data_7SU
# 
_chem_comp.id                                    7SU 
_chem_comp.name                                  "(E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1H-indol-4-yl)acrylic acid " 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H18 Cl3 F N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2E)-3-(1-{[5-(2-Fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazol-4-yl]carbonyl}-3-methyl-1H-indol-4-yl)prop-2-enoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-08-25 
_chem_comp.pdbx_modified_date                    2022-07-08 
_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                        535.779 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7SU 
_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        7PJN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
7SU C3  C1  C  0 1 Y N N 32.058 -5.744  -36.326 4.021  -0.012 0.662  C3  7SU 1  
7SU C2  C2  C  0 1 N N N 31.159 -4.746  -35.720 5.056  0.435  -0.276 C2  7SU 2  
7SU C1  C3  C  0 1 N N N 29.846 -4.636  -35.601 6.280  0.785  0.184  C1  7SU 3  
7SU O   O1  O  0 1 N N N 28.053 -3.271  -34.935 7.038  1.273  -1.913 O   7SU 4  
7SU N1  N1  N  0 1 Y N N 31.391 -10.965 -42.246 -3.563 -1.323 -1.234 N1  7SU 5  
7SU C   C4  C  0 1 N N N 29.227 -3.325  -35.261 7.280  1.217  -0.722 C   7SU 6  
7SU N   N2  N  0 1 Y N N 32.192 -8.637  -38.479 0.562  -0.887 0.395  N   7SU 7  
7SU C10 C5  C  0 1 N N N 28.992 -7.166  -37.334 2.699  0.208  -2.399 C10 7SU 8  
7SU C11 C6  C  0 1 Y N N 30.815 -8.545  -38.420 0.781  -0.583 -0.924 C11 7SU 9  
7SU C12 C7  C  0 1 N N N 32.931 -9.590  -39.197 -0.612 -1.301 0.913  C12 7SU 10 
7SU C13 C8  C  0 1 Y N N 32.317 -10.381 -40.259 -1.755 -1.561 0.025  C13 7SU 11 
7SU C14 C9  C  0 1 Y N N 32.078 -11.708 -40.228 -2.155 -2.751 -0.531 C14 7SU 12 
7SU C15 C10 C  0 1 N N N 32.331 -12.787 -39.217 -1.497 -4.095 -0.352 C15 7SU 13 
7SU C16 C11 C  0 1 N N N 33.479 -13.682 -39.679 -1.610 -4.528 1.112  C16 7SU 14 
7SU C17 C12 C  0 1 N N N 32.675 -12.191 -37.854 -2.191 -5.126 -1.243 C17 7SU 15 
7SU C18 C13 C  0 1 Y N N 31.878 -9.971  -41.551 -2.759 -0.605 -0.491 C18 7SU 16 
7SU C19 C14 C  0 1 Y N N 32.066 -8.635  -42.162 -2.838 0.851  -0.224 C19 7SU 17 
7SU C20 C15 C  0 1 Y N N 33.332 -8.197  -42.534 -2.962 1.317  1.085  C20 7SU 18 
7SU C21 C16 C  0 1 Y N N 33.560 -6.921  -43.008 -3.035 2.675  1.327  C21 7SU 19 
7SU C22 C17 C  0 1 Y N N 32.490 -6.059  -43.111 -2.984 3.572  0.274  C22 7SU 20 
7SU C23 C18 C  0 1 Y N N 31.211 -6.444  -42.768 -2.861 3.115  -1.027 C23 7SU 21 
7SU C24 C19 C  0 1 Y N N 31.013 -7.731  -42.302 -2.781 1.760  -1.281 C24 7SU 22 
7SU C4  C20 C  0 1 Y N N 33.417 -5.464  -36.142 4.319  -0.179 2.017  C4  7SU 23 
7SU C5  C21 C  0 1 Y N N 34.406 -6.233  -36.714 3.341  -0.600 2.896  C5  7SU 24 
7SU C6  C22 C  0 1 Y N N 34.074 -7.315  -37.497 2.057  -0.863 2.455  C6  7SU 25 
7SU C7  C23 C  0 1 Y N N 32.734 -7.614  -37.700 1.730  -0.706 1.115  C7  7SU 26 
7SU C8  C24 C  0 1 Y N N 31.676 -6.864  -37.135 2.711  -0.273 0.207  C8  7SU 27 
7SU C9  C25 C  0 1 Y N N 30.421 -7.518  -37.632 2.059  -0.206 -1.099 C9  7SU 28 
7SU F   F1  F  0 1 N N N 31.189 -13.563 -39.088 -0.147 -4.004 -0.708 F   7SU 29 
7SU O1  O2  O  0 1 N N N 29.985 -2.261  -35.253 8.500  1.566  -0.263 O1  7SU 30 
7SU O2  O3  O  0 1 Y N N 31.512 -12.110 -41.412 -3.241 -2.485 -1.259 O2  7SU 31 
7SU O3  O4  O  0 1 N N N 34.115 -9.761  -38.938 -0.726 -1.458 2.113  O3  7SU 32 
7SU CL  CL1 CL 0 0 N N N 34.681 -9.276  -42.382 -3.027 0.193  2.406  CL  7SU 33 
7SU CL1 CL2 CL 0 0 N N N 32.763 -4.433  -43.677 -3.076 5.278  0.586  CL1 7SU 34 
7SU CL2 CL3 CL 0 0 N N N 29.393 -8.209  -41.906 -2.626 1.189  -2.913 CL2 7SU 35 
7SU H2  H1  H  0 1 N N N 31.691 -3.919  -35.273 4.842  0.485  -1.333 H2  7SU 36 
7SU H1  H3  H  0 1 N N N 29.219 -5.502  -35.751 6.494  0.735  1.241  H1  7SU 37 
7SU H6  H5  H  0 1 N N N 28.658 -7.714  -36.441 2.688  1.295  -2.480 H6  7SU 38 
7SU H7  H6  H  0 1 N N N 28.911 -6.084  -37.152 3.729  -0.148 -2.426 H7  7SU 39 
7SU H8  H7  H  0 1 N N N 28.360 -7.442  -38.191 2.144  -0.224 -3.231 H8  7SU 40 
7SU H9  H8  H  0 1 N N N 30.138 -9.209  -38.937 0.038  -0.639 -1.705 H9  7SU 41 
7SU H11 H9  H  0 1 N N N 33.655 -14.469 -38.931 -2.661 -4.598 1.389  H11 7SU 42 
7SU H12 H10 H  0 1 N N N 33.218 -14.144 -40.642 -1.134 -5.499 1.241  H12 7SU 43 
7SU H10 H11 H  0 1 N N N 34.390 -13.077 -39.797 -1.115 -3.793 1.747  H10 7SU 44 
7SU H14 H12 H  0 1 N N N 32.855 -13.002 -37.133 -2.111 -4.818 -2.286 H14 7SU 45 
7SU H15 H13 H  0 1 N N N 33.580 -11.572 -37.943 -1.715 -6.098 -1.114 H15 7SU 46 
7SU H13 H14 H  0 1 N N N 31.838 -11.569 -37.504 -3.243 -5.197 -0.966 H13 7SU 47 
7SU H16 H15 H  0 1 N N N 34.553 -6.606  -43.291 -3.132 3.037  2.340  H16 7SU 48 
7SU H17 H16 H  0 1 N N N 30.383 -5.757  -42.861 -2.822 3.820  -1.844 H17 7SU 49 
7SU H3  H17 H  0 1 N N N 33.699 -4.618  -35.532 5.318  0.021  2.377  H3  7SU 50 
7SU H4  H18 H  0 1 N N N 35.444 -5.986  -36.548 3.582  -0.726 3.941  H4  7SU 51 
7SU H5  H19 H  0 1 N N N 34.845 -7.923  -37.947 1.305  -1.191 3.157  H5  7SU 52 
7SU H   H20 H  0 1 N N N 29.476 -1.511  -34.967 9.115  1.847  -0.955 H   7SU 53 
# 
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 
7SU CL1 C22 SING N N 1  
7SU C22 C21 DOUB Y N 2  
7SU C22 C23 SING Y N 3  
7SU C21 C20 SING Y N 4  
7SU C23 C24 DOUB Y N 5  
7SU C20 CL  SING N N 6  
7SU C20 C19 DOUB Y N 7  
7SU C24 C19 SING Y N 8  
7SU C24 CL2 SING N N 9  
7SU N1  C18 DOUB Y N 10 
7SU N1  O2  SING Y N 11 
7SU C19 C18 SING N N 12 
7SU C18 C13 SING Y N 13 
7SU O2  C14 SING Y N 14 
7SU C13 C14 DOUB Y N 15 
7SU C13 C12 SING N N 16 
7SU C14 C15 SING N N 17 
7SU C16 C15 SING N N 18 
7SU C15 F   SING N N 19 
7SU C15 C17 SING N N 20 
7SU C12 O3  DOUB N N 21 
7SU C12 N   SING N N 22 
7SU N   C11 SING Y N 23 
7SU N   C7  SING Y N 24 
7SU C11 C9  DOUB Y N 25 
7SU C7  C6  DOUB Y N 26 
7SU C7  C8  SING Y N 27 
7SU C9  C10 SING N N 28 
7SU C9  C8  SING Y N 29 
7SU C6  C5  SING Y N 30 
7SU C8  C3  DOUB Y N 31 
7SU C5  C4  DOUB Y N 32 
7SU C3  C4  SING Y N 33 
7SU C3  C2  SING N N 34 
7SU C2  C1  DOUB N E 35 
7SU C1  C   SING N N 36 
7SU C   O1  SING N N 37 
7SU C   O   DOUB N N 38 
7SU C2  H2  SING N N 39 
7SU C1  H1  SING N N 40 
7SU C10 H6  SING N N 41 
7SU C10 H7  SING N N 42 
7SU C10 H8  SING N N 43 
7SU C11 H9  SING N N 44 
7SU C16 H11 SING N N 45 
7SU C16 H12 SING N N 46 
7SU C16 H10 SING N N 47 
7SU C17 H14 SING N N 48 
7SU C17 H15 SING N N 49 
7SU C17 H13 SING N N 50 
7SU C21 H16 SING N N 51 
7SU C23 H17 SING N N 52 
7SU C4  H3  SING N N 53 
7SU C5  H4  SING N N 54 
7SU C6  H5  SING N N 55 
7SU O1  H   SING N N 56 
# 
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 
7SU InChI            InChI                1.03  "InChI=1S/C25H18Cl3FN2O4/c1-12-11-31(17-6-4-5-13(19(12)17)7-8-18(32)33)24(34)21-22(30-35-23(21)25(2,3)29)20-15(27)9-14(26)10-16(20)28/h4-11H,1-3H3,(H,32,33)/b8-7+" 
7SU InChIKey         InChI                1.03  BOOMBLZEOHXPPX-BQYQJAHWSA-N                                                                                                                                         
7SU SMILES_CANONICAL CACTVS               3.385 "Cc1cn(C(=O)c2c(onc2c3c(Cl)cc(Cl)cc3Cl)C(C)(C)F)c4cccc(\C=C\C(O)=O)c14"                                                                                             
7SU SMILES           CACTVS               3.385 "Cc1cn(C(=O)c2c(onc2c3c(Cl)cc(Cl)cc3Cl)C(C)(C)F)c4cccc(C=CC(O)=O)c14"                                                                                               
7SU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cn(c2c1c(ccc2)/C=C/C(=O)O)C(=O)c3c(noc3C(C)(C)F)c4c(cc(cc4Cl)Cl)Cl"                                                                                             
7SU SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cn(c2c1c(ccc2)C=CC(=O)O)C(=O)c3c(noc3C(C)(C)F)c4c(cc(cc4Cl)Cl)Cl"                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           7SU 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(~{E})-3-[1-[[5-(2-fluoranylpropan-2-yl)-3-[2,4,6-tris(chloranyl)phenyl]-1,2-oxazol-4-yl]carbonyl]-3-methyl-indol-4-yl]prop-2-enoic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      7SU 
_pdbx_chem_comp_synonyms.name         "(2E)-3-(1-{[5-(2-Fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazol-4-yl]carbonyl}-3-methyl-1H-indol-4-yl)prop-2-enoic acid" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7SU "Create component" 2021-08-25 PDBE 
7SU "Modify formula"   2021-09-01 PDBE 
7SU "Modify name"      2021-09-07 PDBE 
7SU "Modify synonyms"  2021-10-04 PDBE 
7SU "Modify synonyms"  2021-10-11 PDBE 
7SU "Initial release"  2022-07-13 RCSB 
# 
