data_6Y7 # _chem_comp.id 6Y7 _chem_comp.name "3-[6-chloranyl-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoranyl-indol-3-yl]sulfanyl-2-fluoranyl-benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H18 Cl F2 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-22 _chem_comp.pdbx_modified_date 2016-11-04 _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 473.923 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6Y7 _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 5KXA _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 6Y7 C1 C1 C 0 1 Y N N -39.306 26.446 -49.466 -1.754 -0.861 -0.301 C1 6Y7 1 6Y7 C2 C2 C 0 1 Y N N -37.374 27.672 -48.965 -2.801 1.344 0.095 C2 6Y7 2 6Y7 C4 C3 C 0 1 N N N -35.091 27.754 -46.149 -6.124 2.750 -0.116 C4 6Y7 3 6Y7 C6 C4 C 0 1 Y N N -36.142 27.764 -49.597 -2.804 2.209 1.199 C6 6Y7 4 6Y7 C7 C5 C 0 1 Y N N -39.139 28.476 -50.462 -0.516 0.965 -0.764 C7 6Y7 5 6Y7 C8 C6 C 0 1 N N N -38.702 29.800 -50.931 -0.124 2.413 -0.911 C8 6Y7 6 6Y7 C9 C7 C 0 1 N N N -38.468 30.858 -49.860 1.080 2.731 -1.801 C9 6Y7 7 6Y7 C10 C8 C 0 1 N N N -39.718 30.920 -50.755 1.199 2.853 -0.281 C10 6Y7 8 6Y7 C11 C9 C 0 1 Y N N -40.394 27.845 -50.887 0.271 -0.086 -1.063 C11 6Y7 9 6Y7 C12 C10 C 0 1 Y N N -40.894 28.379 -53.560 2.894 -0.009 -0.214 C12 6Y7 10 6Y7 C13 C11 C 0 1 Y N N -39.862 27.488 -53.885 2.277 -0.051 1.030 C13 6Y7 11 6Y7 CL CL1 CL 0 0 N N N -39.843 22.718 -47.825 -3.631 -4.321 0.396 CL 6Y7 12 6Y7 C22 C12 C 0 1 Y N N -40.130 24.197 -48.765 -2.432 -3.148 -0.054 C22 6Y7 13 6Y7 C C13 C 0 1 Y N N -39.106 25.228 -48.689 -2.716 -1.802 0.059 C 6Y7 14 6Y7 F F1 F 0 1 N N N -38.070 24.991 -47.922 -3.921 -1.399 0.517 F 6Y7 15 6Y7 C21 C14 C 0 1 Y N N -41.255 24.367 -49.547 -1.195 -3.573 -0.523 C21 6Y7 16 6Y7 C20 C15 C 0 1 Y N N -41.450 25.515 -50.308 -0.239 -2.665 -0.880 C20 6Y7 17 6Y7 C19 C16 C 0 1 Y N N -40.518 26.528 -50.264 -0.504 -1.299 -0.775 C19 6Y7 18 6Y7 S S1 S 0 1 N N N -41.554 28.527 -52.001 1.920 -0.019 -1.682 S 6Y7 19 6Y7 C18 C17 C 0 1 Y N N -41.448 29.247 -54.615 4.281 0.046 -0.300 C18 6Y7 20 6Y7 F1 F2 F 0 1 N N N -42.410 30.119 -54.351 4.884 0.093 -1.508 F1 6Y7 21 6Y7 C16 C18 C 0 1 Y N N -40.928 29.169 -55.974 5.047 0.054 0.868 C16 6Y7 22 6Y7 C17 C19 C 0 1 N N N -41.508 30.082 -57.025 6.519 0.113 0.788 C17 6Y7 23 6Y7 O1 O1 O 0 1 N N N -41.260 29.920 -58.213 7.068 0.155 -0.296 O1 6Y7 24 6Y7 O O2 O 0 1 N N N -42.285 31.111 -56.673 7.256 0.120 1.916 O 6Y7 25 6Y7 C15 C20 C 0 1 Y N N -39.884 28.268 -56.205 4.413 0.005 2.113 C15 6Y7 26 6Y7 C14 C21 C 0 1 Y N N -39.376 27.446 -55.189 3.037 -0.044 2.185 C14 6Y7 27 6Y7 N N1 N 0 1 Y N N -38.581 27.557 -49.616 -1.735 0.518 -0.308 N 6Y7 28 6Y7 N2 N2 N 0 1 Y N N -35.217 27.820 -48.617 -3.969 2.802 1.254 N2 6Y7 29 6Y7 N1 N3 N 0 1 Y N N -35.906 27.748 -47.383 -4.751 2.339 0.188 N1 6Y7 30 6Y7 C3 C22 C 0 1 Y N N -37.211 27.639 -47.585 -4.011 1.441 -0.513 C3 6Y7 31 6Y7 C5 C23 C 0 1 N N N -35.009 29.105 -45.481 -7.007 2.530 1.113 C5 6Y7 32 6Y7 H1 H1 H 0 1 N N N -35.533 27.041 -45.437 -6.135 3.806 -0.387 H1 6Y7 33 6Y7 H2 H2 H 0 1 N N N -34.071 27.431 -46.405 -6.504 2.158 -0.948 H2 6Y7 34 6Y7 H3 H3 H 0 1 N N N -35.960 27.786 -50.661 -1.985 2.359 1.887 H3 6Y7 35 6Y7 H4 H4 H 0 1 N N N -38.061 29.845 -51.824 -0.947 3.126 -0.904 H4 6Y7 36 6Y7 H5 H5 H 0 1 N N N -38.564 30.596 -48.796 1.587 1.894 -2.280 H5 6Y7 37 6Y7 H6 H6 H 0 1 N N N -37.664 31.599 -49.984 1.047 3.654 -2.380 H6 6Y7 38 6Y7 H7 H7 H 0 1 N N N -39.810 31.706 -51.519 1.245 3.857 0.141 H7 6Y7 39 6Y7 H8 H8 H 0 1 N N N -40.710 30.703 -50.332 1.785 2.097 0.241 H8 6Y7 40 6Y7 H9 H9 H 0 1 N N N -39.447 26.838 -53.129 1.200 -0.089 1.095 H9 6Y7 41 6Y7 H10 H10 H 0 1 N N N -42.003 23.588 -49.568 -0.988 -4.630 -0.605 H10 6Y7 42 6Y7 H11 H11 H 0 1 N N N -42.328 25.611 -50.930 0.720 -3.004 -1.244 H11 6Y7 43 6Y7 H12 H12 H 0 1 N N N -42.544 31.593 -57.450 8.217 0.159 1.813 H12 6Y7 44 6Y7 H13 H13 H 0 1 N N N -39.457 28.203 -57.195 5.002 0.010 3.019 H13 6Y7 45 6Y7 H14 H14 H 0 1 N N N -38.580 26.756 -55.426 2.550 -0.081 3.149 H14 6Y7 46 6Y7 H15 H15 H 0 1 N N N -37.984 27.545 -46.836 -4.328 0.903 -1.393 H15 6Y7 47 6Y7 H16 H16 H 0 1 N N N -34.389 29.030 -44.575 -6.996 1.474 1.384 H16 6Y7 48 6Y7 H17 H17 H 0 1 N N N -34.558 29.830 -46.174 -6.626 3.122 1.945 H17 6Y7 49 6Y7 H18 H18 H 0 1 N N N -36.020 29.440 -45.207 -8.028 2.836 0.887 H18 6Y7 50 # 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 6Y7 O1 C17 DOUB N N 1 6Y7 C17 O SING N N 2 6Y7 C17 C16 SING N N 3 6Y7 C15 C16 DOUB Y N 4 6Y7 C15 C14 SING Y N 5 6Y7 C16 C18 SING Y N 6 6Y7 C14 C13 DOUB Y N 7 6Y7 C18 F1 SING N N 8 6Y7 C18 C12 DOUB Y N 9 6Y7 C13 C12 SING Y N 10 6Y7 C12 S SING N N 11 6Y7 S C11 SING N N 12 6Y7 C8 C10 SING N N 13 6Y7 C8 C7 SING N N 14 6Y7 C8 C9 SING N N 15 6Y7 C11 C7 DOUB Y N 16 6Y7 C11 C19 SING Y N 17 6Y7 C10 C9 SING N N 18 6Y7 C7 N SING Y N 19 6Y7 C20 C19 DOUB Y N 20 6Y7 C20 C21 SING Y N 21 6Y7 C19 C1 SING Y N 22 6Y7 N C1 SING Y N 23 6Y7 N C2 SING N N 24 6Y7 C6 C2 SING Y N 25 6Y7 C6 N2 DOUB Y N 26 6Y7 C21 C22 DOUB Y N 27 6Y7 C1 C DOUB Y N 28 6Y7 C2 C3 DOUB Y N 29 6Y7 C22 C SING Y N 30 6Y7 C22 CL SING N N 31 6Y7 C F SING N N 32 6Y7 N2 N1 SING Y N 33 6Y7 C3 N1 SING Y N 34 6Y7 N1 C4 SING N N 35 6Y7 C4 C5 SING N N 36 6Y7 C4 H1 SING N N 37 6Y7 C4 H2 SING N N 38 6Y7 C6 H3 SING N N 39 6Y7 C8 H4 SING N N 40 6Y7 C9 H5 SING N N 41 6Y7 C9 H6 SING N N 42 6Y7 C10 H7 SING N N 43 6Y7 C10 H8 SING N N 44 6Y7 C13 H9 SING N N 45 6Y7 C21 H10 SING N N 46 6Y7 C20 H11 SING N N 47 6Y7 O H12 SING N N 48 6Y7 C15 H13 SING N N 49 6Y7 C14 H14 SING N N 50 6Y7 C3 H15 SING N N 51 6Y7 C5 H16 SING N N 52 6Y7 C5 H17 SING N N 53 6Y7 C5 H18 SING N N 54 # 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 6Y7 InChI InChI 1.03 "InChI=1S/C23H18ClF2N3O2S/c1-2-28-11-13(10-27-28)29-20(12-6-7-12)22(15-8-9-16(24)19(26)21(15)29)32-17-5-3-4-14(18(17)25)23(30)31/h3-5,8-12H,2,6-7H2,1H3,(H,30,31)" 6Y7 InChIKey InChI 1.03 BQMMCRXYIIKAOB-UHFFFAOYSA-N 6Y7 SMILES_CANONICAL CACTVS 3.385 "CCn1cc(cn1)n2c(C3CC3)c(Sc4cccc(C(O)=O)c4F)c5ccc(Cl)c(F)c25" 6Y7 SMILES CACTVS 3.385 "CCn1cc(cn1)n2c(C3CC3)c(Sc4cccc(C(O)=O)c4F)c5ccc(Cl)c(F)c25" 6Y7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCn1cc(cn1)n2c3c(ccc(c3F)Cl)c(c2C4CC4)Sc5cccc(c5F)C(=O)O" 6Y7 SMILES "OpenEye OEToolkits" 2.0.5 "CCn1cc(cn1)n2c3c(ccc(c3F)Cl)c(c2C4CC4)Sc5cccc(c5F)C(=O)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 6Y7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "3-[6-chloranyl-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoranyl-indol-3-yl]sulfanyl-2-fluoranyl-benzoic 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 6Y7 "Create component" 2016-07-22 RCSB 6Y7 "Initial release" 2016-11-09 RCSB #