data_5OQ # _chem_comp.id 5OQ _chem_comp.name "~{N}-(2,4-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-30 _chem_comp.pdbx_modified_date 2016-04-15 _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 360.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5OQ _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 5EI6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5OQ C1 C1 C 0 1 Y N N 2.874 18.535 -14.014 3.724 3.381 -0.397 C1 5OQ 1 5OQ C2 C2 C 0 1 Y N N 2.247 19.281 -13.064 2.376 3.561 -0.492 C2 5OQ 2 5OQ C3 C3 C 0 1 Y N N 1.441 18.665 -12.081 1.510 2.466 -0.340 C3 5OQ 3 5OQ C4 C4 C 0 1 Y N N 1.289 17.255 -12.094 2.051 1.178 -0.088 C4 5OQ 4 5OQ C5 C5 C 0 1 Y N N 1.956 16.507 -13.113 3.452 1.019 0.005 C5 5OQ 5 5OQ C10 C6 C 0 1 Y N N 0.473 16.660 -11.107 1.167 0.101 0.060 C10 5OQ 6 5OQ C11 C7 C 0 1 Y N N -0.150 17.491 -10.169 -0.189 0.340 -0.045 C11 5OQ 7 5OQ C12 C8 C 0 1 Y N N 0.751 19.376 -11.076 0.116 2.607 -0.429 C12 5OQ 8 5OQ C13 C9 C 0 1 Y N N -1.169 15.632 -8.868 -2.461 -0.475 0.130 C13 5OQ 9 5OQ C14 C10 C 0 1 Y N N -1.444 14.673 -9.835 -2.938 0.765 0.526 C14 5OQ 10 5OQ C6 C11 C 0 1 Y N N 1.777 15.029 -13.201 4.040 -0.317 0.267 C6 5OQ 11 5OQ C16 C12 C 0 1 Y N N -1.597 12.992 -8.136 -5.189 0.012 0.176 C16 5OQ 12 5OQ C15 C13 C 0 1 Y N N -1.656 13.357 -9.471 -4.299 1.008 0.549 C15 5OQ 13 5OQ C20 C14 C 0 1 N N N -1.945 10.662 -8.603 -6.944 1.554 0.620 C20 5OQ 14 5OQ O1 O1 O 0 1 N N N -1.814 11.725 -7.663 -6.527 0.253 0.200 O1 5OQ 15 5OQ C17 C15 C 0 1 Y N N -1.319 13.935 -7.161 -4.717 -1.230 -0.222 C17 5OQ 16 5OQ C18 C16 C 0 1 Y N N -1.105 15.250 -7.528 -3.354 -1.476 -0.246 C18 5OQ 17 5OQ O O2 O 0 1 N N N -0.808 16.262 -6.659 -2.888 -2.693 -0.636 O 5OQ 18 5OQ C19 C17 C 0 1 N N N -1.104 16.064 -5.280 -3.862 -3.671 -1.007 C19 5OQ 19 5OQ N3 N1 N 0 1 N N N -0.959 16.969 -9.182 -1.080 -0.719 0.101 N3 5OQ 20 5OQ N2 N2 N 0 1 Y N N -0.012 18.826 -10.159 -0.663 1.561 -0.282 N2 5OQ 21 5OQ C C18 C 0 1 Y N N 2.734 17.158 -14.043 4.269 2.124 -0.156 C 5OQ 22 5OQ C8 C19 C 0 1 Y N N 2.440 13.998 -12.519 3.660 -1.209 1.290 C8 5OQ 23 5OQ N1 N3 N 0 1 Y N N 1.961 12.810 -12.837 4.405 -2.277 1.195 N1 5OQ 24 5OQ N N4 N 0 1 Y N N 0.991 13.070 -13.726 5.284 -2.113 0.118 N 5OQ 25 5OQ C9 C20 C 0 1 N N N 0.224 11.971 -14.297 6.287 -3.083 -0.328 C9 5OQ 26 5OQ C7 C21 C 0 1 Y N N 0.851 14.377 -13.973 5.044 -0.910 -0.443 C7 5OQ 27 5OQ H1 H1 H 0 1 N N N 3.489 19.024 -14.755 4.381 4.230 -0.516 H1 5OQ 28 5OQ H2 H2 H 0 1 N N N 2.367 20.354 -13.062 1.975 4.545 -0.683 H2 5OQ 29 5OQ H3 H3 H 0 1 N N N 0.333 15.590 -11.077 1.539 -0.895 0.252 H3 5OQ 30 5OQ H4 H4 H 0 1 N N N 0.858 20.451 -11.060 -0.316 3.578 -0.620 H4 5OQ 31 5OQ H5 H5 H 0 1 N N N -1.492 14.957 -10.876 -2.247 1.542 0.818 H5 5OQ 32 5OQ H6 H6 H 0 1 N N N -1.867 12.614 -10.226 -4.669 1.974 0.859 H6 5OQ 33 5OQ H7 H7 H 0 1 N N N -2.114 9.716 -8.067 -6.596 1.737 1.636 H7 5OQ 34 5OQ H8 H8 H 0 1 N N N -2.798 10.864 -9.268 -6.523 2.304 -0.049 H8 5OQ 35 5OQ H9 H9 H 0 1 N N N -1.024 10.585 -9.200 -8.033 1.613 0.593 H9 5OQ 36 5OQ H10 H10 H 0 1 N N N -1.270 13.645 -6.122 -5.411 -2.005 -0.512 H10 5OQ 37 5OQ H11 H11 H 0 1 N N N -0.811 16.958 -4.710 -3.358 -4.593 -1.297 H11 5OQ 38 5OQ H12 H12 H 0 1 N N N -2.183 15.888 -5.158 -4.521 -3.867 -0.162 H12 5OQ 39 5OQ H13 H13 H 0 1 N N N -0.546 15.192 -4.907 -4.449 -3.299 -1.847 H13 5OQ 40 5OQ H14 H14 H 0 1 N N N -1.455 17.634 -8.624 -0.746 -1.626 0.182 H14 5OQ 41 5OQ H15 H15 H 0 1 N N N 3.242 16.587 -14.806 5.340 2.011 -0.086 H15 5OQ 42 5OQ H16 H16 H 0 1 N N N 3.246 14.157 -11.818 2.887 -1.038 2.025 H16 5OQ 43 5OQ H17 H17 H 0 1 N N N 0.583 11.018 -13.881 5.844 -3.750 -1.067 H17 5OQ 44 5OQ H18 H18 H 0 1 N N N -0.840 12.100 -14.051 7.130 -2.555 -0.774 H18 5OQ 45 5OQ H19 H19 H 0 1 N N N 0.350 11.965 -15.390 6.634 -3.665 0.526 H19 5OQ 46 5OQ H20 H20 H 0 1 N N N 0.144 14.832 -14.651 5.557 -0.490 -1.295 H20 5OQ 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 5OQ C9 N SING N N 1 5OQ C C1 DOUB Y N 2 5OQ C C5 SING Y N 3 5OQ C1 C2 SING Y N 4 5OQ C7 N SING Y N 5 5OQ C7 C6 DOUB Y N 6 5OQ N N1 SING Y N 7 5OQ C6 C5 SING N N 8 5OQ C6 C8 SING Y N 9 5OQ C5 C4 DOUB Y N 10 5OQ C2 C3 DOUB Y N 11 5OQ N1 C8 DOUB Y N 12 5OQ C4 C3 SING Y N 13 5OQ C4 C10 SING Y N 14 5OQ C3 C12 SING Y N 15 5OQ C10 C11 DOUB Y N 16 5OQ C12 N2 DOUB Y N 17 5OQ C11 N2 SING Y N 18 5OQ C11 N3 SING N N 19 5OQ C14 C15 DOUB Y N 20 5OQ C14 C13 SING Y N 21 5OQ C15 C16 SING Y N 22 5OQ N3 C13 SING N N 23 5OQ C13 C18 DOUB Y N 24 5OQ C20 O1 SING N N 25 5OQ C16 O1 SING N N 26 5OQ C16 C17 DOUB Y N 27 5OQ C18 C17 SING Y N 28 5OQ C18 O SING N N 29 5OQ O C19 SING N N 30 5OQ C1 H1 SING N N 31 5OQ C2 H2 SING N N 32 5OQ C10 H3 SING N N 33 5OQ C12 H4 SING N N 34 5OQ C14 H5 SING N N 35 5OQ C15 H6 SING N N 36 5OQ C20 H7 SING N N 37 5OQ C20 H8 SING N N 38 5OQ C20 H9 SING N N 39 5OQ C17 H10 SING N N 40 5OQ C19 H11 SING N N 41 5OQ C19 H12 SING N N 42 5OQ C19 H13 SING N N 43 5OQ N3 H14 SING N N 44 5OQ C H15 SING N N 45 5OQ C8 H16 SING N N 46 5OQ C9 H17 SING N N 47 5OQ C9 H18 SING N N 48 5OQ C9 H19 SING N N 49 5OQ C7 H20 SING N N 50 # 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 5OQ InChI InChI 1.03 "InChI=1S/C21H20N4O2/c1-25-13-15(12-23-25)17-6-4-5-14-11-22-21(10-18(14)17)24-19-8-7-16(26-2)9-20(19)27-3/h4-13H,1-3H3,(H,22,24)" 5OQ InChIKey InChI 1.03 SEROCBXXHACDIM-UHFFFAOYSA-N 5OQ SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Nc2cc3c(cccc3c4cnn(C)c4)cn2)c(OC)c1" 5OQ SMILES CACTVS 3.385 "COc1ccc(Nc2cc3c(cccc3c4cnn(C)c4)cn2)c(OC)c1" 5OQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cn1cc(cn1)c2cccc3c2cc(nc3)Nc4ccc(cc4OC)OC" 5OQ SMILES "OpenEye OEToolkits" 2.0.4 "Cn1cc(cn1)c2cccc3c2cc(nc3)Nc4ccc(cc4OC)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 5OQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-(2,4-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5OQ "Create component" 2015-10-30 EBI 5OQ "Initial release" 2016-04-20 RCSB #