data_0DQ # _chem_comp.id 0DQ _chem_comp.name 4-phenyl-1,2,3-thiadiazol-5-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 N3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-12-16 _chem_comp.pdbx_modified_date 2023-11-03 _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 177.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0DQ _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 3UW4 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 0DQ N25 N25 N 0 1 N N N Y Y N -11.025 -7.118 -8.483 0.986 2.104 -0.464 N25 0DQ 1 0DQ C26 C26 C 0 1 Y N N N N N -11.593 -7.494 -9.684 1.353 0.796 -0.177 C26 0DQ 2 0DQ C27 C27 C 0 1 Y N N N N N -11.987 -6.814 -10.829 0.525 -0.284 0.062 C27 0DQ 3 0DQ N28 N28 N 0 1 Y N N N N N -12.435 -7.606 -11.806 1.152 -1.419 0.309 N28 0DQ 4 0DQ N29 N29 N 0 1 Y N N N N N -12.432 -8.875 -11.607 2.432 -1.430 0.308 N29 0DQ 5 0DQ S30 S30 S 0 1 Y N N N N N -11.804 -9.163 -10.039 2.945 0.149 -0.047 S30 0DQ 6 0DQ C31 C31 C 0 1 Y N N N N N -11.966 -5.340 -11.008 -0.953 -0.176 0.042 C31 0DQ 7 0DQ C32 C32 C 0 1 Y N N N N N -12.448 -4.481 -10.014 -1.726 -1.236 -0.432 C32 0DQ 8 0DQ C33 C33 C 0 1 Y N N N N N -12.421 -3.115 -10.234 -3.102 -1.130 -0.447 C33 0DQ 9 0DQ C34 C34 C 0 1 Y N N N N N -11.927 -2.599 -11.431 -3.715 0.025 0.005 C34 0DQ 10 0DQ C35 C35 C 0 1 Y N N N N N -11.449 -3.445 -12.420 -2.953 1.080 0.476 C35 0DQ 11 0DQ C36 C36 C 0 1 Y N N N N N -11.478 -4.818 -12.214 -1.577 0.983 0.503 C36 0DQ 12 0DQ H25 H25 H 0 1 N N N Y Y N -10.800 -7.934 -7.950 0.048 2.344 -0.515 H25 0DQ 13 0DQ H26 H26 H 0 1 N N N N N N -12.836 -4.879 -9.088 -1.249 -2.138 -0.786 H26 0DQ 14 0DQ H27 H27 H 0 1 N N N N N N -12.786 -2.443 -9.472 -3.701 -1.950 -0.814 H27 0DQ 15 0DQ H28 H28 H 0 1 N N N N N N -11.917 -1.531 -11.589 -4.792 0.104 -0.009 H28 0DQ 16 0DQ H29 H29 H 0 1 N N N N N N -11.058 -3.040 -13.342 -3.437 1.977 0.832 H29 0DQ 17 0DQ H30 H30 H 0 1 N N N N N N -11.123 -5.486 -12.985 -0.984 1.806 0.871 H30 0DQ 18 0DQ H2 H2 H 0 1 N Y N Y Y N -10.191 -6.594 -8.658 1.668 2.778 -0.609 H2 0DQ 19 # 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 0DQ C35 C36 DOUB Y N 1 0DQ C35 C34 SING Y N 2 0DQ C36 C31 SING Y N 3 0DQ N28 N29 DOUB Y N 4 0DQ N28 C27 SING Y N 5 0DQ N29 S30 SING Y N 6 0DQ C34 C33 DOUB Y N 7 0DQ C31 C27 SING N N 8 0DQ C31 C32 DOUB Y N 9 0DQ C27 C26 DOUB Y N 10 0DQ C33 C32 SING Y N 11 0DQ S30 C26 SING Y N 12 0DQ C26 N25 SING N N 13 0DQ N25 H25 SING N N 14 0DQ C32 H26 SING N N 15 0DQ C33 H27 SING N N 16 0DQ C34 H28 SING N N 17 0DQ C35 H29 SING N N 18 0DQ C36 H30 SING N N 19 0DQ N25 H2 SING N N 20 # 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 0DQ SMILES ACDLabs 12.01 "n1nsc(c1c2ccccc2)N" 0DQ InChI InChI 1.03 "InChI=1S/C8H7N3S/c9-8-7(10-11-12-8)6-4-2-1-3-5-6/h1-5H,9H2" 0DQ InChIKey InChI 1.03 VPHYLVGCMWSAEJ-UHFFFAOYSA-N 0DQ SMILES_CANONICAL CACTVS 3.370 Nc1snnc1c2ccccc2 0DQ SMILES CACTVS 3.370 Nc1snnc1c2ccccc2 0DQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2c(snn2)N" 0DQ SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2c(snn2)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 0DQ "SYSTEMATIC NAME" ACDLabs 12.01 4-phenyl-1,2,3-thiadiazol-5-amine 0DQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4-phenyl-1,2,3-thiadiazol-5-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 0DQ "Create component" 2011-12-16 RCSB 0DQ "Modify backbone" 2023-11-03 PDBE #