data_7B3 # _chem_comp.id 7B3 _chem_comp.name "4-methoxy-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-27 _chem_comp.pdbx_modified_date 2017-08-04 _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 191.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7B3 _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 5LWT _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 7B3 C4 C1 C 0 1 Y N N -10.210 4.690 1.950 -1.926 -0.676 -0.002 C4 7B3 1 7B3 C5 C2 C 0 1 N N N -10.106 5.934 2.781 -3.113 -1.605 -0.002 C5 7B3 2 7B3 C6 C3 C 0 1 N N N -7.817 3.956 2.249 -3.223 1.459 0.002 C6 7B3 3 7B3 N1 N1 N 0 1 Y N N -13.538 4.085 0.428 1.430 -2.222 0.001 N1 7B3 4 7B3 C7 C4 C 0 1 Y N N -9.607 2.759 0.896 -0.743 1.217 -0.001 C7 7B3 5 7B3 C8 C5 C 0 1 N N N -8.752 1.617 0.433 -0.423 2.689 0.000 C8 7B3 6 7B3 N2 N2 N 0 1 Y N N -9.171 3.802 1.724 -1.982 0.680 -0.000 N2 7B3 7 7B3 C9 C6 C 0 1 Y N N -10.954 3.027 0.608 0.174 0.201 -0.000 C9 7B3 8 7B3 C1 C7 C 0 1 Y N N -12.016 2.461 -0.140 1.627 0.063 -0.000 C1 7B3 9 7B3 O O1 O 0 1 N N N -11.724 1.363 -0.848 2.432 1.152 -0.001 O 7B3 10 7B3 C C8 C 0 1 N N N -12.762 0.798 -1.641 3.841 0.918 -0.001 C 7B3 11 7B3 C3 C9 C 0 1 Y N N -11.313 4.205 1.253 -0.611 -1.058 0.001 C3 7B3 12 7B3 C2 C10 C 0 1 Y N N -12.609 4.695 1.128 0.123 -2.265 0.002 C2 7B3 13 7B3 N N3 N 0 1 Y N N -13.237 2.949 -0.220 2.132 -1.155 -0.000 N 7B3 14 7B3 H1 H1 H 0 1 N N N -10.366 5.701 3.824 -3.400 -1.828 -1.029 H1 7B3 15 7B3 H2 H2 H 0 1 N N N -9.077 6.319 2.737 -2.849 -2.531 0.510 H2 7B3 16 7B3 H3 H3 H 0 1 N N N -10.799 6.694 2.391 -3.947 -1.130 0.514 H3 7B3 17 7B3 H4 H4 H 0 1 N N N -7.764 4.864 2.868 -3.532 1.654 -1.025 H4 7B3 18 7B3 H5 H5 H 0 1 N N N -7.560 3.079 2.862 -4.003 0.898 0.516 H5 7B3 19 7B3 H6 H6 H 0 1 N N N -7.107 4.040 1.413 -3.057 2.405 0.518 H6 7B3 20 7B3 H7 H7 H 0 1 N N N -8.260 1.887 -0.513 -0.345 3.043 1.028 H7 7B3 21 7B3 H8 H8 H 0 1 N N N -7.988 1.399 1.194 0.524 2.855 -0.514 H8 7B3 22 7B3 H9 H9 H 0 1 N N N -9.380 0.727 0.279 -1.216 3.234 -0.513 H9 7B3 23 7B3 H10 H10 H 0 1 N N N -12.382 -0.092 -2.163 4.115 0.351 0.890 H10 7B3 24 7B3 H11 H11 H 0 1 N N N -13.604 0.511 -0.993 4.115 0.351 -0.891 H11 7B3 25 7B3 H12 H12 H 0 1 N N N -13.103 1.538 -2.379 4.368 1.872 -0.001 H12 7B3 26 7B3 H13 H13 H 0 1 N N N -12.862 5.618 1.629 -0.391 -3.215 0.002 H13 7B3 27 # 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 7B3 C O SING N N 1 7B3 O C1 SING N N 2 7B3 N C1 DOUB Y N 3 7B3 N N1 SING Y N 4 7B3 C1 C9 SING Y N 5 7B3 N1 C2 DOUB Y N 6 7B3 C8 C7 SING N N 7 7B3 C9 C7 DOUB Y N 8 7B3 C9 C3 SING Y N 9 7B3 C7 N2 SING Y N 10 7B3 C2 C3 SING Y N 11 7B3 C3 C4 DOUB Y N 12 7B3 N2 C4 SING Y N 13 7B3 N2 C6 SING N N 14 7B3 C4 C5 SING N N 15 7B3 C5 H1 SING N N 16 7B3 C5 H2 SING N N 17 7B3 C5 H3 SING N N 18 7B3 C6 H4 SING N N 19 7B3 C6 H5 SING N N 20 7B3 C6 H6 SING N N 21 7B3 C8 H7 SING N N 22 7B3 C8 H8 SING N N 23 7B3 C8 H9 SING N N 24 7B3 C H10 SING N N 25 7B3 C H11 SING N N 26 7B3 C H12 SING N N 27 7B3 C2 H13 SING N N 28 # 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 7B3 InChI InChI 1.03 "InChI=1S/C10H13N3O/c1-6-8-5-11-12-10(14-4)9(8)7(2)13(6)3/h5H,1-4H3" 7B3 InChIKey InChI 1.03 JBVFAOAKSYCBHG-UHFFFAOYSA-N 7B3 SMILES_CANONICAL CACTVS 3.385 "COc1nncc2c(C)n(C)c(C)c12" 7B3 SMILES CACTVS 3.385 "COc1nncc2c(C)n(C)c(C)c12" 7B3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2cnnc(c2c(n1C)C)OC" 7B3 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2cnnc(c2c(n1C)C)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 7B3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-methoxy-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7B3 "Create component" 2016-09-27 EBI 7B3 "Initial release" 2017-08-09 RCSB #