data_8FI
# 
_chem_comp.id                                    8FI 
_chem_comp.name                                  "2-{[2-(2H-indazol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 F3 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-09-16 
_chem_comp.pdbx_modified_date                    2022-09-23 
_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                        349.307 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8FI 
_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        7S7A 
_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 
8FI C13 C1  C 0 1 Y N N -21.293 -2.948 -17.491 -1.196 -0.517 -0.052 C13 8FI 1  
8FI C15 C2  C 0 1 N N N -20.162 -2.730 -19.751 1.251  -0.472 -0.392 C15 8FI 2  
8FI C17 C3  C 0 1 Y N N -18.691 -2.422 -21.836 3.706  -0.697 -0.660 C17 8FI 3  
8FI C20 C4  C 0 1 Y N N -18.520 -1.147 -23.676 5.603  0.578  -0.614 C20 8FI 4  
8FI C21 C5  C 0 1 Y N N -18.549 -1.059 -22.296 4.480  0.070  0.190  C21 8FI 5  
8FI C22 C6  C 0 1 Y N N -18.431 0.202  -21.671 4.406  0.426  1.554  C22 8FI 6  
8FI C24 C7  C 0 1 Y N N -18.280 1.256  -23.860 6.430  1.706  1.327  C24 8FI 7  
8FI C02 C8  C 0 1 N N N -19.893 -3.569 -15.482 -2.357 -2.670 0.435  C02 8FI 8  
8FI C04 C9  C 0 1 Y N N -21.219 -3.169 -16.120 -2.390 -1.220 0.178  C04 8FI 9  
8FI C05 C10 C 0 1 Y N N -22.355 -3.017 -15.336 -3.608 -0.536 0.161  C05 8FI 10 
8FI C06 C11 C 0 1 Y N N -23.558 -2.650 -15.931 -3.631 0.820  -0.080 C06 8FI 11 
8FI C07 C12 C 0 1 N N N -24.835 -2.473 -15.093 -4.946 1.556  -0.097 C07 8FI 12 
8FI C11 C13 C 0 1 Y N N -23.624 -2.430 -17.298 -2.451 1.512  -0.307 C11 8FI 13 
8FI C12 C14 C 0 1 Y N N -22.486 -2.573 -18.082 -1.240 0.850  -0.294 C12 8FI 14 
8FI C16 C15 C 0 1 N N N -18.770 -2.897 -20.382 2.441  -1.429 -0.290 C16 8FI 15 
8FI C23 C16 C 0 1 Y N N -18.299 1.344  -22.460 5.364  1.223  2.090  C23 8FI 16 
8FI C25 C17 C 0 1 Y N N -18.387 0.011  -24.476 6.562  1.403  0.011  C25 8FI 17 
8FI F08 F1  F 0 1 N N N -25.663 -3.527 -15.284 -5.959 0.691  -0.526 F08 8FI 18 
8FI F09 F2  F 0 1 N N N -24.530 -2.397 -13.761 -5.240 2.016  1.191  F09 8FI 19 
8FI F10 F3  F 0 1 N N N -25.483 -1.332 -15.479 -4.860 2.644  -0.973 F10 8FI 20 
8FI N14 N1  N 0 1 N N N -20.099 -3.090 -18.333 0.022  -1.183 -0.033 N14 8FI 21 
8FI N18 N2  N 0 1 Y N N -18.755 -3.204 -22.896 4.277  -0.672 -1.872 N18 8FI 22 
8FI N19 N3  N 0 1 Y N N -18.648 -2.445 -23.996 5.438  0.109  -1.837 N19 8FI 23 
8FI O01 O1  O 0 1 N N N -19.892 -4.134 -14.358 -3.509 -3.362 0.541  O01 8FI 24 
8FI O03 O2  O 0 1 N N N -18.806 -3.335 -16.075 -1.292 -3.243 0.553  O03 8FI 25 
8FI H1  H1  H 0 1 N N N -20.487 -1.684 -19.850 1.399  0.366  0.289  H1  8FI 26 
8FI H2  H2  H 0 1 N N N -20.879 -3.387 -20.265 1.171  -0.101 -1.414 H2  8FI 27 
8FI H3  H3  H 0 1 N N N -18.443 0.281  -20.594 3.593  0.067  2.166  H3  8FI 28 
8FI H4  H4  H 0 1 N N N -18.183 2.150  -24.458 7.169  2.338  1.797  H4  8FI 29 
8FI H5  H5  H 0 1 N N N -22.305 -3.183 -14.270 -4.530 -1.070 0.336  H5  8FI 30 
8FI H6  H6  H 0 1 N N N -24.561 -2.147 -17.754 -2.480 2.575  -0.495 H6  8FI 31 
8FI H7  H7  H 0 1 N N N -22.533 -2.393 -19.146 -0.326 1.397  -0.471 H7  8FI 32 
8FI H8  H8  H 0 1 N N N -18.500 -3.963 -20.350 2.522  -1.800 0.732  H8  8FI 33 
8FI H9  H9  H 0 1 N N N -18.048 -2.318 -19.788 2.294  -2.267 -0.971 H9  8FI 34 
8FI H10 H10 H 0 1 N N N -18.210 2.311  -21.986 5.301  1.492  3.134  H10 8FI 35 
8FI H11 H11 H 0 1 N N N -18.369 -0.069 -25.553 7.397  1.791  -0.554 H11 8FI 36 
8FI H12 H12 H 0 1 N N N -19.827 -4.051 -18.290 0.058  -2.119 0.219  H12 8FI 37 
8FI H13 H13 H 0 1 N N N -18.865 -4.198 -22.882 3.935  -1.128 -2.657 H13 8FI 38 
8FI H14 H14 H 0 1 N N N -18.997 -4.318 -14.096 -3.438 -4.311 0.710  H14 8FI 39 
# 
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 
8FI C25 C24 DOUB Y N 1  
8FI C25 C20 SING Y N 2  
8FI N19 C20 DOUB Y N 3  
8FI N19 N18 SING Y N 4  
8FI C24 C23 SING Y N 5  
8FI C20 C21 SING Y N 6  
8FI N18 C17 SING Y N 7  
8FI C23 C22 DOUB Y N 8  
8FI C21 C17 DOUB Y N 9  
8FI C21 C22 SING Y N 10 
8FI C17 C16 SING N N 11 
8FI C16 C15 SING N N 12 
8FI C15 N14 SING N N 13 
8FI N14 C13 SING N N 14 
8FI C12 C13 DOUB Y N 15 
8FI C12 C11 SING Y N 16 
8FI C13 C04 SING Y N 17 
8FI C11 C06 DOUB Y N 18 
8FI C04 C02 SING N N 19 
8FI C04 C05 DOUB Y N 20 
8FI O03 C02 DOUB N N 21 
8FI C06 C05 SING Y N 22 
8FI C06 C07 SING N N 23 
8FI C02 O01 SING N N 24 
8FI F10 C07 SING N N 25 
8FI F08 C07 SING N N 26 
8FI C07 F09 SING N N 27 
8FI C15 H1  SING N N 28 
8FI C15 H2  SING N N 29 
8FI C22 H3  SING N N 30 
8FI C24 H4  SING N N 31 
8FI C05 H5  SING N N 32 
8FI C11 H6  SING N N 33 
8FI C12 H7  SING N N 34 
8FI C16 H8  SING N N 35 
8FI C16 H9  SING N N 36 
8FI C23 H10 SING N N 37 
8FI C25 H11 SING N N 38 
8FI N14 H12 SING N N 39 
8FI N18 H13 SING N N 40 
8FI O01 H14 SING N N 41 
# 
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 
8FI SMILES           ACDLabs              12.01 "FC(F)(F)c1ccc(NCCc2[NH]nc3ccccc23)c(c1)C(=O)O"                                                                                         
8FI InChI            InChI                1.03  "InChI=1S/C17H14F3N3O2/c18-17(19,20)10-5-6-13(12(9-10)16(24)25)21-8-7-15-11-3-1-2-4-14(11)22-23-15/h1-6,9,21H,7-8H2,(H,22,23)(H,24,25)" 
8FI InChIKey         InChI                1.03  WSXHJABEUABMJU-UHFFFAOYSA-N                                                                                                             
8FI SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cc(ccc1NCCc2[nH]nc3ccccc23)C(F)(F)F"                                                                                           
8FI SMILES           CACTVS               3.385 "OC(=O)c1cc(ccc1NCCc2[nH]nc3ccccc23)C(F)(F)F"                                                                                           
8FI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c([nH]n2)CCNc3ccc(cc3C(=O)O)C(F)(F)F"                                                                                       
8FI SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c([nH]n2)CCNc3ccc(cc3C(=O)O)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 
8FI "SYSTEMATIC NAME" ACDLabs              12.01 "2-{[2-(2H-indazol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid"  
8FI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[2-(2~{H}-indazol-3-yl)ethylamino]-5-(trifluoromethyl)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 
8FI "Create component" 2021-09-16 RCSB 
8FI "Initial release"  2022-09-28 RCSB 
# 
