data_A1IT9
# 
_chem_comp.id                                    A1IT9 
_chem_comp.name                                  Telotristat 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H22 Cl F3 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "LP778902; (2~{S})-2-azanyl-3-[4-[2-azanyl-6-[(1~{R})-1-[4-chloranyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-13 
_chem_comp.pdbx_modified_date                    2025-11-27 
_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                        546.929 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IT9 
_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        9HE3 
_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 
A1IT9 C10  C1  C  0 1 Y N N N N N 7.447  -0.321 18.989 0.468  -2.560 -0.312 C10  A1IT9 1  
A1IT9 N12  N1  N  0 1 Y N N N N N 6.923  -0.465 20.217 -0.485 -1.683 -0.034 N12  A1IT9 2  
A1IT9 C13  C2  C  0 1 Y N N N N N 7.312  0.278  21.210 -0.205 -0.392 0.103  C13  A1IT9 3  
A1IT9 C15  C3  C  0 1 N N R N N N 5.907  -0.965 22.620 -2.511 -0.022 0.527  C15  A1IT9 4  
A1IT9 C17  C4  C  0 1 Y N N N N N 4.045  0.841  22.635 -3.179 2.366  0.193  C17  A1IT9 5  
A1IT9 C21  C5  C  0 1 Y N N N N N 2.079  -0.948 21.800 -5.676 1.619  -0.743 C21  A1IT9 6  
A1IT9 C22  C6  C  0 1 Y N N N N N 3.398  -1.386 21.981 -4.760 0.650  -0.359 C22  A1IT9 7  
A1IT9 C26  C7  C  0 1 N N N N N N 3.770  -6.418 22.782 -4.479 -4.187 -1.423 C26  A1IT9 8  
A1IT9 C28  C8  C  0 1 Y N N N N N 4.363  -3.275 20.653 -6.230 -1.280 0.013  C28  A1IT9 9  
A1IT9 N01  N2  N  0 1 N N N N N N 14.290 4.843  20.499 7.722  1.584  1.267  N01  A1IT9 10 
A1IT9 C02  C9  C  0 1 N N S N N N 14.411 4.994  19.106 8.304  0.590  0.355  C02  A1IT9 11 
A1IT9 C03  C10 C  0 1 N N N N N N 13.002 5.384  18.491 7.589  0.657  -0.997 C03  A1IT9 12 
A1IT9 C04  C11 C  0 1 Y N N N N N 11.894 4.312  18.806 6.149  0.246  -0.825 C04  A1IT9 13 
A1IT9 C05  C12 C  0 1 Y N N N N N 11.883 3.116  18.129 5.792  -1.084 -0.956 C05  A1IT9 14 
A1IT9 C06  C13 C  0 1 Y N N N N N 10.898 2.167  18.408 4.476  -1.466 -0.800 C06  A1IT9 15 
A1IT9 C07  C14 C  0 1 Y N N N N N 9.931  2.438  19.367 3.505  -0.510 -0.509 C07  A1IT9 16 
A1IT9 C08  C15 C  0 1 Y N N N N N 8.810  1.355  19.685 2.088  -0.914 -0.339 C08  A1IT9 17 
A1IT9 N09  N3  N  0 1 Y N N N N N 8.371  0.575  18.737 1.731  -2.193 -0.462 N09  A1IT9 18 
A1IT9 N11  N4  N  0 1 N N N N N N 6.988  -1.157 17.944 0.136  -3.898 -0.441 N11  A1IT9 19 
A1IT9 O14  O1  O  0 1 N N N N N N 6.741  0.108  22.505 -1.187 0.497  0.387  O14  A1IT9 20 
A1IT9 C16  C16 C  0 1 Y N N N N N 4.381  -0.484 22.405 -3.509 1.028  0.109  C16  A1IT9 21 
A1IT9 C18  C17 C  0 1 Y N N N N N 2.710  1.278  22.448 -4.095 3.331  -0.186 C18  A1IT9 22 
A1IT9 C19  C18 C  0 1 Y N N N N N 1.744  0.382  22.033 -5.343 2.958  -0.653 C19  A1IT9 23 
A1IT9 CL20 CL1 CL 0 0 N N N N N N 0.094  0.924  21.802 -6.488 4.171  -1.133 CL20 A1IT9 24 
A1IT9 N23  N5  N  0 1 Y N N N N N 3.747  -2.819 21.730 -5.095 -0.708 -0.449 N23  A1IT9 25 
A1IT9 N24  N6  N  0 1 Y N N N N N 3.468  -3.817 22.577 -4.314 -1.713 -1.034 N24  A1IT9 26 
A1IT9 C25  C19 C  0 1 Y N N N N N 3.903  -4.969 22.078 -4.958 -2.847 -0.925 C25  A1IT9 27 
A1IT9 C27  C20 C  0 1 Y N N N N N 4.499  -4.690 20.820 -6.170 -2.602 -0.269 C27  A1IT9 28 
A1IT9 C29  C21 C  0 1 N N N N N N 6.098  -1.588 24.002 -2.757 -0.407 1.987  C29  A1IT9 29 
A1IT9 F30  F1  F  0 1 N N N N N N 5.595  -2.839 24.022 -2.611 0.724  2.798  F30  A1IT9 30 
A1IT9 F31  F2  F  0 1 N N N N N N 5.475  -0.831 24.935 -4.053 -0.914 2.124  F31  A1IT9 31 
A1IT9 F32  F3  F  0 1 N N N N N N 7.478  -1.649 24.301 -1.831 -1.381 2.375  F32  A1IT9 32 
A1IT9 C33  C22 C  0 1 Y N N N N N 8.280  1.232  20.987 1.111  0.036  -0.048 C33  A1IT9 33 
A1IT9 C34  C23 C  0 1 Y N N N N N 9.946  3.646  20.048 3.870  0.829  -0.377 C34  A1IT9 34 
A1IT9 C35  C24 C  0 1 Y N N N N N 10.915 4.579  19.774 5.191  1.199  -0.530 C35  A1IT9 35 
A1IT9 C36  C25 C  0 1 N N N N N N 15.405 6.098  18.801 9.770  0.882  0.163  C36  A1IT9 36 
A1IT9 O37  O2  O  0 1 N N N N N N 16.057 6.656  19.756 10.593 -0.080 -0.283 O37  A1IT9 37 
A1IT9 O38  O3  O  0 1 N N N N N N 15.584 6.465  17.613 10.204 1.982  0.410  O38  A1IT9 38 
A1IT9 H1   H1  H  0 1 N N N N N N 6.130  -1.724 21.856 -2.625 -0.903 -0.105 H1   A1IT9 39 
A1IT9 H2   H2  H  0 1 N N N N N N 4.802  1.541  22.957 -2.206 2.661  0.558  H2   A1IT9 40 
A1IT9 H3   H3  H  0 1 N N N N N N 1.320  -1.646 21.478 -6.650 1.328  -1.109 H3   A1IT9 41 
A1IT9 H4   H4  H  0 1 N N N N N N 3.259  -6.310 23.750 -3.908 -4.682 -0.638 H4   A1IT9 42 
A1IT9 H5   H5  H  0 1 N N N N N N 3.188  -7.089 22.133 -5.337 -4.803 -1.692 H5   A1IT9 43 
A1IT9 H6   H6  H  0 1 N N N N N N 4.773  -6.841 22.942 -3.845 -4.044 -2.298 H6   A1IT9 44 
A1IT9 H7   H7  H  0 1 N N N N N N 4.699  -2.692 19.809 -7.038 -0.774 0.521  H7   A1IT9 45 
A1IT9 H8   H8  H  0 1 N N N N N N 15.178 4.597  20.887 7.820  2.516  0.895  H8   A1IT9 46 
A1IT9 H9   H9  H  0 1 N N N N N N 13.977 5.703  20.902 6.755  1.372  1.462  H9   A1IT9 47 
A1IT9 H11  H11 H  0 1 N N N N N N 14.750 4.058  18.637 8.184  -0.407 0.779  H11  A1IT9 48 
A1IT9 H12  H12 H  0 1 N N N N N N 13.106 5.475  17.400 7.632  1.677  -1.380 H12  A1IT9 49 
A1IT9 H13  H13 H  0 1 N N N N N N 12.688 6.351  18.911 8.078  -0.016 -1.700 H13  A1IT9 50 
A1IT9 H14  H14 H  0 1 N N N N N N 12.636 2.911  17.382 6.545  -1.824 -1.182 H14  A1IT9 51 
A1IT9 H15  H15 H  0 1 N N N N N N 10.888 1.225  17.880 4.198  -2.505 -0.904 H15  A1IT9 52 
A1IT9 H16  H16 H  0 1 N N N N N N 7.470  -0.929 17.098 -0.784 -4.182 -0.330 H16  A1IT9 53 
A1IT9 H17  H17 H  0 1 N N N N N N 7.164  -2.113 18.180 0.824  -4.551 -0.644 H17  A1IT9 54 
A1IT9 H18  H18 H  0 1 N N N N N N 2.448  2.310  22.630 -3.836 4.377  -0.116 H18  A1IT9 55 
A1IT9 H19  H19 H  0 1 N N N N N N 4.955  -5.392 20.138 -6.923 -3.338 -0.029 H19  A1IT9 56 
A1IT9 H20  H20 H  0 1 N N N N N N 8.625  1.869  21.788 1.369  1.079  0.058  H20  A1IT9 57 
A1IT9 H21  H21 H  0 1 N N N N N N 9.194  3.853  20.795 3.122  1.574  -0.152 H21  A1IT9 58 
A1IT9 H22  H22 H  0 1 N N N N N N 10.923 5.520  20.304 5.476  2.235  -0.424 H22  A1IT9 59 
A1IT9 H23  H23 H  0 1 N N N N N N 16.631 7.324  19.400 11.525 0.154  -0.390 H23  A1IT9 60 
# 
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 
A1IT9 O38  C36 DOUB N N 1  
A1IT9 N11  C10 SING N N 2  
A1IT9 C05  C06 DOUB Y N 3  
A1IT9 C05  C04 SING Y N 4  
A1IT9 C06  C07 SING Y N 5  
A1IT9 C03  C04 SING N N 6  
A1IT9 C03  C02 SING N N 7  
A1IT9 N09  C10 DOUB Y N 8  
A1IT9 N09  C08 SING Y N 9  
A1IT9 C36  C02 SING N N 10 
A1IT9 C36  O37 SING N N 11 
A1IT9 C04  C35 DOUB Y N 12 
A1IT9 C10  N12 SING Y N 13 
A1IT9 C02  N01 SING N N 14 
A1IT9 C07  C08 SING N N 15 
A1IT9 C07  C34 DOUB Y N 16 
A1IT9 C08  C33 DOUB Y N 17 
A1IT9 C35  C34 SING Y N 18 
A1IT9 N12  C13 DOUB Y N 19 
A1IT9 C28  C27 DOUB Y N 20 
A1IT9 C28  N23 SING Y N 21 
A1IT9 C27  C25 SING Y N 22 
A1IT9 C33  C13 SING Y N 23 
A1IT9 C13  O14 SING N N 24 
A1IT9 N23  C22 SING N N 25 
A1IT9 N23  N24 SING Y N 26 
A1IT9 C21  C22 DOUB Y N 27 
A1IT9 C21  C19 SING Y N 28 
A1IT9 CL20 C19 SING N N 29 
A1IT9 C22  C16 SING Y N 30 
A1IT9 C19  C18 DOUB Y N 31 
A1IT9 C25  N24 DOUB Y N 32 
A1IT9 C25  C26 SING N N 33 
A1IT9 C16  C15 SING N N 34 
A1IT9 C16  C17 DOUB Y N 35 
A1IT9 C18  C17 SING Y N 36 
A1IT9 O14  C15 SING N N 37 
A1IT9 C15  C29 SING N N 38 
A1IT9 C29  F30 SING N N 39 
A1IT9 C29  F32 SING N N 40 
A1IT9 C29  F31 SING N N 41 
A1IT9 C15  H1  SING N N 42 
A1IT9 C17  H2  SING N N 43 
A1IT9 C21  H3  SING N N 44 
A1IT9 C26  H4  SING N N 45 
A1IT9 C26  H5  SING N N 46 
A1IT9 C26  H6  SING N N 47 
A1IT9 C28  H7  SING N N 48 
A1IT9 N01  H8  SING N N 49 
A1IT9 N01  H9  SING N N 50 
A1IT9 C02  H11 SING N N 51 
A1IT9 C03  H12 SING N N 52 
A1IT9 C03  H13 SING N N 53 
A1IT9 C05  H14 SING N N 54 
A1IT9 C06  H15 SING N N 55 
A1IT9 N11  H16 SING N N 56 
A1IT9 N11  H17 SING N N 57 
A1IT9 C18  H18 SING N N 58 
A1IT9 C27  H19 SING N N 59 
A1IT9 C33  H20 SING N N 60 
A1IT9 C34  H21 SING N N 61 
A1IT9 C35  H22 SING N N 62 
A1IT9 O37  H23 SING N N 63 
# 
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 
A1IT9 InChI            InChI                1.06  "InChI=1S/C25H22ClF3N6O3/c1-13-8-9-35(34-13)20-11-16(26)6-7-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37/h2-9,11-12,18,22H,10,30H2,1H3,(H,36,37)(H2,31,32,33)/t18-,22+/m0/s1" 
A1IT9 InChIKey         InChI                1.06  NCLGDOBQAWBXRA-PGRDOPGGSA-N                                                                                                                                                                                         
A1IT9 SMILES_CANONICAL CACTVS               3.385 "Cc1ccn(n1)c2cc(Cl)ccc2[C@@H](Oc3cc(nc(N)n3)c4ccc(C[C@H](N)C(O)=O)cc4)C(F)(F)F"                                                                                                                                     
A1IT9 SMILES           CACTVS               3.385 "Cc1ccn(n1)c2cc(Cl)ccc2[CH](Oc3cc(nc(N)n3)c4ccc(C[CH](N)C(O)=O)cc4)C(F)(F)F"                                                                                                                                        
A1IT9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccn(n1)c2cc(ccc2[C@H](C(F)(F)F)Oc3cc(nc(n3)N)c4ccc(cc4)C[C@@H](C(=O)O)N)Cl"                                                                                                                                     
A1IT9 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccn(n1)c2cc(ccc2C(C(F)(F)F)Oc3cc(nc(n3)N)c4ccc(cc4)CC(C(=O)O)N)Cl"                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IT9 
_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~{S})-2-azanyl-3-[4-[2-azanyl-6-[(1~{R})-1-[4-chloranyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic 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 
A1IT9 "Create component" 2024-11-13 PDBE 
A1IT9 "Initial release"  2025-07-16 RCSB 
A1IT9 "Modify name"      2025-11-27 PDBE 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 A1IT9 LP778902                                                                                                                                                     AUTHOR ?     
2 A1IT9 "(2~{S})-2-azanyl-3-[4-[2-azanyl-6-[(1~{R})-1-[4-chloranyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid" PDB    IUPAC 
# 
