data_FTJ # _chem_comp.id FTJ _chem_comp.name "(2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H13 Cl N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-17 _chem_comp.pdbx_modified_date 2018-08-10 _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 344.749 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FTJ _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 6D3M _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 FTJ O4 O1 O 0 1 N N N 16.440 -46.903 19.675 -6.831 2.083 1.240 O4 FTJ 1 FTJ C4 C1 C 0 1 Y N N 27.980 -50.627 18.028 3.961 2.020 -0.224 C4 FTJ 2 FTJ C3 C2 C 0 1 Y N N 28.587 -50.775 16.794 5.127 1.311 0.060 C3 FTJ 3 FTJ O3 O2 O 0 1 N N N 17.791 -48.153 18.419 -5.920 2.383 -0.751 O3 FTJ 4 FTJ C2 C3 C 0 1 Y N N 28.147 -50.048 15.700 5.094 -0.034 0.275 C2 FTJ 5 FTJ O2 O3 O 0 1 N N N 19.775 -46.298 19.646 -4.266 0.368 -0.713 O2 FTJ 6 FTJ C1 C4 C 0 1 Y N N 27.087 -49.151 15.847 3.870 -0.719 0.210 C1 FTJ 7 FTJ O1 O4 O 0 1 N N N 24.057 -46.599 16.278 0.292 -2.603 0.001 O1 FTJ 8 FTJ CL1 CL1 CL 0 0 N N N 29.970 -51.911 16.624 6.643 2.154 0.141 CL1 FTJ 9 FTJ C5 C5 C 0 1 Y N N 26.916 -49.744 18.189 2.757 1.388 -0.295 C5 FTJ 10 FTJ C6 C6 C 0 1 Y N N 26.472 -49.007 17.100 2.684 0.002 -0.079 C6 FTJ 11 FTJ N1 N1 N 0 1 Y N N 25.449 -48.144 17.261 1.514 -0.646 -0.142 N1 FTJ 12 FTJ N2 N2 N 0 1 Y N N 26.666 -48.441 14.778 3.808 -2.041 0.417 N2 FTJ 13 FTJ C8 C7 C 0 1 Y N N 25.659 -47.564 14.907 2.653 -2.658 0.351 C8 FTJ 14 FTJ C7 C8 C 0 1 Y N N 25.059 -47.460 16.174 1.477 -1.946 0.065 C7 FTJ 15 FTJ C9 C9 C 0 1 Y N N 23.028 -46.576 17.163 -0.837 -1.867 -0.176 C9 FTJ 16 FTJ C10 C10 C 0 1 Y N N 23.201 -45.925 18.388 -1.131 -1.337 -1.424 C10 FTJ 17 FTJ C11 C11 C 0 1 Y N N 22.110 -45.848 19.228 -2.279 -0.590 -1.604 C11 FTJ 18 FTJ C14 C12 C 0 1 Y N N 21.797 -47.082 16.712 -1.698 -1.651 0.890 C14 FTJ 19 FTJ C13 C13 C 0 1 Y N N 20.715 -47.001 17.560 -2.845 -0.903 0.710 C13 FTJ 20 FTJ C12 C14 C 0 1 Y N N 20.882 -46.387 18.814 -3.137 -0.369 -0.536 C12 FTJ 21 FTJ C15 C15 C 0 1 N N R 18.505 -45.901 19.046 -5.149 0.479 0.405 C15 FTJ 22 FTJ C17 C16 C 0 1 N N N 17.915 -44.663 19.743 -6.055 -0.752 0.464 C17 FTJ 23 FTJ C16 C17 C 0 1 N N N 17.516 -47.062 19.037 -5.995 1.718 0.255 C16 FTJ 24 FTJ H1 H1 H 0 1 N N N 15.914 -47.692 19.612 -7.352 2.885 1.098 H1 FTJ 25 FTJ H2 H2 H 0 1 N N N 28.334 -51.200 18.872 4.012 3.087 -0.387 H2 FTJ 26 FTJ H3 H3 H 0 1 N N N 28.621 -50.174 14.738 6.005 -0.570 0.494 H3 FTJ 27 FTJ H4 H4 H 0 1 N N N 26.440 -49.633 19.152 1.861 1.951 -0.511 H4 FTJ 28 FTJ H5 H5 H 0 1 N N N 25.324 -46.964 14.074 2.606 -3.724 0.517 H5 FTJ 29 FTJ H6 H6 H 0 1 N N N 24.153 -45.498 18.666 -0.463 -1.509 -2.255 H6 FTJ 30 FTJ H7 H7 H 0 1 N N N 22.200 -45.377 20.196 -2.508 -0.178 -2.575 H7 FTJ 31 FTJ H8 H8 H 0 1 N N N 21.702 -47.521 15.730 -1.471 -2.067 1.860 H8 FTJ 32 FTJ H9 H9 H 0 1 N N N 19.756 -47.402 17.267 -3.515 -0.734 1.540 H9 FTJ 33 FTJ H10 H10 H 0 1 N N N 18.694 -45.624 17.998 -4.566 0.546 1.323 H10 FTJ 34 FTJ H11 H11 H 0 1 N N N 18.654 -43.848 19.731 -5.444 -1.648 0.572 H11 FTJ 35 FTJ H12 H12 H 0 1 N N N 17.006 -44.342 19.213 -6.729 -0.667 1.317 H12 FTJ 36 FTJ H13 H13 H 0 1 N N N 17.663 -44.914 20.784 -6.638 -0.819 -0.454 H13 FTJ 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 FTJ N2 C8 DOUB Y N 1 FTJ N2 C1 SING Y N 2 FTJ C8 C7 SING Y N 3 FTJ C2 C1 DOUB Y N 4 FTJ C2 C3 SING Y N 5 FTJ C1 C6 SING Y N 6 FTJ C7 O1 SING N N 7 FTJ C7 N1 DOUB Y N 8 FTJ O1 C9 SING N N 9 FTJ CL1 C3 SING N N 10 FTJ C14 C9 DOUB Y N 11 FTJ C14 C13 SING Y N 12 FTJ C3 C4 DOUB Y N 13 FTJ C6 N1 SING Y N 14 FTJ C6 C5 DOUB Y N 15 FTJ C9 C10 SING Y N 16 FTJ C13 C12 DOUB Y N 17 FTJ C4 C5 SING Y N 18 FTJ C10 C11 DOUB Y N 19 FTJ O3 C16 DOUB N N 20 FTJ C12 C11 SING Y N 21 FTJ C12 O2 SING N N 22 FTJ C16 C15 SING N N 23 FTJ C16 O4 SING N N 24 FTJ C15 O2 SING N N 25 FTJ C15 C17 SING N N 26 FTJ O4 H1 SING N N 27 FTJ C4 H2 SING N N 28 FTJ C2 H3 SING N N 29 FTJ C5 H4 SING N N 30 FTJ C8 H5 SING N N 31 FTJ C10 H6 SING N N 32 FTJ C11 H7 SING N N 33 FTJ C14 H8 SING N N 34 FTJ C13 H9 SING N N 35 FTJ C15 H10 SING N N 36 FTJ C17 H11 SING N N 37 FTJ C17 H12 SING N N 38 FTJ C17 H13 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 FTJ SMILES ACDLabs 12.01 "OC(=O)C(Oc3ccc(Oc2nc1c(cc(cc1)Cl)nc2)cc3)C" FTJ InChI InChI 1.03 "InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)/t10-/m1/s1" FTJ InChIKey InChI 1.03 ABOOPXYCKNFDNJ-SNVBAGLBSA-N FTJ SMILES_CANONICAL CACTVS 3.385 "C[C@@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(O)=O" FTJ SMILES CACTVS 3.385 "C[CH](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(O)=O" FTJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](C(=O)O)Oc1ccc(cc1)Oc2cnc3cc(ccc3n2)Cl" FTJ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(=O)O)Oc1ccc(cc1)Oc2cnc3cc(ccc3n2)Cl" # 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 FTJ "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid" FTJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-[4-(6-chloranylquinoxalin-2-yl)oxyphenoxy]propanoic 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 FTJ "Create component" 2018-04-17 RCSB FTJ "Initial release" 2018-08-15 RCSB #