data_A1H5G
# 
_chem_comp.id                                    A1H5G 
_chem_comp.name                                  "~{N}-[6-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]-1~{H}-indazol-3-yl]cyclopropanecarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H26 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                     2024-02-28 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        426.532 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H5G 
_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        8S6I 
_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 
A1H5G C10  C1  C 0 1 Y N N N N N 1.446  26.486 -22.210 -3.459 1.680  0.212  C10  A1H5G 1  
A1H5G C13  C2  C 0 1 Y N N N N N 4.113  27.342 -22.431 -1.311 -0.010 -0.315 C13  A1H5G 2  
A1H5G C15  C3  C 0 1 Y N N N N N 4.529  25.591 -24.286 0.275  1.911  -0.173 C15  A1H5G 3  
A1H5G C17  C4  C 0 1 Y N N N N N 6.451  25.441 -25.730 1.774  3.780  -0.024 C17  A1H5G 4  
A1H5G C20  C5  C 0 1 N N N N N N 4.340  22.256 -26.085 3.799  0.684  -0.791 C20  A1H5G 5  
A1H5G C24  C6  C 0 1 N N N N N N 4.511  17.636 -23.959 7.887  -1.643 -0.500 C24  A1H5G 6  
A1H5G C26  C7  C 0 1 N N N N N N 5.784  16.803 -24.224 8.364  -2.000 0.910  C26  A1H5G 7  
A1H5G C02  C8  C 0 1 N N N N N N 1.443  30.047 -19.339 -7.095 -1.223 0.146  C02  A1H5G 8  
A1H5G C03  C9  C 0 1 N N N N N N 1.129  30.995 -18.165 -7.801 -2.547 0.007  C03  A1H5G 9  
A1H5G C04  C10 C 0 1 N N N N N N 1.666  32.422 -18.300 -8.708 -2.739 -1.210 C04  A1H5G 10 
A1H5G C05  C11 C 0 1 N N N N N N 2.338  31.440 -17.341 -9.322 -2.558 0.180  C05  A1H5G 11 
A1H5G C07  C12 C 0 1 Y N N N N N 0.731  27.867 -20.587 -5.100 0.074  0.133  C07  A1H5G 12 
A1H5G C11  C13 C 0 1 Y N N N N N 1.895  27.512 -21.385 -3.660 0.301  0.006  C11  A1H5G 13 
A1H5G C12  C14 C 0 1 Y N N N N N 3.245  27.943 -21.502 -2.568 -0.533 -0.258 C12  A1H5G 14 
A1H5G C14  C15 C 0 1 Y N N N N N 3.639  26.301 -23.253 -1.100 1.359  -0.108 C14  A1H5G 15 
A1H5G C16  C16 C 0 1 Y N N N N N 5.699  26.153 -24.788 0.492  3.271  0.037  C16  A1H5G 16 
A1H5G C18  C17 C 0 1 Y N N N N N 6.040  24.179 -26.167 2.841  2.942  -0.294 C18  A1H5G 17 
A1H5G C19  C18 C 0 1 Y N N N N N 4.866  23.633 -25.649 2.631  1.590  -0.498 C19  A1H5G 18 
A1H5G C23  C19 C 0 1 N N N N N N 4.340  18.814 -24.955 6.846  -0.525 -0.418 C23  A1H5G 19 
A1H5G C25  C20 C 0 1 N N N N N N 4.398  18.046 -22.471 9.077  -1.172 -1.337 C25  A1H5G 20 
A1H5G C29  C21 C 0 1 Y N N N N N 4.115  24.335 -24.716 1.354  1.071  -0.439 C29  A1H5G 21 
A1H5G C30  C22 C 0 1 Y N N N N N 2.319  25.871 -23.142 -2.171 2.201  0.156  C30  A1H5G 22 
A1H5G N06  N1  N 0 1 N N N N N N 0.590  28.874 -19.534 -5.756 -1.156 0.004  N06  A1H5G 23 
A1H5G N08  N2  N 0 1 Y N N N N N -0.266 27.078 -20.950 -5.664 1.226  0.384  N08  A1H5G 24 
A1H5G N09  N3  N 0 1 Y N N N N N 0.155  26.252 -21.915 -4.693 2.231  0.446  N09  A1H5G 25 
A1H5G N21  N4  N 0 1 N N N N N N 5.395  21.255 -26.050 4.340  0.161  0.466  N21  A1H5G 26 
A1H5G O01  O1  O 0 1 N N N N N N 2.351  30.288 -20.061 -7.731 -0.219 0.386  O01  A1H5G 27 
A1H5G O27  O2  O 0 1 N N N N N N 5.158  20.981 -23.470 4.699  -2.108 -0.336 O27  A1H5G 28 
A1H5G O28  O3  O 0 1 N N N N N N 6.883  19.824 -24.540 5.662  -1.369 1.819  O28  A1H5G 29 
A1H5G S22  S1  S 0 1 N N N N N N 5.486  20.231 -24.684 5.372  -1.134 0.448  S22  A1H5G 30 
A1H5G H131 H1  H 0 0 N N N N N N 5.137  27.677 -22.514 -0.471 -0.658 -0.518 H131 A1H5G 31 
A1H5G H171 H2  H 0 0 N N N N N N 7.360  25.872 -26.124 1.944  4.834  0.139  H171 A1H5G 32 
A1H5G H201 H3  H 0 0 N N N N N N 3.949  22.329 -27.111 3.467  -0.145 -1.417 H201 A1H5G 33 
A1H5G H202 H4  H 0 0 N N N N N N 3.531  21.949 -25.405 4.573  1.246  -1.314 H202 A1H5G 34 
A1H5G H241 H5  H 0 0 N N N N N N 3.665  16.959 -24.148 7.441  -2.522 -0.965 H241 A1H5G 35 
A1H5G H262 H6  H 0 0 N N N N N N 5.849  15.987 -23.489 8.811  -1.121 1.375  H262 A1H5G 36 
A1H5G H263 H7  H 0 0 N N N N N N 5.741  16.380 -25.238 7.516  -2.336 1.506  H263 A1H5G 37 
A1H5G H261 H8  H 0 0 N N N N N N 6.670  17.449 -24.134 9.106  -2.796 0.851  H261 A1H5G 38 
A1H5G H031 H9  H 0 0 N N N N N N 0.173  30.855 -17.639 -7.248 -3.415 0.366  H031 A1H5G 39 
A1H5G H041 H10 H 0 0 N N N N N N 2.181  32.731 -19.221 -8.794 -1.908 -1.910 H041 A1H5G 40 
A1H5G H042 H11 H 0 0 N N N N N N 1.085  33.268 -17.903 -8.751 -3.734 -1.653 H042 A1H5G 41 
A1H5G H051 H12 H 0 0 N N N N N N 3.337  31.042 -17.572 -9.769 -3.433 0.651  H051 A1H5G 42 
A1H5G H052 H13 H 0 0 N N N N N N 2.241  31.580 -16.254 -9.811 -1.607 0.394  H052 A1H5G 43 
A1H5G H121 H14 H 0 0 N N N N N N 3.608  28.741 -20.871 -2.721 -1.590 -0.417 H121 A1H5G 44 
A1H5G H161 H15 H 0 0 N N N N N N 6.023  27.128 -24.455 -0.340 3.926  0.247  H161 A1H5G 45 
A1H5G H181 H16 H 0 0 N N N N N N 6.623  23.635 -26.895 3.842  3.344  -0.342 H181 A1H5G 46 
A1H5G H231 H17 H 0 0 N N N N N N 4.507  18.429 -25.972 7.264  0.321  0.126  H231 A1H5G 47 
A1H5G H232 H18 H 0 0 N N N N N N 3.309  19.187 -24.869 6.571  -0.211 -1.425 H232 A1H5G 48 
A1H5G H253 H19 H 0 0 N N N N N N 4.530  17.159 -21.835 9.524  -0.293 -0.872 H253 A1H5G 49 
A1H5G H251 H20 H 0 0 N N N N N N 5.177  18.786 -22.235 9.819  -1.968 -1.395 H251 A1H5G 50 
A1H5G H252 H21 H 0 0 N N N N N N 3.407  18.485 -22.286 8.737  -0.918 -2.341 H252 A1H5G 51 
A1H5G H291 H22 H 0 0 N N N N N N 3.206  23.904 -24.323 1.192  0.015  -0.598 H291 A1H5G 52 
A1H5G H301 H23 H 0 0 N N N N N N 1.960  25.067 -23.767 -2.004 3.256  0.317  H301 A1H5G 53 
A1H5G H061 H24 H 0 0 N N N N N N -0.161 28.748 -18.886 -5.248 -1.959 -0.188 H061 A1H5G 54 
A1H5G H091 H25 H 0 0 N N N N N N -0.412 25.557 -22.356 -4.865 3.168  0.626  H091 A1H5G 55 
A1H5G H211 H26 H 0 0 N N N N N N 5.277  20.670 -26.852 4.093  0.573  1.308  H211 A1H5G 56 
# 
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 
A1H5G C02 O01  DOUB N N 1  
A1H5G C04 C03  SING N N 2  
A1H5G C05 C04  SING N N 3  
A1H5G C03 C02  SING N N 4  
A1H5G N06 C02  SING N N 5  
A1H5G C07 N06  SING N N 6  
A1H5G N08 C07  DOUB Y N 7  
A1H5G N09 N08  SING Y N 8  
A1H5G C10 N09  SING Y N 9  
A1H5G C11 C10  DOUB Y N 10 
A1H5G C12 C11  SING Y N 11 
A1H5G C13 C12  DOUB Y N 12 
A1H5G C14 C13  SING Y N 13 
A1H5G C16 C15  DOUB Y N 14 
A1H5G C17 C16  SING Y N 15 
A1H5G C18 C17  DOUB Y N 16 
A1H5G C19 C18  SING Y N 17 
A1H5G N21 C20  SING N N 18 
A1H5G S22 N21  SING N N 19 
A1H5G C24 C23  SING N N 20 
A1H5G C25 C24  SING N N 21 
A1H5G C26 C24  SING N N 22 
A1H5G C23 S22  SING N N 23 
A1H5G O27 S22  DOUB N N 24 
A1H5G O28 S22  DOUB N N 25 
A1H5G C20 C19  SING N N 26 
A1H5G C29 C19  DOUB Y N 27 
A1H5G C15 C14  SING N N 28 
A1H5G C30 C14  DOUB Y N 29 
A1H5G C03 C05  SING N N 30 
A1H5G C07 C11  SING Y N 31 
A1H5G C10 C30  SING Y N 32 
A1H5G C15 C29  SING Y N 33 
A1H5G C13 H131 SING N N 34 
A1H5G C17 H171 SING N N 35 
A1H5G C20 H201 SING N N 36 
A1H5G C20 H202 SING N N 37 
A1H5G C24 H241 SING N N 38 
A1H5G C26 H262 SING N N 39 
A1H5G C26 H263 SING N N 40 
A1H5G C26 H261 SING N N 41 
A1H5G C03 H031 SING N N 42 
A1H5G C04 H041 SING N N 43 
A1H5G C04 H042 SING N N 44 
A1H5G C05 H051 SING N N 45 
A1H5G C05 H052 SING N N 46 
A1H5G C12 H121 SING N N 47 
A1H5G C16 H161 SING N N 48 
A1H5G C18 H181 SING N N 49 
A1H5G C23 H231 SING N N 50 
A1H5G C23 H232 SING N N 51 
A1H5G C25 H253 SING N N 52 
A1H5G C25 H251 SING N N 53 
A1H5G C25 H252 SING N N 54 
A1H5G C29 H291 SING N N 55 
A1H5G C30 H301 SING N N 56 
A1H5G N06 H061 SING N N 57 
A1H5G N09 H091 SING N N 58 
A1H5G N21 H211 SING N N 59 
# 
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 
A1H5G InChI            InChI                1.06  "InChI=1S/C22H26N4O3S/c1-14(2)13-30(28,29)23-12-15-4-3-5-17(10-15)18-8-9-19-20(11-18)25-26-21(19)24-22(27)16-6-7-16/h3-5,8-11,14,16,23H,6-7,12-13H2,1-2H3,(H2,24,25,26,27)" 
A1H5G InChIKey         InChI                1.06  IIKPYJZUOZRTIB-UHFFFAOYSA-N                                                                                                                                                 
A1H5G SMILES_CANONICAL CACTVS               3.385 "CC(C)C[S](=O)(=O)NCc1cccc(c1)c2ccc3c([nH]nc3NC(=O)C4CC4)c2"                                                                                                                
A1H5G SMILES           CACTVS               3.385 "CC(C)C[S](=O)(=O)NCc1cccc(c1)c2ccc3c([nH]nc3NC(=O)C4CC4)c2"                                                                                                                
A1H5G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)CS(=O)(=O)NCc1cccc(c1)c2ccc3c(c2)[nH]nc3NC(=O)C4CC4"                                                                                                                  
A1H5G SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CS(=O)(=O)NCc1cccc(c1)c2ccc3c(c2)[nH]nc3NC(=O)C4CC4"                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1H5G 
_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}-[6-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]-1~{H}-indazol-3-yl]cyclopropanecarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H5G "Create component" 2024-02-28 PDBE 
A1H5G "Initial release"  2025-02-26 RCSB 
# 
