=1S/C19H18N2O2/c1-23-18-10-12(7-9-17(18)22)6-8-16-15-11-13-4-2-3-5-14(13)19(15)21-20-16/h2-5,7,9-10,22H,6,8,11H2,1H3,(H,20,21)" 1HK InChIKey InChI 1.03 FOIYWUMLZWSWIQ-UHFFFAOYSA-N 1HK SMILES_CANONICAL CACTVS 3.370 "COc1cc(CCc2[nH]nc3c2Cc4ccccc34)ccc1O" 1HK SMILES CACTVS 3.370 "COc1cc(CCc2[nH]nc3c2Cc4ccccc34)ccc1O" 1HK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1O)CCc2c3c(n[nH]2)-c4ccccc4C3" 1HK SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1O)CCc2c3c(n[nH]2)-c4ccccc4C3" # 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 1HK "SYSTEMATIC NAME" ACDLabs 12.01 "4-[2-(2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethyl]-2-methoxyphenol" 1HK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[2-(2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethyl]-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 1HK "Create component" 2012-07-05 RCSB #