data_QJZ # _chem_comp.id QJZ _chem_comp.name "N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 N4 O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-15 _chem_comp.pdbx_modified_date 2011-06-04 _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 316.401 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QJZ _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 3QJZ _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 QJZ C4 C4 C 0 1 Y N N 18.930 13.937 22.528 1.232 0.412 -0.003 C4 QJZ 1 QJZ C5 C5 C 0 1 Y N N 18.689 12.944 23.495 1.964 -0.781 -0.005 C5 QJZ 2 QJZ C6 C6 C 0 1 Y N N 19.745 12.106 23.860 1.260 -2.006 -0.009 C6 QJZ 3 QJZ C8 C8 C 0 1 Y N N 16.629 13.877 23.451 3.719 0.640 0.001 C8 QJZ 4 QJZ C10 C10 C 0 1 Y N N 22.483 13.365 21.711 -2.309 -0.867 0.005 C10 QJZ 5 QJZ C13 C13 C 0 1 N N N 13.065 14.805 23.737 7.467 0.473 0.004 C13 QJZ 6 QJZ C15 C15 C 0 1 Y N N 23.601 12.658 22.166 -2.991 -2.088 0.006 C15 QJZ 7 QJZ C21 C21 C 0 1 N N N 22.313 15.989 18.239 -6.924 1.124 -0.006 C21 QJZ 8 QJZ C12 C12 C 0 1 N N N 14.493 14.862 23.195 6.016 0.068 0.002 C12 QJZ 9 QJZ O14 O14 O 0 1 N N N 14.785 15.647 22.293 5.714 -1.106 -0.003 O14 QJZ 10 QJZ N11 N11 N 0 1 N N N 15.344 14.016 23.781 5.053 1.012 0.004 N11 QJZ 11 QJZ N9 N9 N 0 1 Y N N 17.423 12.940 23.965 3.295 -0.577 -0.003 N9 QJZ 12 QJZ S7 S7 S 0 1 Y N N 17.496 14.769 22.330 2.365 1.761 0.002 S7 QJZ 13 QJZ C3 C3 C 0 1 Y N N 20.183 14.083 21.940 -0.158 0.385 0.001 C3 QJZ 14 QJZ C1 C1 C 0 1 Y N N 21.002 12.242 23.273 -0.098 -2.026 -0.011 C1 QJZ 15 QJZ C2 C2 C 0 1 Y N N 21.227 13.231 22.311 -0.828 -0.833 0.001 C2 QJZ 16 QJZ N19 N19 N 0 1 Y N N 22.625 14.178 20.648 -3.011 0.264 0.002 N19 QJZ 17 QJZ C16 C16 C 0 1 Y N N 24.819 12.837 21.512 -4.374 -2.070 0.009 C16 QJZ 18 QJZ N17 N17 N 0 1 Y N N 24.899 13.662 20.478 -5.007 -0.908 0.011 N17 QJZ 19 QJZ C18 C18 C 0 1 Y N N 23.818 14.332 20.041 -4.335 0.235 -0.001 C18 QJZ 20 QJZ S20 S20 S 0 1 N N N 23.952 15.419 18.667 -5.227 1.755 -0.004 S20 QJZ 21 QJZ H6 H6 H 0 1 N N N 19.586 11.342 24.607 1.808 -2.937 -0.012 H6 QJZ 22 QJZ H13 H13 H 0 1 N N N 12.440 15.535 23.202 7.816 0.567 1.033 H13 QJZ 23 QJZ H13A H13A H 0 0 N N N 12.657 13.794 23.589 8.057 -0.285 -0.511 H13A QJZ 24 QJZ H13B H13B H 0 0 N N N 13.071 15.044 24.811 7.579 1.429 -0.506 H13B QJZ 25 QJZ H15 H15 H 0 1 N N N 23.522 11.986 23.008 -2.451 -3.023 0.004 H15 QJZ 26 QJZ H21 H21 H 0 1 N N N 22.375 16.672 17.379 -7.087 0.517 0.884 H21 QJZ 27 QJZ H21A H21A H 0 0 N N N 21.682 15.127 17.977 -7.622 1.961 -0.009 H21A QJZ 28 QJZ H21B H21B H 0 0 N N N 21.873 16.519 19.097 -7.083 0.515 -0.896 H21B QJZ 29 QJZ HN11 HN11 H 0 0 N N N 14.992 13.444 24.522 5.295 1.951 0.007 HN11 QJZ 30 QJZ H3 H3 H 0 1 N N N 20.348 14.852 21.200 -0.716 1.309 0.003 H3 QJZ 31 QJZ H1 H1 H 0 1 N N N 21.805 11.581 23.563 -0.619 -2.972 -0.014 H1 QJZ 32 QJZ H16 H16 H 0 1 N N N 25.696 12.304 21.848 -4.932 -2.995 0.009 H16 QJZ 33 # 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 QJZ C3 C4 DOUB Y N 1 QJZ S7 C4 SING Y N 2 QJZ C4 C5 SING Y N 3 QJZ C5 C6 DOUB Y N 4 QJZ C5 N9 SING Y N 5 QJZ C1 C6 SING Y N 6 QJZ C6 H6 SING N N 7 QJZ S7 C8 SING Y N 8 QJZ C8 N11 SING N N 9 QJZ C8 N9 DOUB Y N 10 QJZ N19 C10 DOUB Y N 11 QJZ C10 C15 SING Y N 12 QJZ C10 C2 SING Y N 13 QJZ C12 C13 SING N N 14 QJZ C13 H13 SING N N 15 QJZ C13 H13A SING N N 16 QJZ C13 H13B SING N N 17 QJZ C16 C15 DOUB Y N 18 QJZ C15 H15 SING N N 19 QJZ C21 S20 SING N N 20 QJZ C21 H21 SING N N 21 QJZ C21 H21A SING N N 22 QJZ C21 H21B SING N N 23 QJZ O14 C12 DOUB N N 24 QJZ C12 N11 SING N N 25 QJZ N11 HN11 SING N N 26 QJZ C3 C2 SING Y N 27 QJZ C3 H3 SING N N 28 QJZ C2 C1 DOUB Y N 29 QJZ C1 H1 SING N N 30 QJZ C18 N19 SING Y N 31 QJZ N17 C16 SING Y N 32 QJZ C16 H16 SING N N 33 QJZ C18 N17 DOUB Y N 34 QJZ S20 C18 SING N N 35 # 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 QJZ SMILES ACDLabs 12.01 "O=C(Nc1nc2ccc(cc2s1)c3nc(SC)ncc3)C" QJZ SMILES_CANONICAL CACTVS 3.370 "CSc1nccc(n1)c2ccc3nc(NC(C)=O)sc3c2" QJZ SMILES CACTVS 3.370 "CSc1nccc(n1)c2ccc3nc(NC(C)=O)sc3c2" QJZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)Nc1nc2ccc(cc2s1)c3ccnc(n3)SC" QJZ SMILES "OpenEye OEToolkits" 1.7.0 "CC(=O)Nc1nc2ccc(cc2s1)c3ccnc(n3)SC" QJZ InChI InChI 1.03 "InChI=1S/C14H12N4OS2/c1-8(19)16-14-18-11-4-3-9(7-12(11)21-14)10-5-6-15-13(17-10)20-2/h3-7H,1-2H3,(H,16,18,19)" QJZ InChIKey InChI 1.03 UJBQBHAEDABZIB-UHFFFAOYSA-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 QJZ "SYSTEMATIC NAME" ACDLabs 12.01 "N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide" QJZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[6-(2-methylsulfanylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QJZ "Create component" 2011-02-15 RCSB QJZ "Modify aromatic_flag" 2011-06-04 RCSB QJZ "Modify descriptor" 2011-06-04 RCSB #