data_A1ACT
# 
_chem_comp.id                                    A1ACT 
_chem_comp.name                                  "(4P)-4-[6-fluoro-5-(2-methoxyanilino)-1H-indazol-1-yl]-5-methyl-N-(oxetan-3-yl)thiophene-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H21 F N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-16 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        452.501 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ACT 
_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        8VMH 
_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 
A1ACT C2  C1  C 0 1 Y N N N N N -2.267 1.841  -22.081 -0.532 -0.794 -0.219 C2  A1ACT 1  
A1ACT C3  C2  C 0 1 Y N N N N N -2.628 2.147  -20.851 -1.726 -1.423 -0.619 C3  A1ACT 2  
A1ACT C1  C3  C 0 1 Y N N N N N -1.736 2.759  -24.164 1.852  -1.468 -0.232 C1  A1ACT 3  
A1ACT C10 C4  C 0 1 Y N N N N N -4.655 -0.478 -17.744 -6.591 1.075  -0.024 C10 A1ACT 4  
A1ACT C11 C5  C 0 1 Y N N N N N -5.118 -0.293 -16.435 -7.769 0.350  0.054  C11 A1ACT 5  
A1ACT C12 C6  C 0 1 Y N N N N N -4.312 -0.645 -15.349 -7.743 -0.971 0.461  C12 A1ACT 6  
A1ACT C13 C7  C 0 1 Y N N N N N -3.047 -1.185 -15.573 -6.543 -1.574 0.790  C13 A1ACT 7  
A1ACT C14 C8  C 0 1 Y N N N N N -2.592 -1.369 -16.876 -5.363 -0.858 0.714  C14 A1ACT 8  
A1ACT C15 C9  C 0 1 Y N N N N N -2.576 3.372  -25.183 2.497  -0.304 -0.593 C15 A1ACT 9  
A1ACT C16 C10 C 0 1 Y N N N N N -1.987 3.223  -26.503 3.823  -0.296 -0.264 C16 A1ACT 10 
A1ACT C17 C11 C 0 1 Y N N N N N -0.584 2.197  -24.704 2.629  -2.378 0.379  C17 A1ACT 11 
A1ACT C18 C12 C 0 1 N N N N N N -2.644 3.766  -27.785 4.756  0.804  -0.524 C18 A1ACT 12 
A1ACT C19 C13 C 0 1 N N N N N N -4.235 5.574  -28.930 6.980  1.794  -0.412 C19 A1ACT 13 
A1ACT C20 C14 C 0 1 N N N N N N 0.501  1.479  -23.879 2.148  -3.720 0.869  C20 A1ACT 14 
A1ACT C21 C15 C 0 1 N N N N N N -3.604 6.742  -29.313 8.451  1.350  -0.514 C21 A1ACT 15 
A1ACT C22 C16 C 0 1 N N N N N N -5.509 6.007  -28.593 7.414  2.554  0.856  C22 A1ACT 16 
A1ACT C23 C17 C 0 1 N N N N N N -6.404 0.906  -18.560 -7.891 2.930  -0.747 C23 A1ACT 17 
A1ACT C4  C18 C 0 1 Y N N N N N -2.770 3.484  -20.609 -1.371 -2.699 -1.121 C4  A1ACT 18 
A1ACT C5  C19 C 0 1 Y N N N N N -2.105 0.365  -22.373 -0.572 0.488  0.322  C5  A1ACT 19 
A1ACT C6  C20 C 0 1 Y N N N N N -2.329 -0.496 -21.398 -1.778 1.137  0.463  C6  A1ACT 20 
A1ACT C7  C21 C 0 1 Y N N N N N -2.660 -0.130 -20.301 -2.967 0.518  0.068  C7  A1ACT 21 
A1ACT C8  C22 C 0 1 Y N N N N N -2.834 1.058  -19.904 -2.947 -0.751 -0.471 C8  A1ACT 22 
A1ACT C9  C23 C 0 1 Y N N N N N -3.383 -1.016 -17.965 -5.380 0.467  0.302  C9  A1ACT 23 
A1ACT F1  F1  F 0 1 N N N N N N -2.188 -1.836 -21.637 -1.811 2.381  0.988  F1  A1ACT 24 
A1ACT N1  N1  N 0 1 Y N N N N N -2.121 2.781  -22.740 0.484  -1.683 -0.478 N1  A1ACT 25 
A1ACT N2  N2  N 0 1 Y N N N N N -2.397 4.072  -22.051 -0.079 -2.837 -1.036 N2  A1ACT 26 
A1ACT N3  N3  N 0 1 N N N N N N -2.872 -1.230 -19.332 -4.186 1.191  0.219  N3  A1ACT 27 
A1ACT N4  N4  N 0 1 N N N N N N -3.509 4.947  -27.663 6.047  0.695  -0.152 N4  A1ACT 28 
A1ACT O1  O1  O 0 1 N N N N N N -2.463 3.240  -28.835 4.365  1.816  -1.076 O1  A1ACT 29 
A1ACT O2  O2  O 0 1 N N N N N N -4.933 7.545  -28.760 8.513  1.622  0.901  O2  A1ACT 30 
A1ACT O3  O3  O 0 1 N N N N N N -5.471 -0.120 -18.840 -6.615 2.375  -0.423 O3  A1ACT 31 
A1ACT S1  S1  S 0 1 Y N N N N N -0.513 2.380  -26.354 4.233  -1.815 0.521  S1  A1ACT 32 
A1ACT H5  H1  H 0 1 N N N N N N -6.100 0.123  -16.265 -8.708 0.818  -0.202 H5  A1ACT 33 
A1ACT H6  H2  H 0 1 N N N N N N -4.668 -0.499 -14.340 -8.663 -1.534 0.521  H6  A1ACT 34 
A1ACT H7  H3  H 0 1 N N N N N N -2.421 -1.460 -14.737 -6.528 -2.606 1.108  H7  A1ACT 35 
A1ACT H8  H4  H 0 1 N N N N N N -1.612 -1.791 -17.044 -4.427 -1.332 0.972  H8  A1ACT 36 
A1ACT H9  H5  H 0 1 N N N N N N -3.513 3.871  -24.984 2.003  0.520  -1.088 H9  A1ACT 37 
A1ACT H11 H6  H 0 1 N N N N N N -4.253 4.829  -29.739 6.658  2.444  -1.226 H11 A1ACT 38 
A1ACT H14 H7  H 0 1 N N N N N N 1.297  1.124  -24.550 2.261  -4.458 0.076  H14 A1ACT 39 
A1ACT H12 H8  H 0 1 N N N N N N 0.925  2.179  -23.144 2.737  -4.023 1.735  H12 A1ACT 40 
A1ACT H13 H9  H 0 1 N N N N N N 0.055  0.622  -23.354 1.098  -3.648 1.151  H13 A1ACT 41 
A1ACT H15 H10 H 0 1 N N N N N N -2.674 6.962  -28.769 8.578  0.298  -0.767 H15 A1ACT 42 
A1ACT H16 H11 H 0 1 N N N N N N -3.427 6.836  -30.395 9.071  2.013  -1.117 H16 A1ACT 43 
A1ACT H17 H12 H 0 1 N N N N N N -6.295 5.729  -29.310 7.717  3.585  0.670  H17 A1ACT 44 
A1ACT H18 H13 H 0 1 N N N N N N -5.831 5.743  -27.575 6.717  2.458  1.688  H18 A1ACT 45 
A1ACT H19 H14 H 0 1 N N N N N N -6.995 1.121  -19.463 -8.336 2.364  -1.565 H19 A1ACT 46 
A1ACT H21 H15 H 0 1 N N N N N N -7.075 0.580  -17.752 -8.541 2.880  0.126  H21 A1ACT 47 
A1ACT H20 H16 H 0 1 N N N N N N -5.867 1.814  -18.248 -7.768 3.970  -1.049 H20 A1ACT 48 
A1ACT H1  H17 H 0 1 N N N N N N -3.053 3.998  -19.703 -2.059 -3.435 -1.511 H1  A1ACT 49 
A1ACT H2  H18 H 0 1 N N N N N N -1.813 0.024  -23.355 0.342  0.973  0.630  H2  A1ACT 50 
A1ACT H3  H19 H 0 1 N N N N N N -3.129 1.261  -18.885 -3.868 -1.226 -0.775 H3  A1ACT 51 
A1ACT H4  H20 H 0 1 N N N N N N -2.658 -2.164 -19.619 -4.202 2.160  0.266  H4  A1ACT 52 
A1ACT H10 H21 H 0 1 N N N N N N -3.644 5.365  -26.765 6.359  -0.112 0.288  H10 A1ACT 53 
# 
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 
A1ACT C1  N1  SING N N 1  
A1ACT C1  C15 SING Y N 2  
A1ACT C1  C17 DOUB Y N 3  
A1ACT N1  C2  SING Y N 4  
A1ACT N1  N2  SING Y N 5  
A1ACT C2  C3  DOUB Y N 6  
A1ACT C2  C5  SING Y N 7  
A1ACT C3  C4  SING Y N 8  
A1ACT C3  C8  SING Y N 9  
A1ACT C4  N2  DOUB Y N 10 
A1ACT C5  C6  DOUB Y N 11 
A1ACT C6  C7  SING Y N 12 
A1ACT C6  F1  SING N N 13 
A1ACT C7  C8  DOUB Y N 14 
A1ACT C7  N3  SING N N 15 
A1ACT N3  C9  SING N N 16 
A1ACT C9  C10 DOUB Y N 17 
A1ACT C9  C14 SING Y N 18 
A1ACT C10 O3  SING N N 19 
A1ACT C10 C11 SING Y N 20 
A1ACT C11 C12 DOUB Y N 21 
A1ACT C12 C13 SING Y N 22 
A1ACT C13 C14 DOUB Y N 23 
A1ACT C15 C16 DOUB Y N 24 
A1ACT C16 S1  SING Y N 25 
A1ACT C16 C18 SING N N 26 
A1ACT S1  C17 SING Y N 27 
A1ACT C17 C20 SING N N 28 
A1ACT C18 O1  DOUB N N 29 
A1ACT C18 N4  SING N N 30 
A1ACT N4  C19 SING N N 31 
A1ACT C19 C21 SING N N 32 
A1ACT C19 C22 SING N N 33 
A1ACT C21 O2  SING N N 34 
A1ACT O2  C22 SING N N 35 
A1ACT O3  C23 SING N N 36 
A1ACT C11 H5  SING N N 37 
A1ACT C12 H6  SING N N 38 
A1ACT C13 H7  SING N N 39 
A1ACT C14 H8  SING N N 40 
A1ACT C15 H9  SING N N 41 
A1ACT C19 H11 SING N N 42 
A1ACT C20 H14 SING N N 43 
A1ACT C20 H12 SING N N 44 
A1ACT C20 H13 SING N N 45 
A1ACT C21 H15 SING N N 46 
A1ACT C21 H16 SING N N 47 
A1ACT C22 H17 SING N N 48 
A1ACT C22 H18 SING N N 49 
A1ACT C23 H19 SING N N 50 
A1ACT C23 H21 SING N N 51 
A1ACT C23 H20 SING N N 52 
A1ACT C4  H1  SING N N 53 
A1ACT C5  H2  SING N N 54 
A1ACT C8  H3  SING N N 55 
A1ACT N3  H4  SING N N 56 
A1ACT N4  H10 SING N N 57 
# 
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 
A1ACT SMILES           ACDLabs              12.01 "Cc1sc(cc1n1ncc2cc(Nc3ccccc3OC)c(F)cc12)C(=O)NC1COC1"                                                                                                               
A1ACT InChI            InChI                1.06  "InChI=1S/C23H21FN4O3S/c1-13-19(9-22(32-13)23(29)26-15-11-31-12-15)28-20-8-16(24)18(7-14(20)10-25-28)27-17-5-3-4-6-21(17)30-2/h3-10,15,27H,11-12H2,1-2H3,(H,26,29)" 
A1ACT InChIKey         InChI                1.06  HCBJDOHJSNTYMP-UHFFFAOYSA-N                                                                                                                                         
A1ACT SMILES_CANONICAL CACTVS               3.385 "COc1ccccc1Nc2cc3cnn(c4cc(sc4C)C(=O)NC5COC5)c3cc2F"                                                                                                                 
A1ACT SMILES           CACTVS               3.385 "COc1ccccc1Nc2cc3cnn(c4cc(sc4C)C(=O)NC5COC5)c3cc2F"                                                                                                                 
A1ACT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cc(s1)C(=O)NC2COC2)n3c4cc(c(cc4cn3)Nc5ccccc5OC)F"                                                                                                             
A1ACT SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cc(s1)C(=O)NC2COC2)n3c4cc(c(cc4cn3)Nc5ccccc5OC)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 
A1ACT "SYSTEMATIC NAME" ACDLabs              12.01 "(4P)-4-[6-fluoro-5-(2-methoxyanilino)-1H-indazol-1-yl]-5-methyl-N-(oxetan-3-yl)thiophene-2-carboxamide"    
A1ACT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[6-fluoranyl-5-[(2-methoxyphenyl)amino]indazol-1-yl]-5-methyl-~{N}-(oxetan-3-yl)thiophene-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ACT "Create component" 2024-01-16 RCSB 
A1ACT "Initial release"  2025-01-15 RCSB 
# 
