data_ORJ # _chem_comp.id ORJ _chem_comp.name "2-{4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2-hydroxyphenyl}-N-methylacetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 F N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-03 _chem_comp.pdbx_modified_date 2020-06-26 _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 332.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ORJ _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 6PK2 _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 ORJ N12 N1 N 0 1 Y N N 26.012 36.023 213.972 2.743 -1.708 -0.400 N12 ORJ 1 ORJ C13 C1 C 0 1 Y N N 26.290 37.382 213.504 3.833 -0.923 -0.288 C13 ORJ 2 ORJ C15 C2 C 0 1 Y N N 26.076 39.195 211.883 6.166 -0.301 -0.384 C15 ORJ 3 ORJ C21 C3 C 0 1 Y N N 25.526 33.116 214.288 -1.155 -0.218 -0.849 C21 ORJ 4 ORJ C22 C4 C 0 1 Y N N 24.627 32.106 214.035 -2.320 0.495 -0.611 C22 ORJ 5 ORJ C01 C5 C 0 1 N N N 23.548 27.087 213.089 -7.832 0.214 -0.443 C01 ORJ 6 ORJ N02 N2 N 0 1 N N N 22.966 28.346 213.420 -6.708 0.879 0.221 N02 ORJ 7 ORJ C03 C6 C 0 1 N N N 23.536 29.114 214.496 -5.468 0.361 0.126 C03 ORJ 8 ORJ O04 O1 O 0 1 N N N 24.488 28.721 215.109 -5.282 -0.656 -0.508 O04 ORJ 9 ORJ C05 C7 C 0 1 N N N 22.895 30.427 214.830 -4.311 1.046 0.809 C05 ORJ 10 ORJ C06 C8 C 0 1 Y N N 23.893 31.517 215.096 -3.045 0.270 0.550 C06 ORJ 11 ORJ C07 C9 C 0 1 Y N N 24.072 31.948 216.384 -2.608 -0.664 1.470 C07 ORJ 12 ORJ C08 C10 C 0 1 Y N N 24.995 32.983 216.638 -1.447 -1.376 1.236 C08 ORJ 13 ORJ C09 C11 C 0 1 Y N N 25.699 33.582 215.617 -0.718 -1.155 0.076 C09 ORJ 14 ORJ O10 O2 O 0 1 N N N 26.622 34.614 215.962 0.420 -1.860 -0.157 O10 ORJ 15 ORJ C11 C12 C 0 1 Y N N 26.640 35.801 215.189 1.600 -1.200 -0.096 C11 ORJ 16 ORJ C14 C13 C 0 1 Y N N 25.779 37.906 212.258 5.181 -1.240 -0.558 C14 ORJ 17 ORJ C16 C14 C 0 1 Y N N 26.877 39.993 212.694 5.852 0.977 0.061 C16 ORJ 18 ORJ F17 F1 F 0 1 N N N 27.171 41.283 212.283 6.830 1.894 0.229 F17 ORJ 19 ORJ C18 C15 C 0 1 Y N N 27.379 39.473 213.921 4.541 1.309 0.332 C18 ORJ 20 ORJ C19 C16 C 0 1 Y N N 27.073 38.159 214.305 3.530 0.366 0.159 C19 ORJ 21 ORJ S20 S1 S 0 1 Y N N 27.479 37.189 215.631 1.790 0.473 0.410 S20 ORJ 22 ORJ O23 O3 O 0 1 N N N 24.446 31.655 212.682 -2.751 1.414 -1.515 O23 ORJ 23 ORJ H1 H1 H 0 1 N N N 25.686 39.589 210.956 7.193 -0.557 -0.594 H1 ORJ 24 ORJ H2 H2 H 0 1 N N N 26.096 33.551 213.481 -0.592 -0.048 -1.754 H2 ORJ 25 ORJ H3 H3 H 0 1 N N N 22.996 26.636 212.251 -7.939 -0.797 -0.051 H3 ORJ 26 ORJ H4 H4 H 0 1 N N N 24.599 27.234 212.798 -8.748 0.775 -0.256 H4 ORJ 27 ORJ H5 H5 H 0 1 N N N 23.499 26.420 213.962 -7.646 0.170 -1.516 H5 ORJ 28 ORJ H6 H6 H 0 1 N N N 22.175 28.690 212.913 -6.857 1.693 0.728 H6 ORJ 29 ORJ H7 H7 H 0 1 N N N 22.260 30.732 213.985 -4.205 2.057 0.417 H7 ORJ 30 ORJ H8 H8 H 0 1 N N N 22.273 30.295 215.727 -4.497 1.090 1.882 H8 ORJ 31 ORJ H9 H9 H 0 1 N N N 23.514 31.501 217.193 -3.174 -0.837 2.373 H9 ORJ 32 ORJ H10 H10 H 0 1 N N N 25.153 33.313 217.654 -1.107 -2.105 1.956 H10 ORJ 33 ORJ H11 H11 H 0 1 N N N 25.165 37.286 211.622 5.440 -2.230 -0.904 H11 ORJ 34 ORJ H12 H12 H 0 1 N N N 27.996 40.091 214.557 4.298 2.303 0.678 H12 ORJ 35 ORJ H13 H13 H 0 1 N N N 23.799 30.959 212.663 -3.343 1.054 -2.190 H13 ORJ 36 # # 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 ORJ C15 C14 DOUB Y N 1 ORJ C15 C16 SING Y N 2 ORJ C14 C13 SING Y N 3 ORJ F17 C16 SING N N 4 ORJ O23 C22 SING N N 5 ORJ C16 C18 DOUB Y N 6 ORJ C01 N02 SING N N 7 ORJ N02 C03 SING N N 8 ORJ C13 N12 SING Y N 9 ORJ C13 C19 DOUB Y N 10 ORJ C18 C19 SING Y N 11 ORJ N12 C11 DOUB Y N 12 ORJ C22 C21 DOUB Y N 13 ORJ C22 C06 SING Y N 14 ORJ C21 C09 SING Y N 15 ORJ C19 S20 SING Y N 16 ORJ C03 C05 SING N N 17 ORJ C03 O04 DOUB N N 18 ORJ C05 C06 SING N N 19 ORJ C06 C07 DOUB Y N 20 ORJ C11 S20 SING Y N 21 ORJ C11 O10 SING N N 22 ORJ C09 O10 SING N N 23 ORJ C09 C08 DOUB Y N 24 ORJ C07 C08 SING Y N 25 ORJ C15 H1 SING N N 26 ORJ C21 H2 SING N N 27 ORJ C01 H3 SING N N 28 ORJ C01 H4 SING N N 29 ORJ C01 H5 SING N N 30 ORJ N02 H6 SING N N 31 ORJ C05 H7 SING N N 32 ORJ C05 H8 SING N N 33 ORJ C07 H9 SING N N 34 ORJ C08 H10 SING N N 35 ORJ C14 H11 SING N N 36 ORJ C18 H12 SING N N 37 ORJ O23 H13 SING N N 38 # # 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 ORJ SMILES ACDLabs 12.01 "n2c(Oc1cc(c(CC(NC)=O)cc1)O)sc3c2ccc(c3)F" ORJ InChI InChI 1.03 "InChI=1S/C16H13FN2O3S/c1-18-15(21)6-9-2-4-11(8-13(9)20)22-16-19-12-5-3-10(17)7-14(12)23-16/h2-5,7-8,20H,6H2,1H3,(H,18,21)" ORJ InChIKey InChI 1.03 VNVALNOVDDOJNH-UHFFFAOYSA-N ORJ SMILES_CANONICAL CACTVS 3.385 "CNC(=O)Cc1ccc(Oc2sc3cc(F)ccc3n2)cc1O" ORJ SMILES CACTVS 3.385 "CNC(=O)Cc1ccc(Oc2sc3cc(F)ccc3n2)cc1O" ORJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)Cc1ccc(cc1O)Oc2nc3ccc(cc3s2)F" ORJ SMILES "OpenEye OEToolkits" 2.0.7 "CNC(=O)Cc1ccc(cc1O)Oc2nc3ccc(cc3s2)F" # # 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 ORJ "SYSTEMATIC NAME" ACDLabs 12.01 "2-{4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2-hydroxyphenyl}-N-methylacetamide" ORJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[4-[(6-fluoranyl-1,3-benzothiazol-2-yl)oxy]-2-oxidanyl-phenyl]-~{N}-methyl-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 ORJ "Create component" 2019-07-03 RCSB ORJ "Initial release" 2020-07-01 RCSB ##