data_5GC # _chem_comp.id 5GC _chem_comp.name "5-(methylsulfanyl)-4-(propan-2-ylsulfonyl)-1H-pyrazol-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H13 N3 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-23 _chem_comp.pdbx_modified_date 2016-09-23 _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 235.327 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5GC _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 5DR0 _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 5GC C4 C1 C 0 1 Y N N -12.757 0.999 -0.830 -0.248 2.099 0.223 C4 5GC 1 5GC C5 C2 C 0 1 Y N N -10.874 1.655 0.204 -1.411 0.206 -0.003 C5 5GC 2 5GC C6 C3 C 0 1 N N N -8.191 1.704 0.571 -3.641 -1.486 0.014 C6 5GC 3 5GC N1 N1 N 0 1 Y N N -10.516 0.952 -0.831 -2.250 1.200 0.391 N1 5GC 4 5GC N2 N2 N 0 1 N N N -14.009 0.758 -1.213 0.817 3.007 0.239 N2 5GC 5 5GC O1 O1 O 0 1 N N N -12.485 2.588 2.712 2.139 0.879 -1.129 O1 5GC 6 5GC S S1 S 0 1 N N N -13.268 2.507 1.507 1.299 -0.126 -0.577 S 5GC 7 5GC O O2 O 0 1 N N N -14.532 1.823 1.553 0.828 -1.205 -1.372 O 5GC 8 5GC C1 C4 C 0 1 N N N -13.552 4.167 0.915 1.984 -0.739 0.987 C1 5GC 9 5GC C2 C5 C 0 1 N N N -12.286 4.996 1.015 0.967 -1.661 1.663 C2 5GC 10 5GC C C6 C 0 1 N N N -14.127 4.129 -0.490 3.272 -1.517 0.710 C 5GC 11 5GC C3 C7 C 0 1 Y N N -12.297 1.738 0.285 -0.163 0.739 -0.108 C3 5GC 12 5GC S1 S2 S 0 1 N N N -9.699 2.318 1.310 -1.857 -1.472 -0.309 S1 5GC 13 5GC N N3 N 0 1 Y N N -11.662 0.552 -1.454 -1.496 2.373 0.521 N 5GC 14 5GC H1 H1 H 0 1 N N N -7.328 2.042 1.163 -3.826 -1.185 1.045 H1 5GC 15 5GC H2 H2 H 0 1 N N N -8.214 0.604 0.551 -4.139 -0.790 -0.662 H2 5GC 16 5GC H3 H3 H 0 1 N N N -8.103 2.088 -0.456 -4.032 -2.490 -0.147 H3 5GC 17 5GC H4 H4 H 0 1 N N N -9.580 0.745 -1.115 -3.203 1.113 0.548 H4 5GC 18 5GC H5 H5 H 0 1 N N N -14.003 0.192 -2.038 1.711 2.711 0.007 H5 5GC 19 5GC H6 H6 H 0 1 N N N -14.494 0.277 -0.483 0.661 3.933 0.482 H6 5GC 20 5GC H7 H7 H 0 1 N N N -14.306 4.598 1.590 2.202 0.103 1.643 H7 5GC 21 5GC H8 H8 H 0 1 N N N -11.920 4.984 2.052 0.748 -2.504 1.006 H8 5GC 22 5GC H9 H9 H 0 1 N N N -11.518 4.573 0.351 1.378 -2.030 2.602 H9 5GC 23 5GC H10 H10 H 0 1 N N N -12.501 6.032 0.714 0.049 -1.107 1.860 H10 5GC 24 5GC H11 H11 H 0 1 N N N -15.040 3.515 -0.497 3.054 -2.359 0.054 H11 5GC 25 5GC H12 H12 H 0 1 N N N -14.371 5.152 -0.814 3.997 -0.860 0.229 H12 5GC 26 5GC H13 H13 H 0 1 N N N -13.387 3.693 -1.177 3.684 -1.885 1.650 H13 5GC 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 5GC N N1 SING Y N 1 5GC N C4 DOUB Y N 2 5GC N2 C4 SING N N 3 5GC N1 C5 SING Y N 4 5GC C4 C3 SING Y N 5 5GC C C1 SING N N 6 5GC C5 C3 DOUB Y N 7 5GC C5 S1 SING N N 8 5GC C3 S SING N N 9 5GC C6 S1 SING N N 10 5GC C1 C2 SING N N 11 5GC C1 S SING N N 12 5GC S O DOUB N N 13 5GC S O1 DOUB N N 14 5GC C6 H1 SING N N 15 5GC C6 H2 SING N N 16 5GC C6 H3 SING N N 17 5GC N1 H4 SING N N 18 5GC N2 H5 SING N N 19 5GC N2 H6 SING N N 20 5GC C1 H7 SING N N 21 5GC C2 H8 SING N N 22 5GC C2 H9 SING N N 23 5GC C2 H10 SING N N 24 5GC C H11 SING N N 25 5GC C H12 SING N N 26 5GC C H13 SING N N 27 # 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 5GC SMILES ACDLabs 12.01 "c1(c(c(SC)nn1)S(=O)(=O)C(C)C)N" 5GC InChI InChI 1.03 "InChI=1S/C7H13N3O2S2/c1-4(2)14(11,12)5-6(8)9-10-7(5)13-3/h4H,1-3H3,(H3,8,9,10)" 5GC InChIKey InChI 1.03 SEBINQGTUBTFET-UHFFFAOYSA-N 5GC SMILES_CANONICAL CACTVS 3.385 "CSc1[nH]nc(N)c1[S](=O)(=O)C(C)C" 5GC SMILES CACTVS 3.385 "CSc1[nH]nc(N)c1[S](=O)(=O)C(C)C" 5GC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)S(=O)(=O)c1c(n[nH]c1SC)N" 5GC SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)S(=O)(=O)c1c(n[nH]c1SC)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 5GC "SYSTEMATIC NAME" ACDLabs 12.01 "5-(methylsulfanyl)-4-(propan-2-ylsulfonyl)-1H-pyrazol-3-amine" 5GC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 5-methylsulfanyl-4-propan-2-ylsulfonyl-1H-pyrazol-3-amine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5GC "Create component" 2015-09-23 EBI 5GC "Initial release" 2016-09-28 RCSB #