data_JY4 # _chem_comp.id JY4 _chem_comp.name "7,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]cinnoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N4 O2" _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 244.249 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JY4 _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 6MSA _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 JY4 C4 C1 C 0 1 Y N N -19.485 11.368 -35.425 1.825 -0.096 -0.002 C4 JY4 1 JY4 C5 C2 C 0 1 Y N N -20.371 12.797 -33.784 -0.178 1.335 -0.000 C5 JY4 2 JY4 C6 C3 C 0 1 Y N N -21.341 14.532 -35.745 -1.849 -0.900 -0.002 C6 JY4 3 JY4 C7 C4 C 0 1 Y N N -21.541 14.798 -34.403 -2.390 0.390 0.001 C7 JY4 4 JY4 C8 C5 C 0 1 Y N N -19.011 10.599 -36.525 2.735 -1.118 0.002 C8 JY4 5 JY4 C10 C6 C 0 1 N N N -19.120 10.842 -37.963 2.414 -2.591 0.008 C10 JY4 6 JY4 C1 C7 C 0 1 Y N N -20.646 13.392 -36.110 -0.479 -1.081 -0.002 C1 JY4 7 JY4 C11 C8 C 0 1 N N N -21.606 15.009 -38.008 -2.055 -3.269 -0.004 C11 JY4 8 JY4 C12 C9 C 0 1 N N N -22.090 16.308 -32.712 -4.232 1.894 0.005 C12 JY4 9 JY4 C2 C10 C 0 1 Y N N -21.066 13.932 -33.436 -1.571 1.496 -0.000 C2 JY4 10 JY4 C3 C11 C 0 1 Y N N -20.171 12.539 -35.132 0.361 0.026 -0.002 C3 JY4 11 JY4 C9 C12 C 0 1 Y N N -19.072 10.630 -34.331 2.594 1.161 -0.001 C9 JY4 12 JY4 N13 N1 N 0 1 Y N N -19.935 11.980 -32.818 0.642 2.398 -0.001 N13 JY4 13 JY4 N14 N2 N 0 1 Y N N -18.357 9.497 -36.151 3.965 -0.576 -0.001 N14 JY4 14 JY4 N15 N3 N 0 1 Y N N -19.298 10.925 -33.051 1.921 2.326 -0.001 N15 JY4 15 JY4 N16 N4 N 0 1 Y N N -18.417 9.537 -34.813 3.867 0.820 -0.001 N16 JY4 16 JY4 O17 O1 O 0 1 N N N -21.863 15.444 -36.672 -2.673 -1.980 -0.001 O17 JY4 17 JY4 O18 O2 O 0 1 N N N -22.252 15.939 -34.083 -3.740 0.553 0.001 O18 JY4 18 JY4 H1 H1 H 0 1 N N N -20.038 10.373 -38.346 2.337 -2.942 1.037 H1 JY4 19 JY4 H2 H2 H 0 1 N N N -19.157 11.925 -38.150 1.467 -2.759 -0.505 H2 JY4 20 JY4 H3 H3 H 0 1 N N N -18.247 10.411 -38.475 3.206 -3.138 -0.503 H3 JY4 21 JY4 H4 H4 H 0 1 N N N -20.476 13.170 -37.153 -0.063 -2.078 -0.003 H4 JY4 22 JY4 H5 H5 H 0 1 N N N -22.023 15.738 -38.718 -1.438 -3.373 -0.897 H5 JY4 23 JY4 H6 H6 H 0 1 N N N -20.520 14.926 -38.164 -1.432 -3.375 0.883 H6 JY4 24 JY4 H7 H7 H 0 1 N N N -22.076 14.028 -38.171 -2.825 -4.041 -0.002 H7 JY4 25 JY4 H8 H8 H 0 1 N N N -22.672 17.218 -32.505 -3.875 2.409 0.896 H8 JY4 26 JY4 H9 H9 H 0 1 N N N -22.447 15.491 -32.068 -3.874 2.415 -0.884 H9 JY4 27 JY4 H10 H10 H 0 1 N N N -21.026 16.499 -32.507 -5.322 1.882 0.004 H10 JY4 28 JY4 H11 H11 H 0 1 N N N -21.243 14.149 -32.393 -2.000 2.487 -0.001 H11 JY4 29 JY4 H12 H12 H 0 1 N N N -17.925 8.806 -36.731 4.796 -1.077 0.002 H12 JY4 30 # 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 JY4 C11 O17 SING N N 1 JY4 C10 C8 SING N N 2 JY4 O17 C6 SING N N 3 JY4 C8 N14 SING Y N 4 JY4 C8 C4 DOUB Y N 5 JY4 N14 N16 SING Y N 6 JY4 C1 C6 DOUB Y N 7 JY4 C1 C3 SING Y N 8 JY4 C6 C7 SING Y N 9 JY4 C4 C3 SING Y N 10 JY4 C4 C9 SING Y N 11 JY4 C3 C5 DOUB Y N 12 JY4 N16 C9 DOUB Y N 13 JY4 C7 O18 SING N N 14 JY4 C7 C2 DOUB Y N 15 JY4 C9 N15 SING Y N 16 JY4 O18 C12 SING N N 17 JY4 C5 C2 SING Y N 18 JY4 C5 N13 SING Y N 19 JY4 N15 N13 DOUB Y N 20 JY4 C10 H1 SING N N 21 JY4 C10 H2 SING N N 22 JY4 C10 H3 SING N N 23 JY4 C1 H4 SING N N 24 JY4 C11 H5 SING N N 25 JY4 C11 H6 SING N N 26 JY4 C11 H7 SING N N 27 JY4 C12 H8 SING N N 28 JY4 C12 H9 SING N N 29 JY4 C12 H10 SING N N 30 JY4 C2 H11 SING N N 31 JY4 N14 H12 SING N N 32 # 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 JY4 SMILES ACDLabs 12.01 "c23c1c(cc(c(c1)OC)OC)nnc2nnc3C" JY4 InChI InChI 1.03 "InChI=1S/C12H12N4O2/c1-6-11-7-4-9(17-2)10(18-3)5-8(7)14-16-12(11)15-13-6/h4-5H,1-3H3,(H,13,15,16)" JY4 InChIKey InChI 1.03 NOAZBIGPIKIKDQ-UHFFFAOYSA-N JY4 SMILES_CANONICAL CACTVS 3.385 "COc1cc2nnc3n[nH]c(C)c3c2cc1OC" JY4 SMILES CACTVS 3.385 "COc1cc2nnc3n[nH]c(C)c3c2cc1OC" JY4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c3cc(c(cc3nnc2n[nH]1)OC)OC" JY4 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c3cc(c(cc3nnc2n[nH]1)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 JY4 "SYSTEMATIC NAME" ACDLabs 12.01 "7,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]cinnoline" JY4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7,8-dimethoxy-1-methyl-2~{H}-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 JY4 "Create component" 2018-10-17 RCSB JY4 "Initial release" 2019-01-09 RCSB #