data_7B4 # _chem_comp.id 7B4 _chem_comp.name "4-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 Cl N3" _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 195.649 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7B4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5LWS _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 7B4 C4 C1 C 0 1 Y N N -9.385 2.784 0.831 -1.600 -0.232 -0.003 C4 7B4 1 7B4 C5 C2 C 0 1 Y N N -10.668 2.520 0.346 -0.220 0.067 -0.002 C5 7B4 2 7B4 C6 C3 C 0 1 Y N N -11.265 1.527 -0.442 0.569 1.188 -0.001 C6 7B4 3 7B4 N1 N1 N 0 1 Y N N -9.062 3.818 1.576 -1.973 -1.491 -0.002 N1 7B4 4 7B4 N2 N2 N 0 1 Y N N -12.607 1.881 -0.582 1.863 0.804 0.000 N2 7B4 5 7B4 CL CL1 CL 0 0 N N N -8.058 1.740 0.394 -2.781 1.040 0.003 CL 7B4 6 7B4 N N3 N 0 1 Y N N -10.007 4.712 1.898 -1.166 -2.482 -0.001 N 7B4 7 7B4 C3 C4 C 0 1 Y N N -11.247 4.540 1.462 0.140 -2.374 0.000 C3 7B4 8 7B4 C2 C5 C 0 1 Y N N -11.648 3.460 0.677 0.715 -1.085 -0.000 C2 7B4 9 7B4 C1 C6 C 0 1 Y N N -12.867 3.067 0.090 1.974 -0.542 0.001 C1 7B4 10 7B4 C C7 C 0 1 N N N -14.208 3.742 0.099 3.266 -1.318 0.002 C 7B4 11 7B4 H3 H3 H 0 1 N N N -11.988 5.278 1.730 0.765 -3.255 0.002 H3 7B4 12 7B4 H4 H4 H 0 1 N N N -14.795 3.381 0.956 3.577 -1.505 1.030 H4 7B4 13 7B4 H5 H5 H 0 1 N N N -14.070 4.830 0.182 3.119 -2.268 -0.512 H5 7B4 14 7B4 H6 H6 H 0 1 N N N -14.741 3.510 -0.835 4.036 -0.742 -0.512 H6 7B4 15 7B4 C7 C8 C 0 1 N N N ? ? ? 3.000 1.728 0.001 C7 7B4 16 7B4 C8 C9 C 0 1 N N N ? ? ? 0.074 2.611 -0.003 C8 7B4 17 7B4 H1 H1 H 0 1 N N N ? ? ? 3.281 1.958 1.029 H1 7B4 18 7B4 H2 H2 H 0 1 N N N ? ? ? 3.844 1.266 -0.512 H2 7B4 19 7B4 H7 H7 H 0 1 N N N ? ? ? 2.722 2.648 -0.513 H7 7B4 20 7B4 H8 H8 H 0 1 N N N ? ? ? -0.047 2.955 1.024 H8 7B4 21 7B4 H9 H9 H 0 1 N N N ? ? ? 0.795 3.246 -0.517 H9 7B4 22 7B4 H10 H10 H 0 1 N N N ? ? ? -0.886 2.661 -0.518 H10 7B4 23 # 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 7B4 N2 C6 SING Y N 1 7B4 N2 C1 SING Y N 2 7B4 C6 C5 DOUB Y N 3 7B4 C1 C SING N N 4 7B4 C1 C2 DOUB Y N 5 7B4 C5 C2 SING Y N 6 7B4 C5 C4 SING Y N 7 7B4 CL C4 SING N N 8 7B4 C2 C3 SING Y N 9 7B4 C4 N1 DOUB Y N 10 7B4 C3 N DOUB Y N 11 7B4 N1 N SING Y N 12 7B4 C3 H3 SING N N 13 7B4 C H4 SING N N 14 7B4 C H5 SING N N 15 7B4 C H6 SING N N 16 7B4 N2 C7 SING N N 17 7B4 C6 C8 SING N N 18 7B4 C7 H1 SING N N 19 7B4 C7 H2 SING N N 20 7B4 C7 H7 SING N N 21 7B4 C8 H8 SING N N 22 7B4 C8 H9 SING N N 23 7B4 C8 H10 SING N N 24 # 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 7B4 InChI InChI 1.03 "InChI=1S/C9H10ClN3/c1-5-7-4-11-12-9(10)8(7)6(2)13(5)3/h4H,1-3H3" 7B4 InChIKey InChI 1.03 RIVWEUYBKRJSIF-UHFFFAOYSA-N 7B4 SMILES_CANONICAL CACTVS 3.385 "Cn1c(C)c2cnnc(Cl)c2c1C" 7B4 SMILES CACTVS 3.385 "Cn1c(C)c2cnnc(Cl)c2c1C" 7B4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2cnnc(c2c(n1C)C)Cl" 7B4 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2cnnc(c2c(n1C)C)Cl" # 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 7B4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-chloranyl-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 7B4 "Create component" 2016-09-27 EBI 7B4 "Initial release" 2017-08-09 RCSB #