data_JY7 # _chem_comp.id JY7 _chem_comp.name "8-fluoro-6-methoxy-3-methyl-1-(3-methylpyridin-4-yl)-3H-pyrazolo[3,4-c]cinnoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 F N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-17 _chem_comp.pdbx_modified_date 2019-01-04 _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 323.324 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JY7 _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 6MSC _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 JY7 N1 N1 N 0 1 Y N N -21.585 14.499 -35.470 2.377 -1.884 -0.006 N1 JY7 1 JY7 N3 N2 N 0 1 Y N N -20.652 12.724 -32.474 -1.060 -3.025 -0.243 N3 JY7 2 JY7 C4 C1 C 0 1 Y N N -20.044 11.463 -36.982 0.702 1.357 -0.013 C4 JY7 3 JY7 C5 C2 C 0 1 Y N N -20.426 12.404 -35.996 0.898 -0.023 -0.041 C5 JY7 4 JY7 C6 C3 C 0 1 Y N N -21.068 13.607 -36.392 2.211 -0.557 0.022 C6 JY7 5 JY7 C7 C4 C 0 1 Y N N -20.227 12.187 -34.597 -0.204 -0.975 -0.134 C7 JY7 6 JY7 C8 C5 C 0 1 Y N N -20.872 13.122 -33.768 0.121 -2.342 -0.153 C8 JY7 7 JY7 C10 C6 C 0 1 N N N -21.114 13.295 -31.213 -1.193 -4.483 -0.292 C10 JY7 8 JY7 C13 C7 C 0 1 Y N N -16.919 8.877 -34.826 -4.204 1.737 0.656 C13 JY7 9 JY7 C15 C8 C 0 1 Y N N -19.310 8.804 -33.534 -2.216 1.361 -1.174 C15 JY7 10 JY7 C17 C9 C 0 1 N N N -22.271 15.230 -39.462 5.628 0.794 0.264 C17 JY7 11 JY7 C1 C10 C 0 1 Y N N -20.285 11.739 -38.282 1.790 2.198 0.076 C1 JY7 12 JY7 C11 C11 C 0 1 Y N N -18.800 10.037 -33.940 -2.459 0.359 -0.229 C11 JY7 13 JY7 C12 C12 C 0 1 Y N N -17.562 10.091 -34.612 -3.481 0.564 0.703 C12 JY7 14 JY7 C14 C13 C 0 1 Y N N -18.567 7.671 -33.814 -2.988 2.504 -1.150 C14 JY7 15 JY7 C16 C14 C 0 1 N N N -16.924 11.370 -35.089 -3.786 -0.482 1.745 C16 JY7 16 JY7 C2 C15 C 0 1 Y N N -20.865 12.905 -38.727 3.082 1.685 0.138 C2 JY7 17 JY7 C3 C16 C 0 1 Y N N -21.266 13.837 -37.788 3.304 0.325 0.112 C3 JY7 18 JY7 C9 C17 C 0 1 Y N N -19.610 11.269 -33.698 -1.655 -0.887 -0.217 C9 JY7 19 JY7 F1 F1 F 0 1 N N N -19.988 10.783 -39.211 1.600 3.536 0.103 F1 JY7 20 JY7 N2 N3 N 0 1 Y N N -21.514 14.223 -34.163 1.401 -2.712 -0.088 N2 JY7 21 JY7 N4 N4 N 0 1 Y N N -19.882 11.592 -32.442 -2.121 -2.115 -0.280 N4 JY7 22 JY7 N5 N5 N 0 1 Y N N -17.388 7.687 -34.447 -3.943 2.658 -0.253 N5 JY7 23 JY7 O1 O1 O 0 1 N N N -21.893 15.011 -38.101 4.570 -0.162 0.174 O1 JY7 24 JY7 H1 H1 H 0 1 N N N -19.566 10.537 -36.699 -0.297 1.764 -0.061 H1 JY7 25 JY7 H2 H2 H 0 1 N N N -20.745 12.684 -30.376 -1.164 -4.815 -1.329 H2 JY7 26 JY7 H3 H3 H 0 1 N N N -20.731 14.321 -31.113 -0.372 -4.941 0.259 H3 JY7 27 JY7 H4 H4 H 0 1 N N N -22.214 13.311 -31.199 -2.141 -4.776 0.158 H4 JY7 28 JY7 H5 H5 H 0 1 N N N -15.968 8.899 -35.338 -4.998 1.902 1.369 H5 JY7 29 JY7 H6 H6 H 0 1 N N N -20.256 8.736 -33.017 -1.437 1.242 -1.912 H6 JY7 30 JY7 H7 H7 H 0 1 N N N -22.761 16.211 -39.554 6.585 0.274 0.307 H7 JY7 31 JY7 H8 H8 H 0 1 N N N -21.375 15.207 -40.100 5.607 1.444 -0.610 H8 JY7 32 JY7 H9 H9 H 0 1 N N N -22.968 14.441 -39.780 5.501 1.393 1.166 H9 JY7 33 JY7 H10 H10 H 0 1 N N N -18.963 6.715 -33.503 -2.809 3.284 -1.875 H10 JY7 34 JY7 H11 H11 H 0 1 N N N -17.256 11.586 -36.115 -4.532 -1.174 1.356 H11 JY7 35 JY7 H12 H12 H 0 1 N N N -17.220 12.197 -34.427 -2.875 -1.028 1.989 H12 JY7 36 JY7 H13 H13 H 0 1 N N N -15.829 11.262 -35.073 -4.172 0.002 2.642 H13 JY7 37 JY7 H14 H14 H 0 1 N N N -21.003 13.087 -39.782 3.922 2.360 0.206 H14 JY7 38 # 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 JY7 C17 O1 SING N N 1 JY7 F1 C1 SING N N 2 JY7 C2 C1 DOUB Y N 3 JY7 C2 C3 SING Y N 4 JY7 C1 C4 SING Y N 5 JY7 O1 C3 SING N N 6 JY7 C3 C6 DOUB Y N 7 JY7 C4 C5 DOUB Y N 8 JY7 C6 C5 SING Y N 9 JY7 C6 N1 SING Y N 10 JY7 C5 C7 SING Y N 11 JY7 N1 N2 DOUB Y N 12 JY7 C16 C12 SING N N 13 JY7 C13 C12 DOUB Y N 14 JY7 C13 N5 SING Y N 15 JY7 C12 C11 SING Y N 16 JY7 C7 C8 DOUB Y N 17 JY7 C7 C9 SING Y N 18 JY7 N5 C14 DOUB Y N 19 JY7 N2 C8 SING Y N 20 JY7 C11 C9 SING N N 21 JY7 C11 C15 DOUB Y N 22 JY7 C14 C15 SING Y N 23 JY7 C8 N3 SING Y N 24 JY7 C9 N4 DOUB Y N 25 JY7 N3 N4 SING Y N 26 JY7 N3 C10 SING N N 27 JY7 C4 H1 SING N N 28 JY7 C10 H2 SING N N 29 JY7 C10 H3 SING N N 30 JY7 C10 H4 SING N N 31 JY7 C13 H5 SING N N 32 JY7 C15 H6 SING N N 33 JY7 C17 H7 SING N N 34 JY7 C17 H8 SING N N 35 JY7 C17 H9 SING N N 36 JY7 C14 H10 SING N N 37 JY7 C16 H11 SING N N 38 JY7 C16 H12 SING N N 39 JY7 C16 H13 SING N N 40 JY7 C2 H14 SING N N 41 # 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 JY7 SMILES ACDLabs 12.01 "n1nc3n(nc(c3c2cc(cc(c12)OC)F)c4ccncc4C)C" JY7 InChI InChI 1.03 "InChI=1S/C17H14FN5O/c1-9-8-19-5-4-11(9)16-14-12-6-10(18)7-13(24-3)15(12)20-21-17(14)23(2)22-16/h4-8H,1-3H3" JY7 InChIKey InChI 1.03 BEHIYTQDLXFKJV-UHFFFAOYSA-N JY7 SMILES_CANONICAL CACTVS 3.385 "COc1cc(F)cc2c1nnc3n(C)nc(c4ccncc4C)c23" JY7 SMILES CACTVS 3.385 "COc1cc(F)cc2c1nnc3n(C)nc(c4ccncc4C)c23" JY7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cnccc1c2c3c4cc(cc(c4nnc3n(n2)C)OC)F" JY7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cnccc1c2c3c4cc(cc(c4nnc3n(n2)C)OC)F" # 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 JY7 "SYSTEMATIC NAME" ACDLabs 12.01 "8-fluoro-6-methoxy-3-methyl-1-(3-methylpyridin-4-yl)-3H-pyrazolo[3,4-c]cinnoline" JY7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "8-fluoranyl-6-methoxy-3-methyl-1-(3-methylpyridin-4-yl)pyrazolo[3,4-c]cinnoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JY7 "Create component" 2018-10-17 RCSB JY7 "Initial release" 2019-01-09 RCSB #