data_A1IF7
# 
_chem_comp.id                                    A1IF7 
_chem_comp.name                                  Enarodustat 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-[[7-oxidanylidene-5-(2-phenylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]carbonylamino]ethanoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-27 
_chem_comp.pdbx_modified_date                    2025-01-24 
_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                        340.333 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IF7 
_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        9FSN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1IF7 C12  C1  C 0 1 N N N N N N -20.296 19.626 -4.346 1.069  -0.025 0.489  C12  A1IF7 1  
A1IF7 C14  C2  C 0 1 N N N N N N -18.441 19.855 -5.725 -0.690 1.523  0.087  C14  A1IF7 2  
A1IF7 C16  C3  C 0 1 N N N N N N -17.488 17.914 -5.543 0.347  3.431  0.056  C16  A1IF7 3  
A1IF7 N17  N1  N 0 1 N N N N N N -18.571 17.893 -4.784 1.295  2.485  0.283  N17  A1IF7 4  
A1IF7 C02  C4  C 0 1 N N N N N N -18.186 25.396 -8.667 -6.163 -1.234 -0.085 C02  A1IF7 5  
A1IF7 C04  C5  C 0 1 N N N N N N -17.391 24.220 -8.095 -5.376 0.045  -0.214 C04  A1IF7 6  
A1IF7 C06  C6  C 0 1 N N N N N N -17.947 22.019 -7.013 -3.045 0.752  -0.179 C06  A1IF7 7  
A1IF7 C08  C7  C 0 1 N N N N N N -18.794 21.179 -6.050 -1.623 0.478  0.053  C08  A1IF7 8  
A1IF7 C09  C8  C 0 1 N N N N N N -19.949 21.712 -5.492 -1.163 -0.854 0.251  C09  A1IF7 9  
A1IF7 C11  C9  C 0 1 N N N N N N -20.708 20.925 -4.626 0.220  -1.071 0.466  C11  A1IF7 10 
A1IF7 C18  C10 C 0 1 N N N N N N -21.121 18.746 -3.397 2.537  -0.273 0.719  C18  A1IF7 11 
A1IF7 C19  C11 C 0 1 N N N N N N -21.660 17.492 -4.094 3.256  -0.364 -0.629 C19  A1IF7 12 
A1IF7 C20  C12 C 0 1 Y N N N N N -22.457 16.524 -3.209 4.725  -0.612 -0.400 C20  A1IF7 13 
A1IF7 C21  C13 C 0 1 Y N N N N N -23.840 16.601 -3.171 5.593  0.455  -0.264 C21  A1IF7 14 
A1IF7 C22  C14 C 0 1 Y N N N N N -24.568 15.724 -2.381 6.940  0.228  -0.054 C22  A1IF7 15 
A1IF7 C23  C15 C 0 1 Y N N N N N -23.914 14.762 -1.629 7.419  -1.067 0.020  C23  A1IF7 16 
A1IF7 C24  C16 C 0 1 Y N N N N N -22.531 14.678 -1.667 6.551  -2.134 -0.115 C24  A1IF7 17 
A1IF7 C25  C17 C 0 1 Y N N N N N -21.803 15.555 -2.459 5.203  -1.906 -0.319 C25  A1IF7 18 
A1IF7 N05  N2  N 0 1 N N N N N N -18.195 23.445 -7.163 -3.946 -0.247 -0.094 N05  A1IF7 19 
A1IF7 N13  N3  N 0 1 N N N N N N -19.177 19.134 -4.904 0.631  1.248  0.305  N13  A1IF7 20 
A1IF7 N15  N4  N 0 1 N N N N N N -17.400 19.103 -6.118 -0.819 2.853  -0.058 N15  A1IF7 21 
A1IF7 O01  O1  O 0 1 N N N N N N -17.963 26.562 -8.251 -5.588 -2.282 0.090  O01  A1IF7 22 
A1IF7 O03  O2  O 0 1 N N N N N N -19.059 25.207 -9.555 -7.503 -1.209 -0.163 O03  A1IF7 23 
A1IF7 O07  O3  O 0 1 N N N N N N -17.093 21.501 -7.653 -3.411 1.880  -0.448 O07  A1IF7 24 
A1IF7 O10  O4  O 0 1 N N N N N N -20.275 22.822 -5.747 -1.945 -1.792 0.231  O10  A1IF7 25 
A1IF7 H161 H1  H 0 0 N N N N N N -16.792 17.098 -5.672 0.529  4.494  -0.019 H161 A1IF7 26 
A1IF7 H171 H2  H 0 0 N N N N N N -18.892 17.126 -4.228 2.246  2.635  0.406  H171 A1IF7 27 
A1IF7 H042 H3  H 0 0 N N N N N N -17.071 23.568 -8.921 -5.575 0.497  -1.186 H042 A1IF7 28 
A1IF7 H041 H4  H 0 0 N N N N N N -16.506 24.607 -7.569 -5.674 0.736  0.575  H041 A1IF7 29 
A1IF7 H111 H5  H 0 0 N N N N N N -21.607 21.320 -4.177 0.594  -2.074 0.611  H111 A1IF7 30 
A1IF7 H182 H6  H 0 0 N N N N N N -20.483 18.437 -2.556 2.958  0.547  1.300  H182 A1IF7 31 
A1IF7 H181 H7  H 0 0 N N N N N N -21.970 19.333 -3.017 2.667  -1.208 1.263  H181 A1IF7 32 
A1IF7 H191 H8  H 0 0 N N N N N N -22.317 17.818 -4.914 2.836  -1.184 -1.211 H191 A1IF7 33 
A1IF7 H192 H9  H 0 0 N N N N N N -20.802 16.942 -4.508 3.126  0.571  -1.174 H192 A1IF7 34 
A1IF7 H211 H10 H 0 0 N N N N N N -24.353 17.347 -3.759 5.219  1.467  -0.323 H211 A1IF7 35 
A1IF7 H221 H11 H 0 0 N N N N N N -25.646 15.791 -2.352 7.618  1.061  0.052  H221 A1IF7 36 
A1IF7 H231 H12 H 0 0 N N N N N N -24.481 14.079 -1.014 8.472  -1.245 0.184  H231 A1IF7 37 
A1IF7 H241 H13 H 0 0 N N N N N N -22.020 13.930 -1.080 6.925  -3.145 -0.057 H241 A1IF7 38 
A1IF7 H251 H14 H 0 0 N N N N N N -20.726 15.484 -2.492 4.524  -2.740 -0.421 H251 A1IF7 39 
A1IF7 H051 H15 H 0 0 N N N N N N -18.914 23.889 -6.629 -3.647 -1.159 0.047  H051 A1IF7 40 
A1IF7 H1   H16 H 0 1 N N N N N N -19.450 26.038 -9.798 -7.964 -2.054 -0.075 H1   A1IF7 41 
# 
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 
A1IF7 C02 O01  DOUB N N 1  
A1IF7 O03 C02  SING N N 2  
A1IF7 C04 C02  SING N N 3  
A1IF7 N05 C04  SING N N 4  
A1IF7 C06 N05  SING N N 5  
A1IF7 O07 C06  DOUB N N 6  
A1IF7 C08 C06  SING N N 7  
A1IF7 C09 C08  SING N N 8  
A1IF7 O10 C09  DOUB N N 9  
A1IF7 C11 C09  SING N N 10 
A1IF7 C12 C11  DOUB N N 11 
A1IF7 C14 N13  SING N N 12 
A1IF7 N15 C14  SING N N 13 
A1IF7 C16 N15  DOUB N N 14 
A1IF7 N17 C16  SING N N 15 
A1IF7 N13 C12  SING N N 16 
A1IF7 C18 C12  SING N N 17 
A1IF7 C19 C18  SING N N 18 
A1IF7 C20 C19  SING N N 19 
A1IF7 C21 C20  DOUB Y N 20 
A1IF7 C22 C21  SING Y N 21 
A1IF7 C23 C22  DOUB Y N 22 
A1IF7 C24 C23  SING Y N 23 
A1IF7 C25 C24  DOUB Y N 24 
A1IF7 C08 C14  DOUB N N 25 
A1IF7 N13 N17  SING N N 26 
A1IF7 C20 C25  SING Y N 27 
A1IF7 C16 H161 SING N N 28 
A1IF7 N17 H171 SING N N 29 
A1IF7 C04 H042 SING N N 30 
A1IF7 C04 H041 SING N N 31 
A1IF7 C11 H111 SING N N 32 
A1IF7 C18 H182 SING N N 33 
A1IF7 C18 H181 SING N N 34 
A1IF7 C19 H191 SING N N 35 
A1IF7 C19 H192 SING N N 36 
A1IF7 C21 H211 SING N N 37 
A1IF7 C22 H221 SING N N 38 
A1IF7 C23 H231 SING N N 39 
A1IF7 C24 H241 SING N N 40 
A1IF7 C25 H251 SING N N 41 
A1IF7 N05 H051 SING N N 42 
A1IF7 O03 H1   SING N N 43 
# 
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 
A1IF7 InChI            InChI                1.06  "InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10H,6-7,9H2,(H,18,25)(H,19,20)(H,23,24)" 
A1IF7 InChIKey         InChI                1.06  FJYRBJKWDXVHHO-UHFFFAOYSA-N                                                                                                                      
A1IF7 SMILES_CANONICAL CACTVS               3.385 "OC(=O)CNC(=O)C1=C2N=CNN2C(=CC1=O)CCc3ccccc3"                                                                                                    
A1IF7 SMILES           CACTVS               3.385 "OC(=O)CNC(=O)C1=C2N=CNN2C(=CC1=O)CCc3ccccc3"                                                                                                    
A1IF7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCC2=CC(=O)C(=C3N2NC=N3)C(=O)NCC(=O)O"                                                                                                
A1IF7 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCC2=CC(=O)C(=C3N2NC=N3)C(=O)NCC(=O)O"                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1IF7 
_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        "2-[[7-oxidanylidene-5-(2-phenylethyl)-3~{H}-[1,2,4]triazolo[1,5-a]pyridin-8-yl]carbonylamino]ethanoic 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 
A1IF7 "Create component" 2024-06-27 PDBE 
A1IF7 "Modify name"      2025-01-21 PDBE 
A1IF7 "Initial release"  2025-01-29 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IF7 
_pdbx_chem_comp_synonyms.name         "2-[[7-oxidanylidene-5-(2-phenylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]carbonylamino]ethanoic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
