data_D8G # _chem_comp.id D8G _chem_comp.name "6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 F N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-24 _chem_comp.pdbx_modified_date 2011-06-04 _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 327.376 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D8G _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 3H6O _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 D8G OAC OAC O 0 1 N N N 15.992 -14.579 31.987 -0.962 -2.071 -0.918 OAC D8G 1 D8G CAQ CAQ C 0 1 N N N 15.935 -13.551 31.309 -0.536 -0.929 -0.860 CAQ D8G 2 D8G CAU CAU C 0 1 Y N N 16.897 -12.545 31.458 0.805 -0.684 -0.494 CAU D8G 3 D8G NAV NAV N 0 1 Y N N 17.987 -12.354 32.217 1.853 -1.504 -0.152 NAV D8G 4 D8G CAB CAB C 0 1 N N N 18.506 -13.302 33.217 1.790 -2.966 -0.090 CAB D8G 5 D8G CAS CAS C 0 1 Y N N 18.570 -11.179 31.962 2.987 -0.740 0.126 CAS D8G 6 D8G CAJ CAJ C 0 1 Y N N 19.627 -10.422 32.343 4.320 -0.928 0.513 CAJ D8G 7 D8G CAN CAN C 0 1 Y N N 19.726 -9.247 31.702 5.040 0.178 0.655 CAN D8G 8 D8G CAA CAA C 0 1 N N N 20.829 -8.211 31.951 6.490 0.215 1.062 CAA D8G 9 D8G SAM SAM S 0 1 Y N N 18.466 -9.098 30.592 4.062 1.593 0.300 SAM D8G 10 D8G CAT CAT C 0 1 Y N N 17.792 -10.571 30.956 2.659 0.587 -0.040 CAT D8G 11 D8G CAR CAR C 0 1 Y N N 16.764 -11.430 30.655 1.252 0.639 -0.441 CAR D8G 12 D8G CAI CAI C 0 1 N N N 15.707 -11.348 29.759 0.362 1.692 -0.752 CAI D8G 13 D8G NAL NAL N 0 1 N N N 14.827 -12.330 29.655 -0.870 1.428 -1.086 NAL D8G 14 D8G NAW NAW N 0 1 N N N 14.887 -13.359 30.346 -1.340 0.114 -1.151 NAW D8G 15 D8G CAK CAK C 0 1 N N N 13.847 -14.394 30.114 -2.733 -0.135 -1.532 CAK D8G 16 D8G CAP CAP C 0 1 Y N N 14.523 -15.448 29.235 -3.596 -0.151 -0.296 CAP D8G 17 D8G CAH CAH C 0 1 Y N N 14.763 -15.161 27.880 -3.977 -1.354 0.266 CAH D8G 18 D8G CAF CAF C 0 1 Y N N 15.397 -16.100 27.068 -4.769 -1.369 1.399 CAF D8G 19 D8G CAE CAE C 0 1 Y N N 15.813 -17.328 27.598 -5.181 -0.180 1.971 CAE D8G 20 D8G CAG CAG C 0 1 Y N N 15.588 -17.620 28.947 -4.801 1.025 1.411 CAG D8G 21 D8G CAO CAO C 0 1 Y N N 14.945 -16.668 29.752 -4.003 1.041 0.280 CAO D8G 22 D8G FAD FAD F 0 1 N N N 14.713 -16.902 31.049 -3.626 2.218 -0.265 FAD D8G 23 D8G HAB HAB H 0 1 N N N 18.635 -14.291 32.753 2.053 -3.383 -1.062 HAB D8G 24 D8G HABA HABA H 0 0 N N N 19.476 -12.944 33.593 2.490 -3.328 0.663 HABA D8G 25 D8G HABB HABB H 0 0 N N N 17.794 -13.380 34.052 0.779 -3.275 0.176 HABB D8G 26 D8G HAJ HAJ H 0 1 N N N 20.331 -10.738 33.099 4.736 -1.909 0.685 HAJ D8G 27 D8G HAA HAA H 0 1 N N N 21.321 -7.963 30.999 7.118 0.169 0.172 HAA D8G 28 D8G HAAA HAAA H 0 0 N N N 20.387 -7.301 32.383 6.693 1.139 1.603 HAAA D8G 29 D8G HAAB HAAB H 0 0 N N N 21.570 -8.626 32.650 6.709 -0.638 1.705 HAAB D8G 30 D8G HAI HAI H 0 1 N N N 15.602 -10.470 29.138 0.702 2.716 -0.711 HAI D8G 31 D8G HAK HAK H 0 1 N N N 13.509 -14.832 31.065 -3.073 0.654 -2.202 HAK D8G 32 D8G HAKA HAKA H 0 0 N N N 12.950 -13.974 29.635 -2.805 -1.098 -2.037 HAKA D8G 33 D8G HAH HAH H 0 1 N N N 14.456 -14.211 27.467 -3.657 -2.284 -0.181 HAH D8G 34 D8G HAF HAF H 0 1 N N N 15.568 -15.880 26.025 -5.067 -2.310 1.837 HAF D8G 35 D8G HAE HAE H 0 1 N N N 16.308 -18.050 26.965 -5.799 -0.192 2.856 HAE D8G 36 D8G HAG HAG H 0 1 N N N 15.905 -18.565 29.363 -5.123 1.954 1.858 HAG D8G 37 # 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 D8G CAQ OAC DOUB N N 1 D8G NAW CAQ SING N N 2 D8G CAQ CAU SING N N 3 D8G CAR CAU DOUB Y N 4 D8G CAU NAV SING Y N 5 D8G CAS NAV SING Y N 6 D8G NAV CAB SING N N 7 D8G CAB HAB SING N N 8 D8G CAB HABA SING N N 9 D8G CAB HABB SING N N 10 D8G CAT CAS DOUB Y N 11 D8G CAS CAJ SING Y N 12 D8G CAN CAJ DOUB Y N 13 D8G CAJ HAJ SING N N 14 D8G SAM CAN SING Y N 15 D8G CAN CAA SING N N 16 D8G CAA HAA SING N N 17 D8G CAA HAAA SING N N 18 D8G CAA HAAB SING N N 19 D8G SAM CAT SING Y N 20 D8G CAR CAT SING Y N 21 D8G CAI CAR SING N N 22 D8G NAL CAI DOUB N N 23 D8G CAI HAI SING N N 24 D8G NAL NAW SING N N 25 D8G CAK NAW SING N N 26 D8G CAP CAK SING N N 27 D8G CAK HAK SING N N 28 D8G CAK HAKA SING N N 29 D8G CAH CAP DOUB Y N 30 D8G CAP CAO SING Y N 31 D8G CAF CAH SING Y N 32 D8G CAH HAH SING N N 33 D8G CAF CAE DOUB Y N 34 D8G CAF HAF SING N N 35 D8G CAE CAG SING Y N 36 D8G CAE HAE SING N N 37 D8G CAG CAO DOUB Y N 38 D8G CAG HAG SING N N 39 D8G CAO FAD SING N N 40 # 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 D8G SMILES ACDLabs 10.04 "Fc1ccccc1CN2N=Cc4c(C2=O)n(c3c4sc(c3)C)C" D8G SMILES_CANONICAL CACTVS 3.341 "Cn1c2cc(C)sc2c3C=NN(Cc4ccccc4F)C(=O)c13" D8G SMILES CACTVS 3.341 "Cn1c2cc(C)sc2c3C=NN(Cc4ccccc4F)C(=O)c13" D8G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc2c(s1)c3c(n2C)C(=O)N(N=C3)Cc4ccccc4F" D8G SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc2c(s1)c3c(n2C)C(=O)N(N=C3)Cc4ccccc4F" D8G InChI InChI 1.03 "InChI=1S/C17H14FN3OS/c1-10-7-14-16(23-10)12-8-19-21(17(22)15(12)20(14)2)9-11-5-3-4-6-13(11)18/h3-8H,9H2,1-2H3" D8G InChIKey InChI 1.03 IEWYEWDDQWYJLU-UHFFFAOYSA-N # 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 D8G "SYSTEMATIC NAME" ACDLabs 10.04 "6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D8G "Create component" 2009-04-24 RCSB D8G "Modify aromatic_flag" 2011-06-04 RCSB D8G "Modify descriptor" 2011-06-04 RCSB #