data_YS6 # _chem_comp.id YS6 _chem_comp.name 1-pyridin-4-ylthiourea _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 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 2016-03-12 _chem_comp.pdbx_modified_date 2016-03-25 _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 153.205 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YS6 _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 5FZB _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 YS6 S S S 0 1 N N N 88.972 65.605 15.696 1.685 -1.243 0.489 S YS6 1 YS6 C5 C5 C 0 1 N N N 89.074 64.289 14.651 1.884 0.366 -0.060 C5 YS6 2 YS6 N2 N2 N 0 1 N N N 90.028 63.384 14.762 3.121 0.857 -0.275 N2 YS6 3 YS6 N1 N1 N 0 1 N N N 88.168 64.123 13.665 0.803 1.140 -0.284 N1 YS6 4 YS6 C4 C4 C 0 1 Y N N 87.053 64.903 13.278 -0.477 0.597 -0.180 C4 YS6 5 YS6 C C C 0 1 Y N N 86.084 64.277 12.501 -1.511 1.314 0.422 C YS6 6 YS6 C3 C3 C 0 1 Y N N 86.910 66.264 13.543 -0.758 -0.673 -0.681 C3 YS6 7 YS6 C2 C2 C 0 1 Y N N 85.829 66.928 13.011 -2.038 -1.174 -0.558 C2 YS6 8 YS6 N N N 0 1 Y N N 84.897 66.343 12.250 -2.988 -0.467 0.023 N YS6 9 YS6 C1 C1 C 0 1 Y N N 85.047 65.034 12.013 -2.763 0.742 0.505 C1 YS6 10 YS6 H21N H21N H 0 0 N N N 90.717 63.469 15.482 3.898 0.298 -0.117 H21N YS6 11 YS6 H22N H22N H 0 0 N N N 90.062 62.613 14.126 3.233 1.768 -0.586 H22N YS6 12 YS6 H1 H1 H 0 1 N N N 88.310 63.304 13.110 0.916 2.075 -0.518 H1 YS6 13 YS6 H H H 0 1 N N N 86.146 63.220 12.286 -1.333 2.302 0.818 H YS6 14 YS6 H3 H3 H 0 1 N N N 87.632 66.786 14.153 0.015 -1.257 -1.158 H3 YS6 15 YS6 HA HA H 0 1 N N N 84.306 64.542 11.400 -3.570 1.289 0.970 HA YS6 16 YS6 H2 H2 H 0 1 N N N 85.727 67.983 13.220 -2.265 -2.157 -0.943 H2 YS6 17 # 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 YS6 S C5 DOUB N N 1 YS6 C5 N2 SING N N 2 YS6 C5 N1 SING N N 3 YS6 N1 C4 SING N N 4 YS6 C4 C SING Y N 5 YS6 C4 C3 DOUB Y N 6 YS6 C C1 DOUB Y N 7 YS6 C3 C2 SING Y N 8 YS6 C2 N DOUB Y N 9 YS6 N C1 SING Y N 10 YS6 N2 H21N SING N N 11 YS6 N2 H22N SING N N 12 YS6 N1 H1 SING N N 13 YS6 C H SING N N 14 YS6 C3 H3 SING N N 15 YS6 C1 HA SING N N 16 YS6 C2 H2 SING N N 17 # 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 YS6 InChI InChI 1.03 "InChI=1S/C6H7N3S/c7-6(10)9-5-1-3-8-4-2-5/h1-4H,(H3,7,8,9,10)" YS6 InChIKey InChI 1.03 HLOFIQOOOSRNFY-UHFFFAOYSA-N YS6 SMILES_CANONICAL CACTVS 3.385 "NC(=S)Nc1ccncc1" YS6 SMILES CACTVS 3.385 "NC(=S)Nc1ccncc1" YS6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cnccc1NC(=S)N" YS6 SMILES "OpenEye OEToolkits" 1.7.6 "c1cnccc1NC(=S)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 YS6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 1-pyridin-4-ylthiourea # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YS6 "Create component" 2016-03-12 EBI YS6 "Initial release" 2016-03-30 RCSB #