data_QBM # _chem_comp.id QBM _chem_comp.name "6-methyl-3-(propylsulfanyl)-1,2,4-triazin-5-ol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H11 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 2019-10-10 _chem_comp.pdbx_modified_date 2020-04-10 _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 185.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QBM _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 6UJL _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 QBM C12 C1 C 0 1 N N N -16.950 16.324 -23.655 4.918 1.099 -0.014 C12 QBM 1 QBM C11 C2 C 0 1 N N N -16.988 14.817 -23.522 4.020 -0.139 -0.005 C11 QBM 2 QBM C10 C3 C 0 1 N N N -15.670 14.250 -23.040 2.553 0.295 -0.004 C10 QBM 3 QBM O08 O1 O 0 1 N N N -18.654 13.544 -18.889 -3.516 -1.303 0.021 O08 QBM 4 QBM C02 C4 C 0 1 Y N N -17.880 12.607 -19.589 -2.381 -0.563 0.013 C02 QBM 5 QBM C05 C5 C 0 1 Y N N -17.712 11.303 -19.092 -2.441 0.832 0.005 C05 QBM 6 QBM C09 C6 C 0 1 N N N -18.365 10.892 -17.790 -3.773 1.538 0.004 C09 QBM 7 QBM N04 N1 N 0 1 Y N N -16.964 10.438 -19.793 -1.318 1.525 -0.002 N04 QBM 8 QBM N06 N2 N 0 1 Y N N -16.396 10.809 -20.934 -0.179 0.925 -0.000 N06 QBM 9 QBM C03 C7 C 0 1 Y N N -16.547 12.031 -21.412 -0.094 -0.399 0.007 C03 QBM 10 QBM N01 N3 N 0 1 Y N N -17.278 12.943 -20.762 -1.190 -1.150 0.019 N01 QBM 11 QBM S07 S1 S 0 1 N N N -15.771 12.482 -22.939 1.490 -1.170 0.008 S07 QBM 12 QBM H121 H1 H 0 0 N N N -17.927 16.686 -24.007 4.713 1.689 -0.907 H121 QBM 13 QBM H123 H2 H 0 0 N N N -16.723 16.773 -22.677 4.718 1.700 0.873 H123 QBM 14 QBM H122 H3 H 0 0 N N N -16.172 16.609 -24.378 5.963 0.790 -0.015 H122 QBM 15 QBM H112 H4 H 0 0 N N N -17.774 14.545 -22.803 4.220 -0.741 -0.892 H112 QBM 16 QBM H111 H5 H 0 0 N N N -17.223 14.381 -24.504 4.225 -0.730 0.888 H111 QBM 17 QBM H102 H6 H 0 0 N N N -14.873 14.530 -23.745 2.352 0.896 0.883 H102 QBM 18 QBM H101 H7 H 0 0 N N N -15.439 14.659 -22.045 2.348 0.885 -0.897 H101 QBM 19 QBM HO08 H8 H 0 0 N N N -18.661 14.367 -19.363 -3.848 -1.523 -0.861 HO08 QBM 20 QBM H091 H9 H 0 0 N N N -18.118 9.843 -17.570 -4.091 1.714 1.032 H091 QBM 21 QBM H093 H10 H 0 0 N N N -17.996 11.534 -16.976 -3.678 2.491 -0.516 H093 QBM 22 QBM H092 H11 H 0 0 N N N -19.456 11.001 -17.877 -4.512 0.919 -0.504 H092 QBM 23 # # 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 QBM C12 C11 SING N N 1 QBM C11 C10 SING N N 2 QBM C10 S07 SING N N 3 QBM S07 C03 SING N N 4 QBM C03 N06 DOUB Y N 5 QBM C03 N01 SING Y N 6 QBM N06 N04 SING Y N 7 QBM N01 C02 DOUB Y N 8 QBM N04 C05 DOUB Y N 9 QBM C02 C05 SING Y N 10 QBM C02 O08 SING N N 11 QBM C05 C09 SING N N 12 QBM C12 H121 SING N N 13 QBM C12 H123 SING N N 14 QBM C12 H122 SING N N 15 QBM C11 H112 SING N N 16 QBM C11 H111 SING N N 17 QBM C10 H102 SING N N 18 QBM C10 H101 SING N N 19 QBM O08 HO08 SING N N 20 QBM C09 H091 SING N N 21 QBM C09 H093 SING N N 22 QBM C09 H092 SING N N 23 # # 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 QBM SMILES ACDLabs 12.01 "CCCSc1nnc(c(O)n1)C" QBM InChI InChI 1.03 "InChI=1S/C7H11N3OS/c1-3-4-12-7-8-6(11)5(2)9-10-7/h3-4H2,1-2H3,(H,8,10,11)" QBM InChIKey InChI 1.03 FDEFEFHFXLJEDB-UHFFFAOYSA-N QBM SMILES_CANONICAL CACTVS 3.385 "CCCSc1nnc(C)c(O)n1" QBM SMILES CACTVS 3.385 "CCCSc1nnc(C)c(O)n1" QBM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCSc1nc(c(nn1)C)O" QBM SMILES "OpenEye OEToolkits" 2.0.7 "CCCSc1nc(c(nn1)C)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 QBM "SYSTEMATIC NAME" ACDLabs 12.01 "6-methyl-3-(propylsulfanyl)-1,2,4-triazin-5-ol" QBM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-methyl-3-propylsulfanyl-1,2,4-triazin-5-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QBM "Create component" 2019-10-10 RCSB QBM "Initial release" 2020-04-15 RCSB ##