data_QJS # _chem_comp.id QJS _chem_comp.name "5-fluoranyl-3-[[(1~{S},2~{S})-2-phenylcyclopropyl]carbonylamino]-1~{H}-indole-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 F N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-06 _chem_comp.pdbx_modified_date 2017-02-10 _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 338.332 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QJS _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 5MT0 _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 QJS C2 C1 C 0 1 Y N N 10.406 13.080 0.772 -2.497 3.161 0.172 C2 QJS 1 QJS C3 C2 C 0 1 Y N N 10.235 12.351 1.956 -1.743 2.021 0.335 C3 QJS 2 QJS C13 C3 C 0 1 N N N 8.943 10.861 4.975 0.440 -0.662 -0.246 C13 QJS 3 QJS C15 C4 C 0 1 N N S 9.157 10.837 6.431 1.875 -0.953 0.112 C15 QJS 4 QJS C17 C5 C 0 1 N N S 8.089 11.142 7.379 2.951 -0.546 -0.896 C17 QJS 5 QJS C19 C6 C 0 1 N N N 9.039 12.273 7.064 2.603 -2.023 -0.704 C19 QJS 6 QJS C22 C7 C 0 1 Y N N 8.130 10.239 8.646 4.270 -0.064 -0.349 C22 QJS 7 QJS C23 C8 C 0 1 Y N N 6.981 9.483 8.808 4.718 1.209 -0.646 C23 QJS 8 QJS C25 C9 C 0 1 Y N N 6.857 8.648 9.932 5.928 1.650 -0.144 C25 QJS 9 QJS C27 C10 C 0 1 Y N N 7.976 8.509 10.802 6.690 0.818 0.655 C27 QJS 10 QJS C29 C11 C 0 1 Y N N 9.110 9.293 10.610 6.242 -0.455 0.952 C29 QJS 11 QJS F1 F1 F 0 1 N N N 10.938 14.334 0.842 -1.912 4.374 0.273 F1 QJS 12 QJS C5 C12 C 0 1 Y N N 9.648 11.087 1.823 -2.353 0.766 0.228 C5 QJS 13 QJS C6 C13 C 0 1 Y N N 9.306 10.568 0.580 -3.730 0.675 -0.043 C6 QJS 14 QJS N7 N1 N 0 1 Y N N 8.793 9.292 0.717 -4.065 -0.659 -0.094 N7 QJS 15 QJS C9 C14 C 0 1 Y N N 8.739 8.965 2.010 -2.941 -1.436 0.138 C9 QJS 16 QJS C10 C15 C 0 1 Y N N 9.307 9.952 2.751 -1.857 -0.608 0.343 C10 QJS 17 QJS N11 N2 N 0 1 N N N 9.477 9.967 4.130 -0.549 -1.000 0.606 N11 QJS 18 QJS O14 O1 O 0 1 N N N 8.179 11.739 4.441 0.175 -0.124 -1.300 O14 QJS 19 QJS C31 C16 C 0 1 Y N N 9.171 10.151 9.509 5.030 -0.895 0.454 C31 QJS 20 QJS C33 C17 C 0 1 N N N 8.263 7.699 2.501 -2.910 -2.854 0.160 C33 QJS 21 QJS O34 O2 O 0 1 N N N 8.529 7.233 3.564 -4.062 -3.555 0.112 O34 QJS 22 QJS O35 O3 O 0 1 N N N 7.507 7.029 1.657 -1.844 -3.438 0.223 O35 QJS 23 QJS C37 C18 C 0 1 Y N N 9.506 11.272 -0.618 -4.473 1.843 -0.203 C37 QJS 24 QJS C39 C19 C 0 1 Y N N 10.036 12.552 -0.487 -3.858 3.070 -0.102 C39 QJS 25 QJS H1 H1 H 0 1 N N N 10.539 12.742 2.916 -0.686 2.094 0.543 H1 QJS 26 QJS H2 H2 H 0 1 N N N 9.999 10.233 6.801 2.121 -0.874 1.171 H2 QJS 27 QJS H3 H3 H 0 1 N N N 7.085 11.252 6.943 2.621 -0.066 -1.818 H3 QJS 28 QJS H4 H4 H 0 1 N N N 9.768 12.616 7.813 3.328 -2.647 -0.182 H4 QJS 29 QJS H5 H5 H 0 1 N N N 8.709 13.128 6.455 2.045 -2.516 -1.500 H5 QJS 30 QJS H6 H6 H 0 1 N N N 6.187 9.535 8.077 4.123 1.859 -1.270 H6 QJS 31 QJS H7 H7 H 0 1 N N N 5.934 8.124 10.131 6.279 2.645 -0.376 H7 QJS 32 QJS H8 H8 H 0 1 N N N 7.945 7.795 11.611 7.636 1.163 1.046 H8 QJS 33 QJS H9 H9 H 0 1 N N N 9.935 9.239 11.305 6.837 -1.106 1.575 H9 QJS 34 QJS H10 H10 H 0 1 N N N 8.506 8.703 -0.038 -4.956 -1.003 -0.266 H10 QJS 35 QJS H11 H11 H 0 1 N N N 10.048 9.248 4.527 -0.348 -1.516 1.402 H11 QJS 36 QJS H12 H12 H 0 1 N N N 10.055 10.749 9.344 4.677 -1.888 0.689 H12 QJS 37 QJS H13 H13 H 0 1 N N N 8.121 6.379 3.647 -3.940 -4.515 0.132 H13 QJS 38 QJS H14 H14 H 0 1 N N N 9.264 10.847 -1.581 -5.530 1.785 -0.417 H14 QJS 39 QJS H15 H15 H 0 1 N N N 10.168 13.159 -1.371 -4.440 3.971 -0.228 H15 QJS 40 # 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 QJS C37 C39 DOUB Y N 1 QJS C37 C6 SING Y N 2 QJS C39 C2 SING Y N 3 QJS C6 N7 SING Y N 4 QJS C6 C5 DOUB Y N 5 QJS N7 C9 SING Y N 6 QJS C2 F1 SING N N 7 QJS C2 C3 DOUB Y N 8 QJS O35 C33 DOUB N N 9 QJS C5 C3 SING Y N 10 QJS C5 C10 SING Y N 11 QJS C9 C33 SING N N 12 QJS C9 C10 DOUB Y N 13 QJS C33 O34 SING N N 14 QJS C10 N11 SING N N 15 QJS N11 C13 SING N N 16 QJS O14 C13 DOUB N N 17 QJS C13 C15 SING N N 18 QJS C15 C19 SING N N 19 QJS C15 C17 SING N N 20 QJS C19 C17 SING N N 21 QJS C17 C22 SING N N 22 QJS C22 C23 DOUB Y N 23 QJS C22 C31 SING Y N 24 QJS C23 C25 SING Y N 25 QJS C31 C29 DOUB Y N 26 QJS C25 C27 DOUB Y N 27 QJS C29 C27 SING Y N 28 QJS C3 H1 SING N N 29 QJS C15 H2 SING N N 30 QJS C17 H3 SING N N 31 QJS C19 H4 SING N N 32 QJS C19 H5 SING N N 33 QJS C23 H6 SING N N 34 QJS C25 H7 SING N N 35 QJS C27 H8 SING N N 36 QJS C29 H9 SING N N 37 QJS N7 H10 SING N N 38 QJS N11 H11 SING N N 39 QJS C31 H12 SING N N 40 QJS O34 H13 SING N N 41 QJS C37 H14 SING N N 42 QJS C39 H15 SING N N 43 # 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 QJS InChI InChI 1.03 "InChI=1S/C19H15FN2O3/c20-11-6-7-15-14(8-11)16(17(21-15)19(24)25)22-18(23)13-9-12(13)10-4-2-1-3-5-10/h1-8,12-13,21H,9H2,(H,22,23)(H,24,25)/t12-,13+/m1/s1" QJS InChIKey InChI 1.03 LBCNHUJFDVBZDB-OLZOCXBDSA-N QJS SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H]3C[C@@H]3c4ccccc4" QJS SMILES CACTVS 3.385 "OC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[CH]3C[CH]3c4ccccc4" QJS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3c4cc(ccc4[nH]c3C(=O)O)F" QJS SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2CC2C(=O)Nc3c4cc(ccc4[nH]c3C(=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 QJS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-fluoranyl-3-[[(1~{S},2~{S})-2-phenylcyclopropyl]carbonylamino]-1~{H}-indole-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 QJS "Create component" 2017-01-06 RCSB QJS "Initial release" 2017-02-15 RCSB #