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 #