data_QGQ # _chem_comp.id QGQ _chem_comp.name "3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 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 2020-06-16 _chem_comp.pdbx_modified_date 2020-07-24 _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 235.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QGQ _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 6ZEL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 QGQ N1 N1 N 0 1 Y N N 30.036 15.459 -2.654 1.938 -0.009 -1.177 N1 QGQ 1 QGQ C4 C1 C 0 1 N N N 30.239 15.276 0.248 -0.835 -0.010 -0.641 C4 QGQ 2 QGQ C5 C2 C 0 1 Y N N 31.323 16.310 0.107 -2.294 -0.011 -0.264 C5 QGQ 3 QGQ C6 C3 C 0 1 Y N N 31.409 17.597 0.705 -3.140 1.103 -0.054 C6 QGQ 4 QGQ C7 C4 C 0 1 N N N 30.418 18.278 1.591 -2.760 2.557 -0.164 C7 QGQ 5 QGQ C8 C5 C 0 1 Y N N 32.478 16.187 -0.591 -3.101 -1.078 -0.053 C8 QGQ 6 QGQ C10 C6 C 0 1 Y N N 30.148 15.649 -3.971 3.141 -0.010 -1.715 C10 QGQ 7 QGQ C9 C7 C 0 1 N N N 33.018 15.132 -1.481 -2.716 -2.532 -0.144 C9 QGQ 8 QGQ O O1 O 0 1 Y N N 33.257 17.307 -0.428 -4.308 -0.586 0.258 O QGQ 9 QGQ N N2 N 0 1 Y N N 32.541 18.221 0.381 -4.310 0.623 0.252 N QGQ 10 QGQ S S1 S 0 1 N N N 28.599 15.710 -0.406 0.176 0.003 0.860 S QGQ 11 QGQ C3 C8 C 0 1 Y N N 28.869 15.835 -2.146 1.786 0.001 0.145 C3 QGQ 12 QGQ C2 C9 C 0 1 Y N N 27.802 16.325 -2.929 2.923 0.009 0.956 C2 QGQ 13 QGQ N2 N3 N 0 1 Y N N 29.256 16.179 -4.817 4.233 -0.004 -0.977 N2 QGQ 14 QGQ C1 C10 C 0 1 Y N N 28.065 16.521 -4.277 4.162 0.007 0.347 C1 QGQ 15 QGQ C C11 C 0 1 N N N 27.071 17.190 -5.184 5.420 0.015 1.177 C QGQ 16 QGQ H1 H1 H 0 1 N N N 30.123 15.060 1.320 -0.610 -0.904 -1.222 H1 QGQ 17 QGQ H2 H2 H 0 1 N N N 30.576 14.368 -0.274 -0.614 0.876 -1.236 H2 QGQ 18 QGQ H3 H3 H 0 1 N N N 30.796 19.273 1.869 -2.927 2.900 -1.186 H3 QGQ 19 QGQ H4 H4 H 0 1 N N N 29.462 18.385 1.057 -3.372 3.145 0.520 H4 QGQ 20 QGQ H5 H5 H 0 1 N N N 30.265 17.677 2.500 -1.708 2.679 0.093 H5 QGQ 21 QGQ H6 H6 H 0 1 N N N 31.082 15.333 -4.412 3.234 -0.018 -2.791 H6 QGQ 22 QGQ H7 H7 H 0 1 N N N 33.996 15.448 -1.873 -3.583 -3.153 0.084 H7 QGQ 23 QGQ H8 H8 H 0 1 N N N 33.136 14.198 -0.913 -2.367 -2.753 -1.153 H8 QGQ 24 QGQ H9 H9 H 0 1 N N N 32.323 14.967 -2.318 -1.920 -2.743 0.570 H9 QGQ 25 QGQ H10 H10 H 0 1 N N N 26.833 16.536 -2.502 2.835 0.017 2.032 H10 QGQ 26 QGQ H11 H11 H 0 1 N N N 27.504 17.294 -6.190 5.722 1.045 1.370 H11 QGQ 27 QGQ H12 H12 H 0 1 N N N 26.157 16.580 -5.240 5.234 -0.492 2.124 H12 QGQ 28 QGQ H13 H13 H 0 1 N N N 26.824 18.185 -4.786 6.214 -0.502 0.639 H13 QGQ 29 # # 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 QGQ C C1 SING N N 1 QGQ N2 C1 DOUB Y N 2 QGQ N2 C10 SING Y N 3 QGQ C1 C2 SING Y N 4 QGQ C10 N1 DOUB Y N 5 QGQ C2 C3 DOUB Y N 6 QGQ N1 C3 SING Y N 7 QGQ C3 S SING N N 8 QGQ C9 C8 SING N N 9 QGQ C8 O SING Y N 10 QGQ C8 C5 DOUB Y N 11 QGQ O N SING Y N 12 QGQ S C4 SING N N 13 QGQ C5 C4 SING N N 14 QGQ C5 C6 SING Y N 15 QGQ N C6 DOUB Y N 16 QGQ C6 C7 SING N N 17 QGQ C4 H1 SING N N 18 QGQ C4 H2 SING N N 19 QGQ C7 H3 SING N N 20 QGQ C7 H4 SING N N 21 QGQ C7 H5 SING N N 22 QGQ C10 H6 SING N N 23 QGQ C9 H7 SING N N 24 QGQ C9 H8 SING N N 25 QGQ C9 H9 SING N N 26 QGQ C2 H10 SING N N 27 QGQ C H11 SING N N 28 QGQ C H12 SING N N 29 QGQ C H13 SING N N 30 # # 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 QGQ InChI InChI 1.03 "InChI=1S/C11H13N3OS/c1-7-4-11(13-6-12-7)16-5-10-8(2)14-15-9(10)3/h4,6H,5H2,1-3H3" QGQ InChIKey InChI 1.03 ROKHJFVYDKKVDA-UHFFFAOYSA-N QGQ SMILES_CANONICAL CACTVS 3.385 "Cc1onc(C)c1CSc2cc(C)ncn2" QGQ SMILES CACTVS 3.385 "Cc1onc(C)c1CSc2cc(C)ncn2" QGQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ncn1)SCc2c(noc2C)C" QGQ SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(ncn1)SCc2c(noc2C)C" # _pdbx_chem_comp_identifier.comp_id QGQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QGQ "Create component" 2020-06-16 PDBE QGQ "Initial release" 2020-07-29 RCSB ##