data_A1L3C
# 
_chem_comp.id                                    A1L3C 
_chem_comp.name                                  "~{N}-[7-[bis(fluoranyl)methoxy]-1-prop-2-ynyl-indazol-3-yl]-3,3-dimethyl-butanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H19 F2 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-30 
_chem_comp.pdbx_modified_date                    2025-03-14 
_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                        335.348 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L3C 
_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        9IXY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L3C C10 C1  C 0 1 N N N N N N 101.685 120.268 122.626 3.191  -0.451 -0.031 C10 A1L3C 1  
A1L3C C13 C2  C 0 1 N N N N N N 100.854 122.832 123.028 5.520  1.046  -0.951 C13 A1L3C 2  
A1L3C C15 C3  C 0 1 N N N N N N 101.048 122.591 120.556 5.571  0.360  1.451  C15 A1L3C 3  
A1L3C C17 C4  C 0 1 N N N N N N 99.101  114.316 124.388 -1.689 3.782  -1.326 C17 A1L3C 4  
A1L3C C01 C5  C 0 1 Y N N N N N 99.299  119.331 124.797 -0.509 -1.114 -0.149 C01 A1L3C 5  
A1L3C N01 N1  N 0 1 Y N N N N N 101.248 118.029 125.003 0.636  0.741  0.360  N01 A1L3C 6  
A1L3C O01 O1  O 0 1 N N N N N N 97.370  116.501 126.358 -3.728 0.560  0.375  O01 A1L3C 7  
A1L3C C02 C6  C 0 1 Y N N N N N 98.941  118.027 125.422 -1.445 -0.108 0.151  C02 A1L3C 8  
A1L3C N02 N2  N 0 1 Y N N N N N 100.225 117.426 125.445 -0.730 1.021  0.460  N02 A1L3C 9  
A1L3C O02 O2  O 0 1 N N N N N N 101.075 119.559 121.903 3.157  0.716  0.298  O02 A1L3C 10 
A1L3C C03 C7  C 0 1 Y N N N N N 97.668  117.732 125.775 -2.810 -0.400 0.088  C03 A1L3C 11 
A1L3C N03 N3  N 0 1 N N N N N N 101.571 120.111 124.060 2.044  -1.137 -0.202 N03 A1L3C 12 
A1L3C C04 C8  C 0 1 Y N N N N N 96.680  118.682 125.549 -3.220 -1.670 -0.267 C04 A1L3C 13 
A1L3C C05 C9  C 0 1 Y N N N N N 96.982  119.931 124.961 -2.289 -2.658 -0.561 C05 A1L3C 14 
A1L3C C06 C10 C 0 1 Y N N N N N 98.301  120.254 124.586 -0.951 -2.392 -0.506 C06 A1L3C 15 
A1L3C C07 C11 C 0 1 Y N N N N N 100.722 119.091 124.639 0.813  -0.502 -0.001 C07 A1L3C 16 
A1L3C C08 C12 C 0 1 N N N N N N 100.370 116.093 125.988 -1.307 2.313  0.841  C08 A1L3C 17 
A1L3C C09 C13 C 0 1 N N N N N N 96.013  116.329 126.624 -5.105 0.186  0.289  C09 A1L3C 18 
A1L3C C11 C14 C 0 1 N N N N N N 102.597 121.346 122.052 4.517  -1.133 -0.253 C11 A1L3C 19 
A1L3C C12 C15 C 0 1 N N N N N N 101.823 122.644 121.867 5.651  -0.140 0.007  C12 A1L3C 20 
A1L3C C14 C16 C 0 1 N N N N N N 102.805 123.810 121.830 6.997  -0.832 -0.219 C14 A1L3C 21 
A1L3C C16 C17 C 0 1 N N N N N N 99.652  115.097 125.086 -1.520 3.130  -0.365 C16 A1L3C 22 
A1L3C F01 F1  F 0 1 N N N N N N 95.379  115.998 125.466 -5.394 -0.233 -1.014 F01 A1L3C 23 
A1L3C F02 F2  F 0 1 N N N N N N 95.862  115.320 127.525 -5.362 -0.859 1.183  F02 A1L3C 24 
A1L3C H1  H1  H 0 1 N N N N N N 101.416 122.870 123.973 6.328  1.753  -0.766 H1  A1L3C 25 
A1L3C H2  H2  H 0 1 N N N N N N 100.299 123.772 122.894 5.578  0.690  -1.980 H2  A1L3C 26 
A1L3C H3  H3  H 0 1 N N N N N N 100.147 121.990 123.056 4.562  1.539  -0.790 H3  A1L3C 27 
A1L3C H4  H4  H 0 1 N N N N N N 100.339 121.750 120.582 5.664  -0.485 2.133  H4  A1L3C 28 
A1L3C H5  H5  H 0 1 N N N N N N 100.495 123.532 120.419 6.379  1.068  1.636  H5  A1L3C 29 
A1L3C H6  H6  H 0 1 N N N N N N 101.750 122.453 119.721 4.612  0.853  1.612  H6  A1L3C 30 
A1L3C H7  H7  H 0 1 N N N N N N 98.608  113.617 123.763 -1.841 4.365  -2.187 H7  A1L3C 31 
A1L3C H8  H8  H 0 1 N N N N N N 102.088 120.719 124.663 2.071  -2.070 -0.465 H8  A1L3C 32 
A1L3C H9  H9  H 0 1 N N N N N N 95.660  118.462 125.828 -4.275 -1.898 -0.316 H9  A1L3C 33 
A1L3C H10 H10 H 0 1 N N N N N N 96.191  120.648 124.797 -2.627 -3.646 -0.836 H10 A1L3C 34 
A1L3C H11 H11 H 0 1 N N N N N N 98.525  121.212 124.140 -0.236 -3.167 -0.737 H11 A1L3C 35 
A1L3C H12 H12 H 0 1 N N N N N N 99.931  116.058 126.996 -2.261 2.151  1.343  H12 A1L3C 36 
A1L3C H13 H13 H 0 1 N N N N N N 101.438 115.834 126.044 -0.624 2.831  1.515  H13 A1L3C 37 
A1L3C H14 H14 H 0 1 N N N N N N 95.596  117.263 127.029 -5.730 1.043  0.542  H14 A1L3C 38 
A1L3C H15 H15 H 0 1 N N N N N N 102.986 121.013 121.079 4.610  -1.978 0.430  H15 A1L3C 39 
A1L3C H16 H16 H 0 1 N N N N N N 103.436 121.518 122.743 4.574  -1.489 -1.282 H16 A1L3C 40 
A1L3C H17 H17 H 0 1 N N N N N N 103.365 123.849 122.776 7.090  -1.677 0.464  H17 A1L3C 41 
A1L3C H18 H18 H 0 1 N N N N N N 103.507 123.672 120.994 7.054  -1.188 -1.247 H18 A1L3C 42 
A1L3C H19 H19 H 0 1 N N N N N N 102.252 124.751 121.693 7.805  -0.124 -0.034 H19 A1L3C 43 
# 
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 
A1L3C C15 C12 SING N N 1  
A1L3C C14 C12 SING N N 2  
A1L3C C12 C11 SING N N 3  
A1L3C C12 C13 SING N N 4  
A1L3C O02 C10 DOUB N N 5  
A1L3C C11 C10 SING N N 6  
A1L3C C10 N03 SING N N 7  
A1L3C N03 C07 SING N N 8  
A1L3C C17 C16 TRIP N N 9  
A1L3C C06 C01 DOUB Y N 10 
A1L3C C06 C05 SING Y N 11 
A1L3C C07 C01 SING Y N 12 
A1L3C C07 N01 DOUB Y N 13 
A1L3C C01 C02 SING Y N 14 
A1L3C C05 C04 DOUB Y N 15 
A1L3C N01 N02 SING Y N 16 
A1L3C C16 C08 SING N N 17 
A1L3C C02 N02 SING Y N 18 
A1L3C C02 C03 DOUB Y N 19 
A1L3C N02 C08 SING N N 20 
A1L3C F01 C09 SING N N 21 
A1L3C C04 C03 SING Y N 22 
A1L3C C03 O01 SING N N 23 
A1L3C O01 C09 SING N N 24 
A1L3C C09 F02 SING N N 25 
A1L3C C13 H1  SING N N 26 
A1L3C C13 H2  SING N N 27 
A1L3C C13 H3  SING N N 28 
A1L3C C15 H4  SING N N 29 
A1L3C C15 H5  SING N N 30 
A1L3C C15 H6  SING N N 31 
A1L3C C17 H7  SING N N 32 
A1L3C N03 H8  SING N N 33 
A1L3C C04 H9  SING N N 34 
A1L3C C05 H10 SING N N 35 
A1L3C C06 H11 SING N N 36 
A1L3C C08 H12 SING N N 37 
A1L3C C08 H13 SING N N 38 
A1L3C C09 H14 SING N N 39 
A1L3C C11 H15 SING N N 40 
A1L3C C11 H16 SING N N 41 
A1L3C C14 H17 SING N N 42 
A1L3C C14 H18 SING N N 43 
A1L3C C14 H19 SING N N 44 
# 
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 
A1L3C InChI            InChI                1.06  "InChI=1S/C17H19F2N3O2/c1-5-9-22-14-11(7-6-8-12(14)24-16(18)19)15(21-22)20-13(23)10-17(2,3)4/h1,6-8,16H,9-10H2,2-4H3,(H,20,21,23)" 
A1L3C InChIKey         InChI                1.06  GKEXCIJSZUBAKE-UHFFFAOYSA-N                                                                                                        
A1L3C SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)CC(=O)Nc1nn(CC#C)c2c(OC(F)F)cccc12"                                                                                       
A1L3C SMILES           CACTVS               3.385 "CC(C)(C)CC(=O)Nc1nn(CC#C)c2c(OC(F)F)cccc12"                                                                                       
A1L3C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)CC(=O)Nc1c2cccc(c2n(n1)CC#C)OC(F)F"                                                                                       
A1L3C SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)CC(=O)Nc1c2cccc(c2n(n1)CC#C)OC(F)F"                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1L3C 
_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        "~{N}-[7-[bis(fluoranyl)methoxy]-1-prop-2-ynyl-indazol-3-yl]-3,3-dimethyl-butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L3C "Create component" 2024-07-30 PDBJ 
A1L3C "Initial release"  2025-03-19 RCSB 
# 
