data_2GA # _chem_comp.id 2GA _chem_comp.name "2-[(3,5-DIMETHYL-1H-PYRAZOL-4-YL)SULFANYL]-5-METHYLSULFANYL-1,3,4-THIADIAZOLE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 N4 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-25 _chem_comp.pdbx_modified_date 2011-06-10 _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 258.387 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2GA _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 2YE7 _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 2GA C14 C14 C 0 1 N N N 31.683 12.474 22.259 -2.666 0.047 -2.537 C14 2GA 1 2GA C10 C10 C 0 1 Y N N 31.938 11.824 23.620 -2.964 0.393 -1.101 C10 2GA 2 2GA N4 N4 N 0 1 Y N N 31.068 11.747 24.631 -3.804 1.370 -0.668 N4 2GA 3 2GA N8 N8 N 0 1 Y N N 31.582 11.158 25.597 -3.793 1.357 0.733 N8 2GA 4 2GA C9 C9 C 0 1 Y N N 32.834 10.796 25.305 -2.980 0.411 1.130 C9 2GA 5 2GA C13 C13 C 0 1 N N N 33.797 10.050 26.232 -2.674 0.055 2.562 C13 2GA 6 2GA C1 C1 C 0 1 Y N N 33.104 11.213 24.021 -2.447 -0.218 -0.004 C1 2GA 7 2GA S11 S11 S 0 1 N N N 34.585 11.014 23.111 -1.305 -1.560 -0.006 S11 2GA 8 2GA C2 C2 C 0 1 Y N N 35.596 12.197 23.912 0.259 -0.750 -0.003 C2 2GA 9 2GA S3 S3 S 0 1 Y N N 35.082 13.674 24.507 1.825 -1.554 -0.004 S3 2GA 10 2GA N5 N5 N 0 1 Y N N 36.910 12.069 24.149 0.440 0.534 -0.006 N5 2GA 11 2GA N7 N7 N 0 1 Y N N 37.445 13.032 24.735 1.753 0.951 -0.003 N7 2GA 12 2GA C6 C6 C 0 1 Y N N 36.624 14.048 25.038 2.641 0.005 -0.000 C6 2GA 13 2GA S12 S12 S 0 1 N N N 37.089 15.524 25.856 4.387 0.244 0.002 S12 2GA 14 2GA C15 C15 C 0 1 N N N 38.865 15.516 25.974 4.551 2.051 0.005 C15 2GA 15 2GA H141 H141 H 0 0 N N N 31.969 13.535 22.300 -1.815 0.633 -2.883 H141 2GA 16 2GA H142 H142 H 0 0 N N N 32.281 11.962 21.491 -2.432 -1.015 -2.614 H142 2GA 17 2GA H143 H143 H 0 0 N N N 30.615 12.392 22.008 -3.537 0.272 -3.153 H143 2GA 18 2GA H4 H4 H 0 1 N N N 30.137 12.111 24.613 -4.319 1.970 -1.229 H4 2GA 19 2GA H131 H131 H 0 0 N N N 33.301 9.850 27.193 -3.380 -0.700 2.908 H131 2GA 20 2GA H132 H132 H 0 0 N N N 34.090 9.098 25.766 -1.660 -0.338 2.630 H132 2GA 21 2GA H133 H133 H 0 0 N N N 34.692 10.666 26.403 -2.762 0.946 3.185 H133 2GA 22 2GA H151 H151 H 0 0 N N N 39.203 16.430 26.484 4.073 2.461 -0.885 H151 2GA 23 2GA H152 H152 H 0 0 N N N 39.190 14.635 26.547 4.072 2.457 0.896 H152 2GA 24 2GA H153 H153 H 0 0 N N N 39.299 15.478 24.964 5.608 2.319 0.006 H153 2GA 25 # 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 2GA C14 C10 SING N N 1 2GA C10 N4 SING Y N 2 2GA C10 C1 DOUB Y N 3 2GA N4 N8 SING Y N 4 2GA N8 C9 DOUB Y N 5 2GA C9 C13 SING N N 6 2GA C9 C1 SING Y N 7 2GA C1 S11 SING N N 8 2GA S11 C2 SING N N 9 2GA C2 S3 SING Y N 10 2GA C2 N5 DOUB Y N 11 2GA S3 C6 SING Y N 12 2GA N5 N7 SING Y N 13 2GA N7 C6 DOUB Y N 14 2GA C6 S12 SING N N 15 2GA S12 C15 SING N N 16 2GA C14 H141 SING N N 17 2GA C14 H142 SING N N 18 2GA C14 H143 SING N N 19 2GA N4 H4 SING N N 20 2GA C13 H131 SING N N 21 2GA C13 H132 SING N N 22 2GA C13 H133 SING N N 23 2GA C15 H151 SING N N 24 2GA C15 H152 SING N N 25 2GA C15 H153 SING N N 26 # 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 2GA SMILES ACDLabs 12.01 "n2c(c(Sc1nnc(SC)s1)c(n2)C)C" 2GA SMILES_CANONICAL CACTVS 3.370 "CSc1sc(Sc2c(C)[nH]nc2C)nn1" 2GA SMILES CACTVS 3.370 "CSc1sc(Sc2c(C)[nH]nc2C)nn1" 2GA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1c(c(n[nH]1)C)Sc2nnc(s2)SC" 2GA SMILES "OpenEye OEToolkits" 1.7.0 "Cc1c(c(n[nH]1)C)Sc2nnc(s2)SC" 2GA InChI InChI 1.03 "InChI=1S/C8H10N4S3/c1-4-6(5(2)10-9-4)14-8-12-11-7(13-3)15-8/h1-3H3,(H,9,10)" 2GA InChIKey InChI 1.03 PNARKDACJAPELK-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 2GA "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-5-(methylsulfanyl)-1,3,4-thiadiazole" 2GA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2GA "Create component" 2011-03-25 EBI 2GA "Modify aromatic_flag" 2011-06-04 RCSB 2GA "Modify descriptor" 2011-06-04 RCSB #