data_A1CH7
# 
_chem_comp.id                                    A1CH7 
_chem_comp.name                                  "N-methyl-N-phenyl-3-(pyridin-3-yl)-N~2~-{[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}-L-alaninamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H26 F3 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-09 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        485.501 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CH7 
_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        9PGV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1CH7 C10 C1  C 0 1 Y N N N N N -30.579 -19.712 -25.945 -5.685 0.920  -0.267 C10 A1CH7 1  
A1CH7 C13 C2  C 0 1 Y N N N N N -28.717 -21.640 -25.201 -7.919 2.510  0.104  C13 A1CH7 2  
A1CH7 C15 C3  C 0 1 Y N N N N N -29.212 -19.457 -26.096 -5.580 2.301  -0.364 C15 A1CH7 3  
A1CH7 C17 C4  C 0 1 N N N N N N -34.523 -21.543 -30.355 1.133  0.238  1.720  C17 A1CH7 4  
A1CH7 C20 C5  C 0 1 Y N N N N N -34.105 -23.852 -31.336 3.368  -0.342 0.752  C20 A1CH7 5  
A1CH7 C21 C6  C 0 1 N N N N N N -34.255 -26.337 -31.862 5.643  -0.307 -0.361 C21 A1CH7 6  
A1CH7 C22 C7  C 0 1 N N N N N N -32.814 -26.116 -32.387 5.782  -1.682 0.305  C22 A1CH7 7  
A1CH7 C24 C8  C 0 1 N N N N N N -32.941 -23.544 -32.269 3.389  -1.825 1.023  C24 A1CH7 8  
A1CH7 C01 C9  C 0 1 N N S N N N -31.599 -19.595 -28.709 -2.233 -0.541 0.075  C01 A1CH7 9  
A1CH7 C02 C10 C 0 1 N N N N N N -30.439 -19.075 -29.617 -2.560 -2.033 0.172  C02 A1CH7 10 
A1CH7 C03 C11 C 0 1 N N N N N N -32.034 -18.610 -27.581 -3.479 0.265  0.336  C03 A1CH7 11 
A1CH7 C04 C12 C 0 1 Y N N N N N -29.888 -20.119 -30.584 -1.324 -2.839 -0.133 C04 A1CH7 12 
A1CH7 C05 C13 C 0 1 Y N N N N N -28.681 -20.779 -30.316 -0.504 -3.282 0.894  C05 A1CH7 13 
A1CH7 C06 C14 C 0 1 Y N N N N N -28.193 -21.726 -31.219 0.623  -4.021 0.567  C06 A1CH7 14 
A1CH7 C07 C15 C 0 1 Y N N N N N -28.935 -21.989 -32.371 0.889  -4.289 -0.762 C07 A1CH7 15 
A1CH7 C08 C16 C 0 1 Y N N N N N -30.563 -20.441 -31.769 -0.996 -3.152 -1.439 C08 A1CH7 16 
A1CH7 C09 C17 C 0 1 N N N N N N -31.934 -17.788 -25.278 -4.547 -0.889 -1.526 C09 A1CH7 17 
A1CH7 C11 C18 C 0 1 Y N N N N N -31.011 -20.936 -25.419 -6.914 0.338  0.017  C11 A1CH7 18 
A1CH7 C12 C19 C 0 1 Y N N N N N -30.078 -21.901 -25.048 -8.027 1.135  0.201  C12 A1CH7 19 
A1CH7 C14 C20 C 0 1 Y N N N N N -28.282 -20.423 -25.724 -6.697 3.092  -0.178 C14 A1CH7 20 
A1CH7 C16 C21 C 0 1 N N N N N N -33.315 -21.243 -29.451 0.064  -0.002 0.686  C16 A1CH7 21 
A1CH7 C18 C22 C 0 1 Y N N N N N -35.727 -24.833 -30.182 4.003  1.675  0.058  C18 A1CH7 22 
A1CH7 C19 C23 C 0 1 Y N N N N N -34.715 -25.083 -31.131 4.371  0.334  0.134  C19 A1CH7 23 
A1CH7 C23 C24 C 0 1 N N N N N N -32.652 -24.782 -33.149 4.474  -2.462 0.146  C23 A1CH7 24 
A1CH7 C25 C25 C 0 1 N N N N N N -36.722 -25.808 -29.572 4.820  2.783  -0.554 C25 A1CH7 25 
A1CH7 F01 F1  F 0 1 N N N N N N -36.208 -26.411 -28.500 4.502  2.903  -1.911 F01 A1CH7 26 
A1CH7 F02 F2  F 0 1 N N N N N N -37.851 -25.212 -29.184 4.536  3.988  0.099  F02 A1CH7 27 
A1CH7 F03 F3  F 0 1 N N N N N N -37.049 -26.757 -30.447 6.181  2.489  -0.418 F03 A1CH7 28 
A1CH7 N01 N1  N 0 1 N N N N N N -31.511 -18.726 -26.324 -4.557 0.116  -0.460 N01 A1CH7 29 
A1CH7 N02 N2  N 0 1 Y N N N N N -30.105 -21.362 -32.655 0.087  -3.852 -1.713 N02 A1CH7 30 
A1CH7 N03 N3  N 0 1 N N N N N N -32.753 -20.023 -29.502 -1.213 -0.200 1.070  N03 A1CH7 31 
A1CH7 N04 N4  N 0 1 Y N N N N N -34.774 -22.973 -30.528 2.401  0.541  1.051  N04 A1CH7 32 
A1CH7 N05 N5  N 0 1 Y N N N N N -35.749 -23.563 -29.829 2.820  1.804  0.607  N05 A1CH7 33 
A1CH7 O01 O1  O 0 1 N N N N N N -32.852 -17.730 -27.868 -3.512 1.047  1.262  O01 A1CH7 34 
A1CH7 O02 O2  O 0 1 N N N N N N -32.901 -22.137 -28.714 0.352  -0.018 -0.492 O02 A1CH7 35 
A1CH7 H14 H1  H 0 1 N N N N N N -27.993 -22.387 -24.912 -8.791 3.131  0.248  H14 A1CH7 36 
A1CH7 H16 H2  H 0 1 N N N N N N -28.879 -18.513 -26.500 -4.626 2.757  -0.584 H16 A1CH7 37 
A1CH7 H17 H3  H 0 1 N N N N N N -35.417 -21.083 -29.908 0.846  1.079  2.351  H17 A1CH7 38 
A1CH7 H18 H4  H 0 1 N N N N N N -34.338 -21.099 -31.344 1.251  -0.654 2.335  H18 A1CH7 39 
A1CH7 H19 H5  H 0 1 N N N N N N -34.268 -27.192 -31.171 6.497  0.317  -0.095 H19 A1CH7 40 
A1CH7 H20 H6  H 0 1 N N N N N N -34.929 -26.539 -32.708 5.599  -0.426 -1.443 H20 A1CH7 41 
A1CH7 H21 H7  H 0 1 N N N N N N -32.124 -26.117 -31.530 6.594  -2.235 -0.169 H21 A1CH7 42 
A1CH7 H22 H8  H 0 1 N N N N N N -32.557 -26.942 -33.066 6.001  -1.553 1.364  H22 A1CH7 43 
A1CH7 H25 H9  H 0 1 N N N N N N -33.200 -22.689 -32.911 3.615  -2.003 2.074  H25 A1CH7 44 
A1CH7 H26 H10 H 0 1 N N N N N N -32.048 -23.299 -31.675 2.418  -2.257 0.778  H26 A1CH7 45 
A1CH7 H02 H11 H 0 1 N N N N N N -31.208 -20.488 -28.199 -1.857 -0.316 -0.923 H02 A1CH7 46 
A1CH7 H03 H12 H 0 1 N N N N N N -30.815 -18.225 -30.205 -2.906 -2.264 1.179  H03 A1CH7 47 
A1CH7 H04 H13 H 0 1 N N N N N N -29.617 -18.738 -28.968 -3.342 -2.280 -0.547 H04 A1CH7 48 
A1CH7 H05 H14 H 0 1 N N N N N N -28.130 -20.556 -29.414 -0.738 -3.056 1.924  H05 A1CH7 49 
A1CH7 H06 H15 H 0 1 N N N N N N -27.263 -22.242 -31.030 1.284  -4.381 1.341  H06 A1CH7 50 
A1CH7 H07 H16 H 0 1 N N N N N N -28.562 -22.725 -33.068 1.765  -4.864 -1.025 H07 A1CH7 51 
A1CH7 H08 H17 H 0 1 N N N N N N -31.491 -19.933 -31.988 -1.632 -2.815 -2.244 H08 A1CH7 52 
A1CH7 H09 H18 H 0 1 N N N N N N -31.416 -18.028 -24.338 -4.929 -1.833 -1.139 H09 A1CH7 53 
A1CH7 H10 H19 H 0 1 N N N N N N -31.683 -16.761 -25.583 -5.177 -0.551 -2.349 H10 A1CH7 54 
A1CH7 H11 H20 H 0 1 N N N N N N -33.021 -17.871 -25.129 -3.527 -1.028 -1.884 H11 A1CH7 55 
A1CH7 H12 H21 H 0 1 N N N N N N -32.067 -21.131 -25.301 -6.999 -0.736 0.093  H12 A1CH7 56 
A1CH7 H13 H22 H 0 1 N N N N N N -30.407 -22.847 -24.644 -8.983 0.683  0.422  H13 A1CH7 57 
A1CH7 H15 H23 H 0 1 N N N N N N -27.226 -20.230 -25.840 -6.616 4.166  -0.254 H15 A1CH7 58 
A1CH7 H23 H24 H 0 1 N N N N N N -31.619 -24.714 -33.521 4.160  -2.435 -0.898 H23 A1CH7 59 
A1CH7 H24 H25 H 0 1 N N N N N N -33.349 -24.778 -34.000 4.628  -3.496 0.452  H24 A1CH7 60 
A1CH7 H01 H26 H 0 1 N N N N N N -33.154 -19.356 -30.130 -1.457 -0.115 2.005  H01 A1CH7 61 
# 
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 
A1CH7 C01 C02 SING N N 1  
A1CH7 C01 C03 SING N N 2  
A1CH7 C01 N03 SING N N 3  
A1CH7 C02 C04 SING N N 4  
A1CH7 C03 N01 SING N N 5  
A1CH7 C03 O01 DOUB N N 6  
A1CH7 N01 C09 SING N N 7  
A1CH7 N01 C10 SING N N 8  
A1CH7 C04 C05 DOUB Y N 9  
A1CH7 C04 C08 SING Y N 10 
A1CH7 C05 C06 SING Y N 11 
A1CH7 C06 C07 DOUB Y N 12 
A1CH7 C07 N02 SING Y N 13 
A1CH7 N02 C08 DOUB Y N 14 
A1CH7 C10 C11 DOUB Y N 15 
A1CH7 C10 C15 SING Y N 16 
A1CH7 C11 C12 SING Y N 17 
A1CH7 C12 C13 DOUB Y N 18 
A1CH7 C13 C14 SING Y N 19 
A1CH7 C14 C15 DOUB Y N 20 
A1CH7 N03 C16 SING N N 21 
A1CH7 C16 C17 SING N N 22 
A1CH7 C16 O02 DOUB N N 23 
A1CH7 C17 N04 SING N N 24 
A1CH7 N04 N05 SING Y N 25 
A1CH7 N04 C20 SING Y N 26 
A1CH7 N05 C18 DOUB Y N 27 
A1CH7 C18 C19 SING Y N 28 
A1CH7 C18 C25 SING N N 29 
A1CH7 C19 C20 DOUB Y N 30 
A1CH7 C19 C21 SING N N 31 
A1CH7 C20 C24 SING N N 32 
A1CH7 C21 C22 SING N N 33 
A1CH7 C22 C23 SING N N 34 
A1CH7 C23 C24 SING N N 35 
A1CH7 C25 F01 SING N N 36 
A1CH7 C25 F02 SING N N 37 
A1CH7 C25 F03 SING N N 38 
A1CH7 C13 H14 SING N N 39 
A1CH7 C15 H16 SING N N 40 
A1CH7 C17 H17 SING N N 41 
A1CH7 C17 H18 SING N N 42 
A1CH7 C21 H19 SING N N 43 
A1CH7 C21 H20 SING N N 44 
A1CH7 C22 H21 SING N N 45 
A1CH7 C22 H22 SING N N 46 
A1CH7 C24 H25 SING N N 47 
A1CH7 C24 H26 SING N N 48 
A1CH7 C01 H02 SING N N 49 
A1CH7 C02 H03 SING N N 50 
A1CH7 C02 H04 SING N N 51 
A1CH7 C05 H05 SING N N 52 
A1CH7 C06 H06 SING N N 53 
A1CH7 C07 H07 SING N N 54 
A1CH7 C08 H08 SING N N 55 
A1CH7 C09 H09 SING N N 56 
A1CH7 C09 H10 SING N N 57 
A1CH7 C09 H11 SING N N 58 
A1CH7 C11 H12 SING N N 59 
A1CH7 C12 H13 SING N N 60 
A1CH7 C14 H15 SING N N 61 
A1CH7 C23 H23 SING N N 62 
A1CH7 C23 H24 SING N N 63 
A1CH7 N03 H01 SING N N 64 
# 
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 
A1CH7 SMILES           ACDLabs              14.52   "CN(c1ccccc1)C(=O)C(Cc1cccnc1)NC(=O)Cn1nc(c2CCCCc21)C(F)(F)F"                                                                                                                                       
A1CH7 InChI            InChI                1.06    "InChI=1S/C25H26F3N5O2/c1-32(18-9-3-2-4-10-18)24(35)20(14-17-8-7-13-29-15-17)30-22(34)16-33-21-12-6-5-11-19(21)23(31-33)25(26,27)28/h2-4,7-10,13,15,20H,5-6,11-12,14,16H2,1H3,(H,30,34)/t20-/m0/s1" 
A1CH7 InChIKey         InChI                1.06    GYIHHZGKBJKUEO-FQEVSTJZSA-N                                                                                                                                                                         
A1CH7 SMILES_CANONICAL CACTVS               3.385   "CN(C(=O)[C@H](Cc1cccnc1)NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)c4ccccc4"                                                                                                                                   
A1CH7 SMILES           CACTVS               3.385   "CN(C(=O)[CH](Cc1cccnc1)NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)c4ccccc4"                                                                                                                                    
A1CH7 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(c1ccccc1)C(=O)[C@H](Cc2cccnc2)NC(=O)Cn3c4c(c(n3)C(F)(F)F)CCCC4"                                                                                                                                 
A1CH7 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN(c1ccccc1)C(=O)C(Cc2cccnc2)NC(=O)Cn3c4c(c(n3)C(F)(F)F)CCCC4"                                                                                                                                     
# 
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 
A1CH7 "SYSTEMATIC NAME" ACDLabs              14.52   "N-methyl-N-phenyl-3-(pyridin-3-yl)-N~2~-{[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}-L-alaninamide"            
A1CH7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-~{N}-methyl-~{N}-phenyl-3-pyridin-3-yl-2-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanoylamino]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CH7 "Create component" 2025-07-09 RCSB 
A1CH7 "Initial release"  2025-10-08 RCSB 
# 
