data_79U
# 
_chem_comp.id                                    79U 
_chem_comp.name                                  "4-[3-[2-chloranyl-6-(trifluoromethyl)phenoxy]-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H17 Cl F3 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-09-19 
_chem_comp.pdbx_modified_date                    2016-11-11 
_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                        503.858 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     79U 
_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        5LWP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
79U FAA F1  F  0 1 N N N 33.639 -20.671 25.691 -3.028 2.151  2.030  FAA 79U 1  
79U CAB C1  C  0 1 N N N 32.698 -19.971 24.985 -1.719 2.643  2.044  CAB 79U 2  
79U FAC F2  F  0 1 N N N 31.462 -20.407 25.342 -1.574 3.553  3.097  FAC 79U 3  
79U FAD F3  F  0 1 N N N 32.814 -20.205 23.615 -0.823 1.582  2.218  FAD 79U 4  
79U CAE C2  C  0 1 Y N N 32.910 -18.598 25.305 -1.428 3.336  0.738  CAE 79U 5  
79U CAF C3  C  0 1 Y N N 34.037 -18.218 26.060 -1.082 4.673  0.726  CAF 79U 6  
79U CAG C4  C  0 1 Y N N 34.261 -16.880 26.404 -0.815 5.310  -0.472 CAG 79U 7  
79U CAH C5  C  0 1 Y N N 33.355 -15.913 25.975 -0.895 4.611  -1.662 CAH 79U 8  
79U CAI C6  C  0 1 Y N N 32.244 -16.303 25.212 -1.240 3.272  -1.657 CAI 79U 9  
79U CL1 CL1 CL 0 0 N N N 31.058 -15.126 24.658 -1.340 2.395  -3.151 CL1 79U 10 
79U CAK C7  C  0 1 Y N N 32.011 -17.630 24.917 -1.502 2.629  -0.454 CAK 79U 11 
79U OAL O1  O  0 1 N N N 30.895 -17.976 24.122 -1.842 1.314  -0.446 OAL 79U 12 
79U CAM C8  C  0 1 Y N N 29.596 -18.046 24.608 -0.844 0.398  -0.349 CAM 79U 13 
79U NAN N1  N  0 1 Y N N 29.270 -17.544 25.808 0.433  0.656  -0.262 NAN 79U 14 
79U CAO C9  C  0 1 Y N N 28.481 -18.540 24.007 -1.005 -1.058 -0.318 CAO 79U 15 
79U CAP C10 C  0 1 Y N N 28.239 -19.121 22.780 -2.108 -1.909 -0.372 CAP 79U 16 
79U CAQ C11 C  0 1 Y N N 26.943 -19.599 22.455 -1.913 -3.284 -0.318 CAQ 79U 17 
79U CAR C12 C  0 1 N N N 26.685 -20.169 21.183 -3.073 -4.196 -0.375 CAR 79U 18 
79U OAS O2  O  0 1 N N N 25.949 -19.566 20.410 -3.005 -5.228 -1.014 OAS 79U 19 
79U NAT N2  N  0 1 N N N 27.291 -21.322 20.792 -4.208 -3.884 0.282  NAT 79U 20 
79U CAV C13 C  0 1 N N N 27.036 -21.802 19.424 -4.329 -2.592 0.963  CAV 79U 21 
79U CAU C14 C  0 1 N N N 28.084 -22.183 21.729 -5.320 -4.836 0.316  CAU 79U 22 
79U CAW C15 C  0 1 Y N N 25.898 -19.393 23.388 -0.616 -3.808 -0.212 CAW 79U 23 
79U CAX C16 C  0 1 Y N N 26.225 -18.763 24.603 0.465  -2.980 -0.158 CAX 79U 24 
79U CAY C17 C  0 1 Y N N 27.484 -18.364 24.921 0.292  -1.597 -0.211 CAY 79U 25 
79U NAZ N3  N  0 1 Y N N 28.035 -17.785 26.054 1.160  -0.536 -0.177 NAZ 79U 26 
79U CBA C18 C  0 1 Y N N 27.405 -17.390 27.201 2.547  -0.630 -0.073 CBA 79U 27 
79U CBB C19 C  0 1 Y N N 26.381 -18.157 27.808 3.357  0.291  -0.732 CBB 79U 28 
79U CBC C20 C  0 1 Y N N 25.739 -17.711 28.954 4.727  0.201  -0.631 CBC 79U 29 
79U CBD C21 C  0 1 Y N N 26.085 -16.482 29.563 5.304  -0.817 0.133  CBD 79U 30 
79U CBE C22 C  0 1 N N N 25.401 -16.029 30.750 6.772  -0.916 0.244  CBE 79U 31 
79U OBG O3  O  0 1 N N N 25.601 -14.879 31.239 7.480  -0.112 -0.330 OBG 79U 32 
79U OBF O4  O  0 1 N N N 24.474 -16.711 31.258 7.327  -1.898 0.981  OBF 79U 33 
79U CBH C23 C  0 1 Y N N 27.132 -15.731 28.991 4.488  -1.740 0.793  CBH 79U 34 
79U CBI C24 C  0 1 Y N N 27.771 -16.170 27.820 3.119  -1.641 0.693  CBI 79U 35 
79U H1  H1  H  0 1 N N N 34.741 -18.973 26.379 -1.020 5.222  1.655  H1  79U 36 
79U H2  H2  H  0 1 N N N 35.123 -16.602 26.993 -0.545 6.356  -0.478 H2  79U 37 
79U H3  H3  H  0 1 N N N 33.506 -14.874 26.227 -0.686 5.111  -2.596 H3  79U 38 
79U H4  H4  H  0 1 N N N 29.041 -19.213 22.062 -3.106 -1.503 -0.454 H4  79U 39 
79U H5  H5  H  0 1 N N N 27.589 -22.737 19.254 -4.671 -1.838 0.254  H5  79U 40 
79U H6  H6  H  0 1 N N N 25.959 -21.985 19.294 -5.047 -2.677 1.778  H6  79U 41 
79U H7  H7  H  0 1 N N N 27.369 -21.043 18.701 -3.358 -2.300 1.363  H7  79U 42 
79U H8  H8  H  0 1 N N N 28.179 -21.677 22.701 -5.048 -5.733 -0.241 H8  79U 43 
79U H9  H9  H  0 1 N N N 27.570 -23.146 21.866 -5.539 -5.103 1.350  H9  79U 44 
79U H10 H10 H  0 1 N N N 29.085 -22.358 21.307 -6.202 -4.382 -0.136 H10 79U 45 
79U H11 H11 H  0 1 N N N 24.887 -19.708 23.175 -0.473 -4.878 -0.170 H11 79U 46 
79U H12 H12 H  0 1 N N N 25.435 -18.588 25.319 1.458  -3.396 -0.076 H12 79U 47 
79U H13 H13 H  0 1 N N N 26.096 -19.103 27.372 2.910  1.077  -1.322 H13 79U 48 
79U H14 H14 H  0 1 N N N 24.958 -18.315 29.391 5.354  0.916  -1.142 H14 79U 49 
79U H15 H15 H  0 1 N N N 24.064 -16.217 31.958 8.293  -1.922 1.024  H15 79U 50 
79U H16 H16 H  0 1 N N N 27.446 -14.809 29.458 4.931  -2.528 1.384  H16 79U 51 
79U H17 H17 H  0 1 N N N 28.554 -15.567 27.384 2.488  -2.352 1.206  H17 79U 52 
# 
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 
79U CAV NAT SING N N 1  
79U OAS CAR DOUB N N 2  
79U NAT CAR SING N N 3  
79U NAT CAU SING N N 4  
79U CAR CAQ SING N N 5  
79U CAQ CAP DOUB Y N 6  
79U CAQ CAW SING Y N 7  
79U CAP CAO SING Y N 8  
79U CAW CAX DOUB Y N 9  
79U FAD CAB SING N N 10 
79U CAO CAM SING Y N 11 
79U CAO CAY DOUB Y N 12 
79U OAL CAM SING N N 13 
79U OAL CAK SING N N 14 
79U CAX CAY SING Y N 15 
79U CAM NAN DOUB Y N 16 
79U CL1 CAI SING N N 17 
79U CAK CAI DOUB Y N 18 
79U CAK CAE SING Y N 19 
79U CAY NAZ SING Y N 20 
79U CAB CAE SING N N 21 
79U CAB FAC SING N N 22 
79U CAB FAA SING N N 23 
79U CAI CAH SING Y N 24 
79U CAE CAF DOUB Y N 25 
79U NAN NAZ SING Y N 26 
79U CAH CAG DOUB Y N 27 
79U NAZ CBA SING N N 28 
79U CAF CAG SING Y N 29 
79U CBA CBB DOUB Y N 30 
79U CBA CBI SING Y N 31 
79U CBB CBC SING Y N 32 
79U CBI CBH DOUB Y N 33 
79U CBC CBD DOUB Y N 34 
79U CBH CBD SING Y N 35 
79U CBD CBE SING N N 36 
79U CBE OBG DOUB N N 37 
79U CBE OBF SING N N 38 
79U CAF H1  SING N N 39 
79U CAG H2  SING N N 40 
79U CAH H3  SING N N 41 
79U CAP H4  SING N N 42 
79U CAV H5  SING N N 43 
79U CAV H6  SING N N 44 
79U CAV H7  SING N N 45 
79U CAU H8  SING N N 46 
79U CAU H9  SING N N 47 
79U CAU H10 SING N N 48 
79U CAW H11 SING N N 49 
79U CAX H12 SING N N 50 
79U CBB H13 SING N N 51 
79U CBC H14 SING N N 52 
79U OBF H15 SING N N 53 
79U CBH H16 SING N N 54 
79U CBI H17 SING N N 55 
# 
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 
79U InChI            InChI                1.03  "InChI=1S/C24H17ClF3N3O4/c1-30(2)22(32)14-8-11-19-16(12-14)21(29-31(19)15-9-6-13(7-10-15)23(33)34)35-20-17(24(26,27)28)4-3-5-18(20)25/h3-12H,1-2H3,(H,33,34)" 
79U InChIKey         InChI                1.03  PRFOAGMHUSKCKE-UHFFFAOYSA-N                                                                                                                                   
79U SMILES_CANONICAL CACTVS               3.385 "CN(C)C(=O)c1ccc2n(nc(Oc3c(Cl)cccc3C(F)(F)F)c2c1)c4ccc(cc4)C(O)=O"                                                                                            
79U SMILES           CACTVS               3.385 "CN(C)C(=O)c1ccc2n(nc(Oc3c(Cl)cccc3C(F)(F)F)c2c1)c4ccc(cc4)C(O)=O"                                                                                            
79U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CN(C)C(=O)c1ccc2c(c1)c(nn2c3ccc(cc3)C(=O)O)Oc4c(cccc4Cl)C(F)(F)F"                                                                                            
79U SMILES           "OpenEye OEToolkits" 2.0.5 "CN(C)C(=O)c1ccc2c(c1)c(nn2c3ccc(cc3)C(=O)O)Oc4c(cccc4Cl)C(F)(F)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 
79U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "4-[3-[2-chloranyl-6-(trifluoromethyl)phenoxy]-5-(dimethylcarbamoyl)indazol-1-yl]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 
79U "Create component" 2016-09-19 EBI  
79U "Initial release"  2016-11-16 RCSB 
# 
