data_N77 # _chem_comp.id N77 _chem_comp.name "7-(hydroxyamino)-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide 3-oxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H11 F3 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-03 _chem_comp.pdbx_modified_date 2015-10-16 _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 384.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N77 _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 4PFA _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 N77 N3 N1 N 0 1 N N N 14.506 -18.939 -0.526 -2.078 3.059 -0.004 N3 N77 1 N77 O4 O1 O 0 1 N N N 15.550 -18.361 -1.236 -3.134 4.002 -0.002 O4 N77 2 N77 C16 C1 C 0 1 Y N N 14.750 -19.431 0.766 -2.362 1.691 -0.002 C16 N77 3 N77 C1 C2 C 0 1 Y N N 13.961 -19.068 1.859 -3.674 1.257 0.001 C1 N77 4 N77 C2 C3 C 0 1 Y N N 14.217 -19.566 3.148 -3.954 -0.103 0.003 C2 N77 5 N77 C3 C4 C 0 1 N N N 13.326 -19.147 4.284 -5.389 -0.566 0.006 C3 N77 6 N77 F1 F1 F 0 1 N N N 13.799 -19.611 5.425 -5.632 -1.337 -1.135 F1 N77 7 N77 F2 F2 F 0 1 N N N 12.118 -19.649 4.098 -5.628 -1.336 1.150 F2 N77 8 N77 F3 F3 F 0 1 N N N 13.254 -17.828 4.337 -6.237 0.547 0.007 F3 N77 9 N77 C4 C5 C 0 1 Y N N 15.274 -20.452 3.415 -2.954 -1.023 0.001 C4 N77 10 N77 C5 C6 C 0 1 Y N N 16.127 -20.879 2.401 -1.597 -0.616 -0.002 C5 N77 11 N77 N20 N2 N 1 1 Y N N 17.204 -21.705 2.328 -0.498 -1.372 -0.004 N20 N77 12 N77 O58 O2 O -1 1 N N N 17.635 -22.274 3.344 -0.586 -2.785 -0.003 O58 N77 13 N77 C6 C7 C 0 1 Y N N 17.819 -21.874 1.135 0.649 -0.779 -0.006 C6 N77 14 N77 S1 S1 S 0 1 Y N N 16.976 -20.959 -0.084 0.432 0.966 -0.007 S1 N77 15 N77 C15 C8 C 0 1 Y N N 15.877 -20.365 1.031 -1.317 0.757 -0.010 C15 N77 16 N77 C7 C9 C 0 1 N N N 18.950 -22.689 0.595 1.953 -1.466 -0.007 C7 N77 17 N77 O1 O3 O 0 1 N N N 20.126 -22.383 0.737 2.000 -2.681 -0.006 O1 N77 18 N77 N1 N3 N 0 1 N N N 18.494 -23.770 -0.047 3.094 -0.747 -0.010 N1 N77 19 N77 C8 C10 C 0 1 N N N 19.127 -24.855 -0.786 4.390 -1.430 -0.012 C8 N77 20 N77 C40 C11 C 0 1 Y N N 20.424 -25.491 -0.335 5.496 -0.407 -0.015 C40 N77 21 N77 C41 C12 C 0 1 Y N N 21.226 -26.028 -1.344 6.006 0.072 -1.212 C41 N77 22 N77 C42 C13 C 0 1 Y N N 22.431 -26.644 -1.022 7.023 1.012 -1.167 C42 N77 23 N77 C43 C14 C 0 1 Y N N 22.803 -26.717 0.318 7.493 1.438 0.062 C43 N77 24 N77 C45 C15 C 0 1 Y N N 20.836 -25.600 0.995 6.012 0.069 1.175 C45 N77 25 N77 N44 N4 N 0 1 Y N N 22.010 -26.202 1.280 6.984 0.960 1.180 N44 N77 26 N77 H1 H1 H 0 1 N N N 13.789 -18.247 -0.445 -1.156 3.363 -0.010 H1 N77 27 N77 H2 H2 H 0 1 N N N 15.236 -18.077 -2.087 -2.839 4.923 -0.004 H2 N77 28 N77 H3 H3 H 0 1 N N N 13.135 -18.389 1.711 -4.480 1.975 0.003 H3 N77 29 N77 H5 H5 H 0 1 N N N 15.427 -20.808 4.423 -3.195 -2.076 0.003 H5 N77 30 N77 H8 H8 H 0 1 N N N 17.498 -23.852 -0.012 3.056 0.222 -0.012 H8 N77 31 N77 H9 H9 H 0 1 N N N 19.311 -24.469 -1.800 4.473 -2.053 0.879 H9 N77 32 N77 H10 H10 H 0 1 N N N 18.387 -25.667 -0.832 4.470 -2.056 -0.901 H10 N77 33 N77 H11 H11 H 0 1 N N N 20.911 -25.965 -2.375 5.620 -0.280 -2.157 H11 N77 34 N77 H12 H12 H 0 1 N N N 23.064 -27.056 -1.794 7.444 1.407 -2.080 H12 N77 35 N77 H13 H13 H 0 1 N N N 23.735 -27.190 0.589 8.285 2.171 0.105 H13 N77 36 N77 H14 H14 H 0 1 N N N 20.220 -25.206 1.789 5.618 -0.296 2.112 H14 N77 37 # 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 N77 C41 C42 DOUB Y N 1 N77 C41 C40 SING Y N 2 N77 O4 N3 SING N N 3 N77 C42 C43 SING Y N 4 N77 C8 C40 SING N N 5 N77 C8 N1 SING N N 6 N77 N3 C16 SING N N 7 N77 C40 C45 DOUB Y N 8 N77 S1 C15 SING Y N 9 N77 S1 C6 SING Y N 10 N77 N1 C7 SING N N 11 N77 C43 N44 DOUB Y N 12 N77 C7 O1 DOUB N N 13 N77 C7 C6 SING N N 14 N77 C16 C15 DOUB Y N 15 N77 C16 C1 SING Y N 16 N77 C45 N44 SING Y N 17 N77 C15 C5 SING Y N 18 N77 C6 N20 DOUB Y N 19 N77 C1 C2 DOUB Y N 20 N77 N20 C5 SING Y N 21 N77 N20 O58 SING N N 22 N77 C5 C4 DOUB Y N 23 N77 C2 C4 SING Y N 24 N77 C2 C3 SING N N 25 N77 F2 C3 SING N N 26 N77 C3 F3 SING N N 27 N77 C3 F1 SING N N 28 N77 N3 H1 SING N N 29 N77 O4 H2 SING N N 30 N77 C1 H3 SING N N 31 N77 C4 H5 SING N N 32 N77 N1 H8 SING N N 33 N77 C8 H9 SING N N 34 N77 C8 H10 SING N N 35 N77 C41 H11 SING N N 36 N77 C42 H12 SING N N 37 N77 C43 H13 SING N N 38 N77 C45 H14 SING N N 39 # 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 N77 SMILES ACDLabs 12.01 "FC(F)(F)c3cc1c(sc([n+]1[O-])C(=O)NCc2cccnc2)c(c3)NO" N77 InChI InChI 1.03 "InChI=1S/C15H11F3N4O3S/c16-15(17,18)9-4-10(21-24)12-11(5-9)22(25)14(26-12)13(23)20-7-8-2-1-3-19-6-8/h1-6,21,24H,7H2,(H,20,23)" N77 InChIKey InChI 1.03 GENRUIYZXCGKPM-UHFFFAOYSA-N N77 SMILES_CANONICAL CACTVS 3.385 "ONc1cc(cc2c1sc(C(=O)NCc3cccnc3)[n+]2[O-])C(F)(F)F" N77 SMILES CACTVS 3.385 "ONc1cc(cc2c1sc(C(=O)NCc3cccnc3)[n+]2[O-])C(F)(F)F" N77 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cnc1)CNC(=O)c2[n+](c3cc(cc(c3s2)NO)C(F)(F)F)[O-]" N77 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cnc1)CNC(=O)c2[n+](c3cc(cc(c3s2)NO)C(F)(F)F)[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 N77 "SYSTEMATIC NAME" ACDLabs 12.01 "7-(hydroxyamino)-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide 3-oxide" N77 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-oxidanidyl-7-(oxidanylamino)-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N77 "Create component" 2014-06-03 RCSB N77 "Initial release" 2015-10-21 RCSB #