data_R26 # _chem_comp.id R26 _chem_comp.name "3-[(4-cyanobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H11 F3 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-04 _chem_comp.pdbx_modified_date 2014-12-05 _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 372.301 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R26 _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 4P8T _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 R26 N37 N1 N 0 1 N N N 14.372 -27.418 -0.169 -8.770 -1.313 0.049 N37 R26 1 R26 CAW C1 C 0 1 N N N 15.022 -26.547 0.251 -7.636 -1.258 0.026 CAW R26 2 R26 CAV C2 C 0 1 Y N N 15.781 -25.587 0.655 -6.206 -1.188 -0.003 CAV R26 3 R26 CAU C3 C 0 1 Y N N 15.978 -24.486 -0.173 -5.536 -1.043 -1.220 CAU R26 4 R26 CAT C4 C 0 1 Y N N 16.795 -23.448 0.260 -4.158 -0.976 -1.241 CAT R26 5 R26 CAY C5 C 0 1 Y N N 16.399 -25.647 1.909 -5.476 -1.257 1.185 CAY R26 6 R26 CAZ C6 C 0 1 Y N N 17.221 -24.605 2.340 -4.098 -1.189 1.149 CAZ R26 7 R26 CAS C7 C 0 1 Y N N 17.418 -23.505 1.510 -3.440 -1.053 -0.060 CAS R26 8 R26 CAR C8 C 0 1 N N N 18.308 -22.376 1.969 -1.935 -0.980 -0.091 CAR R26 9 R26 NAQ N2 N 0 1 N N N 18.251 -21.278 1.027 -1.511 0.417 0.026 NAQ R26 10 R26 CAP C9 C 0 1 Y N N 17.356 -20.272 1.182 -0.166 0.734 0.022 CAP R26 11 R26 CAC C10 C 0 1 Y N N 17.258 -19.259 0.224 0.229 2.091 0.025 CAC R26 12 R26 CAB C11 C 0 1 N N N 18.109 -19.205 -1.031 -0.803 3.150 0.033 CAB R26 13 R26 OAA O1 O 0 1 N N N 18.729 -20.204 -1.442 -0.443 4.443 -0.079 OAA R26 14 R26 OBA O2 O 0 1 N N N 18.181 -18.149 -1.678 -1.976 2.853 0.141 OBA R26 15 R26 NAD N3 N 0 1 Y N N 16.361 -18.271 0.415 1.507 2.429 0.022 NAD R26 16 R26 CAE C12 C 0 1 Y N N 15.563 -18.248 1.501 2.439 1.477 0.014 CAE R26 17 R26 CAF C13 C 0 1 Y N N 14.642 -17.211 1.659 3.812 1.786 0.011 CAF R26 18 R26 CAG C14 C 0 1 Y N N 13.812 -17.188 2.778 4.725 0.777 0.004 CAG R26 19 R26 NAO N4 N 0 1 Y N N 16.554 -20.254 2.281 0.730 -0.235 0.019 NAO R26 20 R26 CAN C15 C 0 1 Y N N 15.655 -19.262 2.457 2.031 0.071 0.010 CAN R26 21 R26 CAM C16 C 0 1 Y N N 14.824 -19.228 3.583 3.024 -0.922 0.003 CAM R26 22 R26 CAH C17 C 0 1 Y N N 13.896 -18.188 3.743 4.336 -0.560 0.000 CAH R26 23 R26 CAI C18 C 0 1 N N N 12.979 -18.119 4.937 5.395 -1.632 -0.008 CAI R26 24 R26 FAL F1 F 0 1 N N N 12.910 -19.282 5.554 6.661 -1.037 -0.010 FAL R26 25 R26 FAJ F2 F 0 1 N N N 11.768 -17.790 4.556 5.257 -2.432 1.132 FAJ R26 26 R26 FAK F3 F 0 1 N N N 13.384 -17.181 5.765 5.249 -2.423 -1.153 FAK R26 27 R26 H1 H1 H 0 1 N N N 15.502 -24.439 -1.141 -6.094 -0.984 -2.142 H1 R26 28 R26 H2 H2 H 0 1 N N N 16.950 -22.589 -0.376 -3.638 -0.865 -2.181 H2 R26 29 R26 H3 H3 H 0 1 N N N 16.239 -26.504 2.546 -5.988 -1.364 2.130 H3 R26 30 R26 H4 H4 H 0 1 N N N 17.699 -24.651 3.307 -3.532 -1.243 2.068 H4 R26 31 R26 H5 H5 H 0 1 N N N 19.344 -22.738 2.043 -1.527 -1.555 0.740 H5 R26 32 R26 H6 H6 H 0 1 N N N 17.971 -22.026 2.956 -1.571 -1.392 -1.032 H6 R26 33 R26 H7 H7 H 0 1 N N N 18.072 -21.682 0.130 -2.175 1.120 0.107 H7 R26 34 R26 H8 H8 H 0 1 N N N 19.191 -19.983 -2.242 -1.153 5.099 -0.069 H8 R26 35 R26 H9 H9 H 0 1 N N N 14.573 -16.430 0.917 4.138 2.816 0.014 H9 R26 36 R26 H10 H10 H 0 1 N N N 13.097 -16.387 2.898 5.777 1.020 0.001 H10 R26 37 R26 H11 H11 H 0 1 N N N 14.897 -20.004 4.330 2.749 -1.967 -0.000 H11 R26 38 # 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 R26 OBA CAB DOUB N N 1 R26 OAA CAB SING N N 2 R26 CAB CAC SING N N 3 R26 CAU CAT DOUB Y N 4 R26 CAU CAV SING Y N 5 R26 N37 CAW TRIP N N 6 R26 CAC NAD DOUB Y N 7 R26 CAC CAP SING Y N 8 R26 CAW CAV SING N N 9 R26 CAT CAS SING Y N 10 R26 NAD CAE SING Y N 11 R26 CAV CAY DOUB Y N 12 R26 NAQ CAP SING N N 13 R26 NAQ CAR SING N N 14 R26 CAP NAO DOUB Y N 15 R26 CAE CAF DOUB Y N 16 R26 CAE CAN SING Y N 17 R26 CAS CAR SING N N 18 R26 CAS CAZ DOUB Y N 19 R26 CAF CAG SING Y N 20 R26 CAY CAZ SING Y N 21 R26 NAO CAN SING Y N 22 R26 CAN CAM DOUB Y N 23 R26 CAG CAH DOUB Y N 24 R26 CAM CAH SING Y N 25 R26 CAH CAI SING N N 26 R26 FAJ CAI SING N N 27 R26 CAI FAL SING N N 28 R26 CAI FAK SING N N 29 R26 CAU H1 SING N N 30 R26 CAT H2 SING N N 31 R26 CAY H3 SING N N 32 R26 CAZ H4 SING N N 33 R26 CAR H5 SING N N 34 R26 CAR H6 SING N N 35 R26 NAQ H7 SING N N 36 R26 OAA H8 SING N N 37 R26 CAF H9 SING N N 38 R26 CAG H10 SING N N 39 R26 CAM H11 SING N N 40 # 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 R26 SMILES ACDLabs 12.01 "FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(C#N)cc3" R26 InChI InChI 1.03 "InChI=1S/C18H11F3N4O2/c19-18(20,21)12-5-6-13-14(7-12)25-16(15(24-13)17(26)27)23-9-11-3-1-10(8-22)2-4-11/h1-7H,9H2,(H,23,25)(H,26,27)" R26 InChIKey InChI 1.03 RFEBDZANCVHDLP-UHFFFAOYSA-N R26 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1nc2ccc(cc2nc1NCc3ccc(cc3)C#N)C(F)(F)F" R26 SMILES CACTVS 3.385 "OC(=O)c1nc2ccc(cc2nc1NCc3ccc(cc3)C#N)C(F)(F)F" R26 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O)C#N" R26 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O)C#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 R26 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(4-cyanobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid" R26 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[(4-cyanophenyl)methylamino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R26 "Create component" 2014-04-04 RCSB R26 "Modify descriptor" 2014-09-05 RCSB R26 "Initial release" 2014-12-10 RCSB #