data_GVY # _chem_comp.id GVY _chem_comp.name "4-(5-amino-1,3,4-thiadiazol-2-yl)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 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 2018-06-01 _chem_comp.pdbx_modified_date 2019-04-05 _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 193.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GVY _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 5QI8 _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 GVY N1 N1 N 0 1 Y N N 21.680 23.726 24.576 1.454 1.345 0.001 N1 GVY 1 GVY N3 N2 N 0 1 N N N 22.263 23.120 27.977 4.583 -0.247 0.010 N3 GVY 2 GVY C4 C1 C 0 1 Y N N 17.590 21.962 22.689 -2.869 1.184 -0.014 C4 GVY 3 GVY C5 C2 C 0 1 Y N N 18.501 22.117 23.711 -1.494 1.288 -0.009 C5 GVY 4 GVY C6 C3 C 0 1 Y N N 19.553 23.019 23.609 -0.709 0.133 -0.008 C6 GVY 5 GVY C7 C4 C 0 1 Y N N 20.511 23.178 24.710 0.765 0.240 -0.002 C7 GVY 6 GVY C8 C5 C 0 1 Y N N 21.734 23.284 26.756 3.231 0.056 0.006 C8 GVY 7 GVY C1 C6 C 0 1 Y N N 19.663 23.771 22.444 -1.320 -1.122 -0.011 C1 GVY 8 GVY C2 C7 C 0 1 Y N N 18.756 23.626 21.414 -2.695 -1.217 -0.016 C2 GVY 9 GVY C3 C8 C 0 1 Y N N 17.711 22.718 21.531 -3.473 -0.066 -0.012 C3 GVY 10 GVY N2 N3 N 0 1 Y N N 22.331 23.915 25.778 2.712 1.252 0.006 N2 GVY 11 GVY S1 S1 S 0 1 Y N N 20.170 22.662 26.331 1.904 -1.108 0.000 S1 GVY 12 GVY O1 O1 O 0 1 N N N 16.809 22.567 20.516 -4.828 -0.164 -0.017 O1 GVY 13 GVY H1 H1 H 0 1 N N N 23.165 23.550 28.010 5.240 0.467 0.012 H1 GVY 14 GVY H2 H2 H 0 1 N N N 21.666 23.544 28.658 4.873 -1.173 0.009 H2 GVY 15 GVY H3 H3 H 0 1 N N N 16.782 21.252 22.789 -3.477 2.077 -0.015 H3 GVY 16 GVY H4 H4 H 0 1 N N N 18.395 21.526 24.609 -1.025 2.261 -0.007 H4 GVY 17 GVY H5 H5 H 0 1 N N N 20.472 24.480 22.344 -0.716 -2.017 -0.011 H5 GVY 18 GVY H6 H6 H 0 1 N N N 18.859 24.218 20.517 -3.169 -2.187 -0.015 H6 GVY 19 GVY H7 H7 H 0 1 N N N 16.166 21.911 20.758 -5.223 -0.197 0.865 H7 GVY 20 # # 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 GVY O1 C3 SING N N 1 GVY C2 C3 DOUB Y N 2 GVY C2 C1 SING Y N 3 GVY C3 C4 SING Y N 4 GVY C1 C6 DOUB Y N 5 GVY C4 C5 DOUB Y N 6 GVY C6 C5 SING Y N 7 GVY C6 C7 SING N N 8 GVY N1 C7 DOUB Y N 9 GVY N1 N2 SING Y N 10 GVY C7 S1 SING Y N 11 GVY N2 C8 DOUB Y N 12 GVY S1 C8 SING Y N 13 GVY C8 N3 SING N N 14 GVY N3 H1 SING N N 15 GVY N3 H2 SING N N 16 GVY C4 H3 SING N N 17 GVY C5 H4 SING N N 18 GVY C1 H5 SING N N 19 GVY C2 H6 SING N N 20 GVY O1 H7 SING N N 21 # # 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 GVY SMILES ACDLabs 12.01 "n2c(c1ccc(cc1)O)sc(N)n2" GVY InChI InChI 1.03 "InChI=1S/C8H7N3OS/c9-8-11-10-7(13-8)5-1-3-6(12)4-2-5/h1-4,12H,(H2,9,11)" GVY InChIKey InChI 1.03 ZLHDTOUWXDZDGO-UHFFFAOYSA-N GVY SMILES_CANONICAL CACTVS 3.385 "Nc1sc(nn1)c2ccc(O)cc2" GVY SMILES CACTVS 3.385 "Nc1sc(nn1)c2ccc(O)cc2" GVY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2nnc(s2)N)O" GVY SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2nnc(s2)N)O" # # 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 GVY "SYSTEMATIC NAME" ACDLabs 12.01 "4-(5-amino-1,3,4-thiadiazol-2-yl)phenol" GVY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(5-azanyl-1,3,4-thiadiazol-2-yl)phenol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GVY "Create component" 2018-06-01 RCSB GVY "Other modification" 2019-03-26 RCSB GVY "Initial release" 2019-04-10 RCSB ##