data_A1A6M
# 
_chem_comp.id                                    A1A6M 
_chem_comp.name                                  "(3P)-N-(2,6-dimethylphenyl)-6-methoxy-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H21 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-13 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                        375.424 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A6M 
_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        9D1X 
_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 
A1A6M N1  N1  N 0 1 Y N N N N N 0.247  -23.903 18.179 3.438  -2.767 0.120  N1  A1A6M 1  
A1A6M N3  N2  N 0 1 Y N N N N N 2.663  -24.685 23.144 4.773  2.771  -0.058 N3  A1A6M 2  
A1A6M C4  C1  C 0 1 Y N N N N N -3.401 -16.448 20.291 -4.127 0.909  -0.999 C4  A1A6M 3  
A1A6M C5  C2  C 0 1 Y N N N N N -3.797 -15.260 20.910 -5.378 1.492  -0.935 C5  A1A6M 4  
A1A6M C6  C3  C 0 1 N N N N N N -2.567 -16.374 19.023 -3.799 -0.053 -2.111 C6  A1A6M 5  
A1A6M C7  C4  C 0 1 N N N N N N -2.266 -19.559 20.706 -1.772 -0.707 0.025  C7  A1A6M 6  
A1A6M C8  C5  C 0 1 Y N N N N N -1.777 -20.773 19.947 -0.430 -1.316 0.057  C8  A1A6M 7  
A1A6M C10 C6  C 0 1 Y N N N N N -0.254 -22.656 19.936 1.965  -1.095 -0.012 C10 A1A6M 8  
A1A6M C13 C7  C 0 1 Y N N N N N -2.124 -21.046 18.602 -0.294 -2.711 0.191  C13 A1A6M 9  
A1A6M C15 C8  C 0 1 Y N N N N N 0.730  -23.636 20.257 3.330  -0.561 -0.091 C15 A1A6M 10 
A1A6M C17 C9  C 0 1 Y N N N N N 2.203  -24.928 21.881 4.796  1.475  0.316  C17 A1A6M 11 
A1A6M C20 C10 C 0 1 N N N N N N -4.994 -19.019 22.645 -2.440 2.443  2.024  C20 A1A6M 12 
A1A6M O   O1  O 0 1 N N N N N N -1.683 -19.230 21.744 -2.761 -1.409 0.113  O   A1A6M 13 
A1A6M N   N3  N 0 1 N N N N N N -3.324 -18.873 20.249 -1.903 0.629  -0.102 N   A1A6M 14 
A1A6M C3  C11 C 0 1 Y N N N N N -3.770 -17.680 20.847 -3.170 1.216  -0.040 C3  A1A6M 15 
A1A6M C2  C12 C 0 1 Y N N N N N -4.529 -17.712 22.033 -3.475 2.108  0.981  C2  A1A6M 16 
A1A6M C1  C13 C 0 1 Y N N N N N -4.891 -16.513 22.651 -4.728 2.686  1.039  C1  A1A6M 17 
A1A6M C   C14 C 0 1 Y N N N N N -4.520 -15.289 22.099 -5.678 2.379  0.082  C   A1A6M 18 
A1A6M O1  O2  O 0 1 N N N N N N -3.054 -20.227 17.996 -1.400 -3.491 0.288  O1  A1A6M 19 
A1A6M C14 C15 C 0 1 N N N N N N -3.571 -20.563 16.706 -1.192 -4.899 0.422  C14 A1A6M 20 
A1A6M C12 C16 C 0 1 Y N N N N N -1.520 -22.109 17.901 0.957  -3.289 0.221  C12 A1A6M 21 
A1A6M C11 C17 C 0 1 Y N N N N N -0.568 -22.868 18.578 2.096  -2.493 0.120  C11 A1A6M 22 
A1A6M N2  N4  N 0 1 Y N N N N N 1.004  -24.357 19.199 4.155  -1.574 -0.010 N2  A1A6M 23 
A1A6M C9  C18 C 0 1 Y N N N N N -0.885 -21.620 20.615 0.701  -0.512 -0.043 C9  A1A6M 24 
A1A6M C16 C19 C 0 1 Y N N N N N 1.397  -23.859 21.536 3.706  0.867  -0.238 C16 A1A6M 25 
A1A6M C18 C20 C 0 1 Y N N N N N 1.430  -23.058 22.694 3.004  1.842  -0.974 C18 A1A6M 26 
A1A6M N4  N5  N 0 1 Y N N N N N 2.159  -23.567 23.662 3.646  2.975  -0.863 N4  A1A6M 27 
A1A6M C19 C21 C 0 1 N N N N N N 3.563  -25.495 23.941 5.756  3.790  0.318  C19 A1A6M 28 
A1A6M H1  H1  H 0 1 N N N N N N 0.274  -24.272 17.250 3.829  -3.651 0.201  H1  A1A6M 29 
A1A6M H2  H2  H 0 1 N N N N N N -3.540 -14.311 20.462 -6.122 1.254  -1.681 H2  A1A6M 30 
A1A6M H3  H3  H 0 1 N N N N N N -3.232 -16.351 18.147 -3.941 -1.075 -1.761 H3  A1A6M 31 
A1A6M H4  H4  H 0 1 N N N N N N -1.953 -15.462 19.041 -4.456 0.135  -2.960 H4  A1A6M 32 
A1A6M H5  H5  H 0 1 N N N N N N -1.912 -17.256 18.963 -2.762 0.086  -2.417 H5  A1A6M 33 
A1A6M H6  H6  H 0 1 N N N N N N 2.426  -25.790 21.269 5.540  1.004  0.941  H6  A1A6M 34 
A1A6M H7  H7  H 0 1 N N N N N N -4.240 -19.378 23.360 -1.933 3.367  1.748  H7  A1A6M 35 
A1A6M H8  H8  H 0 1 N N N N N N -5.949 -18.860 23.168 -2.927 2.570  2.991  H8  A1A6M 36 
A1A6M H9  H9  H 0 1 N N N N N N -5.131 -19.767 21.851 -1.712 1.634  2.086  H9  A1A6M 37 
A1A6M H10 H10 H 0 1 N N N N N N -3.815 -19.223 19.452 -1.117 1.182  -0.236 H10 A1A6M 38 
A1A6M H11 H11 H 0 1 N N N N N N -5.464 -16.535 23.566 -4.965 3.380  1.832  H11 A1A6M 39 
A1A6M H12 H12 H 0 1 N N N N N N -4.792 -14.367 22.591 -6.656 2.833  0.130  H12 A1A6M 40 
A1A6M H13 H13 H 0 1 N N N N N N -4.294 -19.797 16.390 -0.648 -5.269 -0.447 H13 A1A6M 41 
A1A6M H14 H14 H 0 1 N N N N N N -2.745 -20.609 15.981 -0.614 -5.096 1.324  H14 A1A6M 42 
A1A6M H15 H15 H 0 1 N N N N N N -4.071 -21.542 16.755 -2.155 -5.404 0.489  H15 A1A6M 43 
A1A6M H16 H16 H 0 1 N N N N N N -1.785 -22.327 16.877 1.055  -4.360 0.322  H16 A1A6M 44 
A1A6M H17 H17 H 0 1 N N N N N N -0.686 -21.468 21.665 0.599  0.558  -0.146 H17 A1A6M 45 
A1A6M H18 H18 H 0 1 N N N N N N 0.907  -22.117 22.778 2.095  1.681  -1.533 H18 A1A6M 46 
A1A6M H19 H19 H 0 1 N N N N N N 3.703  -25.027 24.927 5.445  4.270  1.245  H19 A1A6M 47 
A1A6M H20 H20 H 0 1 N N N N N N 3.135  -26.500 24.070 6.730  3.321  0.460  H20 A1A6M 48 
A1A6M H21 H21 H 0 1 N N N N N N 4.535  -25.573 23.431 5.825  4.537  -0.473 H21 A1A6M 49 
# 
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 
A1A6M C14 O1  SING N N 1  
A1A6M C12 C11 DOUB Y N 2  
A1A6M C12 C13 SING Y N 3  
A1A6M O1  C13 SING N N 4  
A1A6M N1  C11 SING Y N 5  
A1A6M N1  N2  SING Y N 6  
A1A6M C11 C10 SING Y N 7  
A1A6M C13 C8  DOUB Y N 8  
A1A6M C6  C4  SING N N 9  
A1A6M N2  C15 DOUB Y N 10 
A1A6M C10 C15 SING Y N 11 
A1A6M C10 C9  DOUB Y N 12 
A1A6M C8  C9  SING Y N 13 
A1A6M C8  C7  SING N N 14 
A1A6M N   C7  SING N N 15 
A1A6M N   C3  SING N N 16 
A1A6M C15 C16 SING N N 17 
A1A6M C4  C3  DOUB Y N 18 
A1A6M C4  C5  SING Y N 19 
A1A6M C7  O   DOUB N N 20 
A1A6M C3  C2  SING Y N 21 
A1A6M C5  C   DOUB Y N 22 
A1A6M C16 C17 DOUB Y N 23 
A1A6M C16 C18 SING Y N 24 
A1A6M C17 N3  SING Y N 25 
A1A6M C2  C20 SING N N 26 
A1A6M C2  C1  DOUB Y N 27 
A1A6M C   C1  SING Y N 28 
A1A6M C18 N4  DOUB Y N 29 
A1A6M N3  N4  SING Y N 30 
A1A6M N3  C19 SING N N 31 
A1A6M N1  H1  SING N N 32 
A1A6M C5  H2  SING N N 33 
A1A6M C6  H3  SING N N 34 
A1A6M C6  H4  SING N N 35 
A1A6M C6  H5  SING N N 36 
A1A6M C17 H6  SING N N 37 
A1A6M C20 H7  SING N N 38 
A1A6M C20 H8  SING N N 39 
A1A6M C20 H9  SING N N 40 
A1A6M N   H10 SING N N 41 
A1A6M C1  H11 SING N N 42 
A1A6M C   H12 SING N N 43 
A1A6M C14 H13 SING N N 44 
A1A6M C14 H14 SING N N 45 
A1A6M C14 H15 SING N N 46 
A1A6M C12 H16 SING N N 47 
A1A6M C9  H17 SING N N 48 
A1A6M C18 H18 SING N N 49 
A1A6M C19 H19 SING N N 50 
A1A6M C19 H20 SING N N 51 
A1A6M C19 H21 SING N N 52 
# 
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 
A1A6M SMILES           ACDLabs              14.52 "Cc1cccc(C)c1NC(=O)c1cc2c(cc1OC)[NH]nc2c1cn(C)nc1"                                                                                            
A1A6M InChI            InChI                1.06  "InChI=1S/C21H21N5O2/c1-12-6-5-7-13(2)19(12)23-21(27)16-8-15-17(9-18(16)28-4)24-25-20(15)14-10-22-26(3)11-14/h5-11H,1-4H3,(H,23,27)(H,24,25)" 
A1A6M InChIKey         InChI                1.06  FPFXIZOOXNNWKA-UHFFFAOYSA-N                                                                                                                   
A1A6M SMILES_CANONICAL CACTVS               3.385 "COc1cc2[nH]nc(c3cnn(C)c3)c2cc1C(=O)Nc4c(C)cccc4C"                                                                                            
A1A6M SMILES           CACTVS               3.385 "COc1cc2[nH]nc(c3cnn(C)c3)c2cc1C(=O)Nc4c(C)cccc4C"                                                                                            
A1A6M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1NC(=O)c2cc3c(cc2OC)[nH]nc3c4cnn(c4)C)C"                                                                                            
A1A6M SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1NC(=O)c2cc3c(cc2OC)[nH]nc3c4cnn(c4)C)C"                                                                                            
# 
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 
A1A6M "SYSTEMATIC NAME" ACDLabs              14.52 "(3P)-N-(2,6-dimethylphenyl)-6-methoxy-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazole-5-carboxamide" 
A1A6M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(2,6-dimethylphenyl)-6-methoxy-3-(1-methylpyrazol-4-yl)-1~{H}-indazole-5-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 
A1A6M "Create component" 2024-09-13 RCSB 
A1A6M "Initial release"  2025-06-25 RCSB 
# 
