data_36C # _chem_comp.id 36C _chem_comp.name "3-[(4-fluorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H11 F4 N3 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 365.282 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 36C _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 4P8L _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 36C FAW F1 F 0 1 N N N -16.714 -25.718 -0.933 -7.719 -1.426 0.033 FAW 36C 1 36C CAV C1 C 0 1 Y N N -17.486 -24.834 -0.284 -6.372 -1.335 0.004 CAV 36C 2 36C CAY C2 C 0 1 Y N N -17.659 -24.930 1.099 -5.648 -1.401 1.182 CAY 36C 3 36C CAZ C3 C 0 1 Y N N -18.460 -24.004 1.778 -4.269 -1.308 1.152 CAZ 36C 4 36C CAU C4 C 0 1 Y N N -18.107 -23.815 -1.003 -5.713 -1.180 -1.204 CAU 36C 5 36C CAT C5 C 0 1 Y N N -18.904 -22.898 -0.323 -4.335 -1.087 -1.232 CAT 36C 6 36C CAS C6 C 0 1 Y N N -19.089 -22.984 1.064 -3.613 -1.148 -0.055 CAS 36C 7 36C CAR C7 C 0 1 N N N -19.951 -21.974 1.729 -2.110 -1.047 -0.087 CAR 36C 8 36C NAQ N1 N 0 1 N N N -20.444 -21.076 0.889 -1.713 0.359 0.029 NAQ 36C 9 36C CAP C8 C 0 1 Y N N -21.289 -20.055 1.137 -0.374 0.701 0.023 CAP 36C 10 36C CAC C9 C 0 1 Y N N -21.364 -19.038 0.187 -0.005 2.066 0.026 CAC 36C 11 36C CAB C10 C 0 1 N N N -20.533 -19.043 -1.073 -1.057 3.104 0.034 CAB 36C 12 36C OAA O1 O 0 1 N N N -20.390 -17.984 -1.712 -2.224 2.785 0.143 OAA 36C 13 36C OBA O2 O 0 1 N N N -20.026 -20.104 -1.486 -0.722 4.404 -0.080 OBA 36C 14 36C NAD N2 N 0 1 Y N N -22.213 -18.008 0.370 1.266 2.428 0.021 NAD 36C 15 36C CAE C11 C 0 1 Y N N -22.992 -17.957 1.468 2.216 1.495 0.013 CAE 36C 16 36C CAF C12 C 0 1 Y N N -23.855 -16.878 1.641 3.583 1.830 0.008 CAF 36C 17 36C CAG C13 C 0 1 Y N N -24.669 -16.846 2.775 4.515 0.839 0.001 CAG 36C 18 36C NAO N3 N 0 1 Y N N -22.068 -20.019 2.246 0.541 -0.251 0.022 NAO 36C 19 36C CAN C14 C 0 1 Y N N -22.924 -18.988 2.422 1.836 0.080 0.010 CAN 36C 20 36C CAM C15 C 0 1 Y N N -23.731 -18.938 3.560 2.848 -0.893 0.003 CAM 36C 21 36C CAH C16 C 0 1 Y N N -24.599 -17.865 3.734 4.153 -0.505 -0.002 CAH 36C 22 36C CAI C17 C 0 1 N N N -25.484 -17.794 4.943 5.232 -1.557 -0.010 CAI 36C 23 36C FAJ F2 F 0 1 N N N -25.125 -16.805 5.726 5.100 -2.351 -1.154 FAJ 36C 24 36C FAK F3 F 0 1 N N N -25.488 -18.924 5.626 6.486 -0.938 -0.014 FAK 36C 25 36C FAL F4 F 0 1 N N N -26.697 -17.557 4.511 5.111 -2.359 1.130 FAL 36C 26 36C H1 H1 H 0 1 N N N -17.172 -25.723 1.647 -6.160 -1.526 2.125 H1 36C 27 36C H2 H2 H 0 1 N N N -18.590 -24.079 2.848 -3.704 -1.360 2.071 H2 36C 28 36C H3 H3 H 0 1 N N N -17.972 -23.738 -2.072 -6.277 -1.133 -2.124 H3 36C 29 36C H4 H4 H 0 1 N N N -19.389 -22.106 -0.874 -3.821 -0.967 -2.175 H4 36C 30 36C H5 H5 H 0 1 N N N -19.353 -21.450 2.490 -1.690 -1.613 0.745 H5 36C 31 36C H6 H6 H 0 1 N N N -20.789 -22.495 2.216 -1.738 -1.453 -1.027 H6 36C 32 36C H7 H7 H 0 1 N N N -20.909 -21.619 0.190 -2.390 1.049 0.110 H7 36C 33 36C H8 H8 H 0 1 N N N -19.563 -19.939 -2.299 -1.445 5.046 -0.069 H8 36C 34 36C H9 H9 H 0 1 N N N -23.894 -16.082 0.912 3.889 2.865 0.010 H9 36C 35 36C H10 H10 H 0 1 N N N -25.360 -16.027 2.914 5.563 1.102 -0.003 H10 36C 36 36C H11 H11 H 0 1 N N N -23.682 -19.725 4.298 2.592 -1.943 0.001 H11 36C 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 36C OAA CAB DOUB N N 1 36C OBA CAB SING N N 2 36C CAB CAC SING N N 3 36C CAU CAT DOUB Y N 4 36C CAU CAV SING Y N 5 36C FAW CAV SING N N 6 36C CAT CAS SING Y N 7 36C CAV CAY DOUB Y N 8 36C CAC NAD DOUB Y N 9 36C CAC CAP SING Y N 10 36C NAD CAE SING Y N 11 36C NAQ CAP SING N N 12 36C NAQ CAR SING N N 13 36C CAS CAR SING N N 14 36C CAS CAZ DOUB Y N 15 36C CAY CAZ SING Y N 16 36C CAP NAO DOUB Y N 17 36C CAE CAF DOUB Y N 18 36C CAE CAN SING Y N 19 36C CAF CAG SING Y N 20 36C NAO CAN SING Y N 21 36C CAN CAM DOUB Y N 22 36C CAG CAH DOUB Y N 23 36C CAM CAH SING Y N 24 36C CAH CAI SING N N 25 36C FAL CAI SING N N 26 36C CAI FAK SING N N 27 36C CAI FAJ SING N N 28 36C CAY H1 SING N N 29 36C CAZ H2 SING N N 30 36C CAU H3 SING N N 31 36C CAT H4 SING N N 32 36C CAR H5 SING N N 33 36C CAR H6 SING N N 34 36C NAQ H7 SING N N 35 36C OBA H8 SING N N 36 36C CAF H9 SING N N 37 36C CAG H10 SING N N 38 36C CAM H11 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 36C SMILES ACDLabs 12.01 "FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(F)cc3" 36C InChI InChI 1.03 "InChI=1S/C17H11F4N3O2/c18-11-4-1-9(2-5-11)8-22-15-14(16(25)26)23-12-6-3-10(17(19,20)21)7-13(12)24-15/h1-7H,8H2,(H,22,24)(H,25,26)" 36C InChIKey InChI 1.03 HUDWVBGXXJRCNV-UHFFFAOYSA-N 36C SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1nc2ccc(cc2nc1NCc3ccc(F)cc3)C(F)(F)F" 36C SMILES CACTVS 3.385 "OC(=O)c1nc2ccc(cc2nc1NCc3ccc(F)cc3)C(F)(F)F" 36C SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O)F" 36C SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O)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 36C "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(4-fluorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid" 36C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[(4-fluorophenyl)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 36C "Create component" 2014-04-04 RCSB 36C "Modify descriptor" 2014-09-05 RCSB 36C "Initial release" 2014-12-10 RCSB #