data_6DQ # _chem_comp.id 6DQ _chem_comp.name 2-pyridin-3-yl-1,3-benzothiazin-4-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H8 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-11 _chem_comp.pdbx_modified_date 2016-04-15 _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 240.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6DQ _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 5B4O _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 6DQ C4 C1 C 0 1 Y N N 41.658 42.769 8.304 3.566 0.983 0.003 C4 6DQ 1 6DQ C6 C2 C 0 1 Y N N 41.697 40.087 7.435 3.013 -1.758 0.002 C6 6DQ 2 6DQ C10 C3 C 0 1 N N N 39.501 39.928 10.903 -0.806 0.132 0.000 C10 6DQ 3 6DQ C13 C4 C 0 1 Y N N 39.032 39.479 13.329 -3.082 1.165 -0.003 C13 6DQ 4 6DQ C15 C5 C 0 1 Y N N 38.491 38.668 14.339 -4.456 1.003 -0.005 C15 6DQ 5 6DQ C17 C6 C 0 1 Y N N 37.847 37.483 13.978 -4.988 -0.274 -0.000 C17 6DQ 6 6DQ C1 C7 C 0 1 Y N N 40.923 41.796 9.036 2.235 0.553 0.002 C1 6DQ 7 6DQ C2 C8 C 0 1 Y N N 40.955 40.444 8.588 1.992 -0.839 0.002 C2 6DQ 8 6DQ C3 C9 C 0 1 N N N 40.151 42.226 10.246 1.124 1.500 0.001 C3 6DQ 9 6DQ S5 S1 S 0 1 N N N 40.095 39.149 9.422 0.275 -1.291 0.001 S5 6DQ 10 6DQ N7 N1 N 0 1 N N N 39.613 41.279 11.062 -0.174 1.303 0.000 N7 6DQ 11 6DQ O8 O1 O 0 1 N N N 40.021 43.413 10.559 1.458 2.673 0.002 O8 6DQ 12 6DQ C9 C10 C 0 1 Y N N 42.400 42.405 7.156 4.584 0.057 -0.002 C9 6DQ 13 6DQ C11 C11 C 0 1 Y N N 42.421 41.062 6.716 4.321 -1.305 -0.009 C11 6DQ 14 6DQ C12 C12 C 0 1 Y N N 38.922 39.096 11.972 -2.279 0.018 -0.001 C12 6DQ 15 6DQ C14 C13 C 0 1 Y N N 38.253 37.877 11.695 -2.894 -1.235 -0.001 C14 6DQ 16 6DQ N16 N2 N 0 1 Y N N 37.729 37.092 12.677 -4.207 -1.337 0.007 N16 6DQ 17 6DQ H1 H1 H 0 1 N N N 41.650 43.799 8.629 3.795 2.039 0.004 H1 6DQ 18 6DQ H2 H2 H 0 1 N N N 41.709 39.059 7.103 2.799 -2.816 0.002 H2 6DQ 19 6DQ H3 H3 H 0 1 N N N 39.534 40.399 13.589 -2.640 2.151 -0.008 H3 6DQ 20 6DQ H4 H4 H 0 1 N N N 38.572 38.956 15.377 -5.107 1.865 -0.011 H4 6DQ 21 6DQ H5 H5 H 0 1 N N N 37.430 36.857 14.753 -6.060 -0.403 -0.002 H5 6DQ 22 6DQ H6 H6 H 0 1 N N N 42.953 43.157 6.613 5.609 0.398 -0.001 H6 6DQ 23 6DQ H7 H7 H 0 1 N N N 42.986 40.785 5.838 5.137 -2.013 -0.013 H7 6DQ 24 6DQ H8 H8 H 0 1 N N N 38.155 37.559 10.667 -2.287 -2.129 -0.000 H8 6DQ 25 # 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 6DQ C11 C9 DOUB Y N 1 6DQ C11 C6 SING Y N 2 6DQ C9 C4 SING Y N 3 6DQ C6 C2 DOUB Y N 4 6DQ C4 C1 DOUB Y N 5 6DQ C2 C1 SING Y N 6 6DQ C2 S5 SING N N 7 6DQ C1 C3 SING N N 8 6DQ S5 C10 SING N N 9 6DQ C3 O8 DOUB N N 10 6DQ C3 N7 SING N N 11 6DQ C10 N7 DOUB N N 12 6DQ C10 C12 SING N N 13 6DQ C14 C12 DOUB Y N 14 6DQ C14 N16 SING Y N 15 6DQ C12 C13 SING Y N 16 6DQ N16 C17 DOUB Y N 17 6DQ C13 C15 DOUB Y N 18 6DQ C17 C15 SING Y N 19 6DQ C4 H1 SING N N 20 6DQ C6 H2 SING N N 21 6DQ C13 H3 SING N N 22 6DQ C15 H4 SING N N 23 6DQ C17 H5 SING N N 24 6DQ C9 H6 SING N N 25 6DQ C11 H7 SING N N 26 6DQ C14 H8 SING N N 27 # 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 6DQ InChI InChI 1.03 "InChI=1S/C13H8N2OS/c16-12-10-5-1-2-6-11(10)17-13(15-12)9-4-3-7-14-8-9/h1-8H" 6DQ InChIKey InChI 1.03 PKPRJBMZCMHZGS-UHFFFAOYSA-N 6DQ SMILES_CANONICAL CACTVS 3.385 "O=C1N=C(Sc2ccccc12)c3cccnc3" 6DQ SMILES CACTVS 3.385 "O=C1N=C(Sc2ccccc12)c3cccnc3" 6DQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)C(=O)N=C(S2)c3cccnc3" 6DQ SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)C(=O)N=C(S2)c3cccnc3" # 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 6DQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 2-pyridin-3-yl-1,3-benzothiazin-4-one # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6DQ "Create component" 2016-04-11 PDBJ 6DQ "Initial release" 2016-04-20 RCSB #