data_A1I6K
# 
_chem_comp.id                                    A1I6K 
_chem_comp.name                                  "~{N}-[(1~{R},2~{R})-2-[[(1~{S})-1-(2-methoxyphenyl)-3-(methylamino)-3-oxidanylidene-propyl]carbamoyl]cyclopentyl]-4,5,6,7-tetrahydro-1~{H}-indazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H33 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-18 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        467.561 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I6K 
_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        9QEU 
_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 
A1I6K C1  C1  C 0 1 N N N N N N 5.247  28.083 11.966 3.234  -2.947 -0.676 C1  A1I6K 1  
A1I6K C2  C2  C 0 1 N N N N N N 3.932  28.831 11.821 4.103  -1.743 -0.416 C2  A1I6K 2  
A1I6K C3  C3  C 0 1 N N S N N N 4.053  29.951 10.770 3.233  -0.578 0.058  C3  A1I6K 3  
A1I6K C7  C4  C 0 1 N N N N N N 7.817  34.725 10.294 0.054  3.176  -2.666 C7  A1I6K 4  
A1I6K C8  C5  C 0 1 N N N N N N 8.814  33.817 10.994 -1.350 2.666  -2.253 C8  A1I6K 5  
A1I6K C9  C6  C 0 1 N N R N N N 8.170  32.428 10.896 -1.021 1.538  -1.245 C9  A1I6K 6  
A1I6K C10 C7  C 0 1 N N N N N N 9.030  30.223 11.458 -3.153 0.816  -0.312 C10 A1I6K 7  
A1I6K C11 C8  C 0 1 Y N N N N N 9.566  29.314 12.486 -4.273 -0.143 -0.227 C11 A1I6K 8  
A1I6K C12 C9  C 0 1 Y N N N N N 10.572 27.698 13.635 -6.155 -1.141 0.341  C12 A1I6K 9  
A1I6K C13 C10 C 0 1 N N N N N N 11.282 26.415 13.941 -7.467 -1.441 1.020  C13 A1I6K 10 
A1I6K C14 C11 C 0 1 N N N N N N 11.901 25.814 12.675 -7.570 -0.569 2.277  C14 A1I6K 11 
A1I6K C15 C12 C 0 1 N N N N N N 10.939 25.825 11.495 -7.264 0.888  1.921  C15 A1I6K 12 
A1I6K C16 C13 C 0 1 N N N N N N 10.494 27.236 11.116 -5.774 1.033  1.585  C16 A1I6K 13 
A1I6K C19 C14 C 0 1 Y N N N N N 2.342  31.819 10.893 4.287  1.635  -0.447 C19 A1I6K 14 
A1I6K C20 C15 C 0 1 Y N N N N N 1.123  32.384 10.559 5.090  2.705  -0.100 C20 A1I6K 15 
A1I6K C21 C16 C 0 1 Y N N N N N 0.242  31.702 9.753  5.726  2.726  1.127  C21 A1I6K 16 
A1I6K C22 C17 C 0 1 Y N N N N N 0.584  30.463 9.242  5.559  1.678  2.011  C22 A1I6K 17 
A1I6K C24 C18 C 0 1 N N N N N N 1.274  27.850 8.435  5.274  -0.344 3.784  C24 A1I6K 18 
A1I6K O2  O1  O 0 1 N N N N N N 8.957  29.850 10.290 -3.153 1.813  0.383  O2  A1I6K 19 
A1I6K C17 C19 C 0 1 Y N N N N N 10.216 28.072 12.336 -5.405 -0.041 0.599  C17 A1I6K 20 
A1I6K N4  N1  N 0 1 Y N N N N N 10.224 28.617 14.534 -5.505 -1.855 -0.593 N4  A1I6K 21 
A1I6K N3  N2  N 0 1 Y N N N N N 9.623  29.611 13.803 -4.408 -1.263 -0.918 N3  A1I6K 22 
A1I6K N2  N3  N 0 1 N N N N N N 8.717  31.468 11.849 -2.132 0.586  -1.161 N2  A1I6K 23 
A1I6K C6  C20 C 0 1 N N N N N N 6.425  34.111 10.542 0.914  1.897  -2.738 C6  A1I6K 24 
A1I6K C5  C21 C 0 1 N N R N N N 6.662  32.698 11.127 0.230  0.856  -1.835 C5  A1I6K 25 
A1I6K C4  C22 C 0 1 N N N N N N 5.825  31.625 10.457 1.164  0.442  -0.727 C4  A1I6K 26 
A1I6K O1  O2  O 0 1 N N N N N N 5.882  31.431 9.243  0.869  0.664  0.429  O1  A1I6K 27 
A1I6K N1  N4  N 0 1 N N N N N N 5.009  30.940 11.264 2.326  -0.176 -1.019 N1  A1I6K 28 
A1I6K O   O3  O 0 1 N N N N N N 6.002  27.909 11.010 2.036  -2.877 -0.503 O   A1I6K 29 
A1I6K N   N5  N 0 1 N N N N N N 5.532  27.648 13.187 3.788  -4.098 -1.105 N   A1I6K 30 
A1I6K C   C23 C 0 1 N N N N N N 6.804  27.024 13.508 2.943  -5.268 -1.357 C   A1I6K 31 
A1I6K C18 C24 C 0 1 Y N N N N N 2.710  30.566 10.408 4.113  0.586  0.435  C18 A1I6K 32 
A1I6K C23 C25 C 0 1 Y N N N N N 1.814  29.898 9.569  4.754  0.602  1.665  C23 A1I6K 33 
A1I6K O3  O4  O 0 1 N N N N N N 2.224  28.665 9.139  4.588  -0.431 2.533  O3  A1I6K 34 
A1I6K H1  H1  H 0 1 N N N N N N 3.660  29.274 12.790 4.838  -1.985 0.352  H1  A1I6K 35 
A1I6K H2  H2  H 0 1 N N N N N N 3.148  28.125 11.508 4.618  -1.462 -1.335 H2  A1I6K 36 
A1I6K H3  H3  H 0 1 N N N N N N 4.467  29.499 9.857  2.651  -0.889 0.926  H3  A1I6K 37 
A1I6K H4  H4  H 0 1 N N N N N N 8.029  34.764 9.215  0.012  3.663  -3.640 H4  A1I6K 38 
A1I6K H5  H5  H 0 1 N N N N N N 7.866  35.740 10.714 0.448  3.858  -1.913 H5  A1I6K 39 
A1I6K H6  H6  H 0 1 N N N N N N 9.788  33.835 10.483 -1.923 3.459  -1.773 H6  A1I6K 40 
A1I6K H7  H7  H 0 1 N N N N N N 8.946  34.115 12.045 -1.887 2.273  -3.117 H7  A1I6K 41 
A1I6K H8  H8  H 0 1 N N N N N N 8.303  32.050 9.872  -0.800 1.956  -0.263 H8  A1I6K 42 
A1I6K H9  H9  H 0 1 N N N N N N 10.563 25.698 14.365 -8.291 -1.211 0.344  H9  A1I6K 43 
A1I6K H10 H10 H 0 1 N N N N N N 12.079 26.611 14.673 -7.504 -2.494 1.298  H10 A1I6K 44 
A1I6K H11 H11 H 0 1 N N N N N N 12.192 24.774 12.884 -8.579 -0.639 2.685  H11 A1I6K 45 
A1I6K H12 H12 H 0 1 N N N N N N 12.794 26.398 12.408 -6.854 -0.919 3.021  H12 A1I6K 46 
A1I6K H13 H13 H 0 1 N N N N N N 10.050 25.234 11.759 -7.859 1.183  1.057  H13 A1I6K 47 
A1I6K H14 H14 H 0 1 N N N N N N 11.439 25.368 10.628 -7.510 1.528  2.767  H14 A1I6K 48 
A1I6K H15 H15 H 0 1 N N N N N N 11.290 27.716 10.527 -5.590 2.014  1.148  H15 A1I6K 49 
A1I6K H16 H16 H 0 1 N N N N N N 9.578  27.172 10.510 -5.180 0.915  2.491  H16 A1I6K 50 
A1I6K H17 H17 H 0 1 N N N N N N 3.018  32.358 11.540 3.791  1.620  -1.407 H17 A1I6K 51 
A1I6K H18 H18 H 0 1 N N N N N N 0.863  33.363 10.933 5.222  3.526  -0.790 H18 A1I6K 52 
A1I6K H19 H19 H 0 1 N N N N N N -0.719 32.135 9.518  6.353  3.563  1.395  H19 A1I6K 53 
A1I6K H20 H20 H 0 1 N N N N N N -0.100 29.936 8.593  6.059  1.693  2.968  H20 A1I6K 54 
A1I6K H21 H21 H 0 1 N N N N N N 1.745  26.896 8.155  4.941  0.545  4.319  H21 A1I6K 55 
A1I6K H22 H22 H 0 1 N N N N N N 0.407  27.655 9.083  5.057  -1.230 4.379  H22 A1I6K 56 
A1I6K H23 H23 H 0 1 N N N N N N 0.942  28.375 7.527  6.347  -0.279 3.606  H23 A1I6K 57 
A1I6K H24 H24 H 0 1 N N N N N N 10.369 28.589 15.523 -5.816 -2.694 -0.967 H24 A1I6K 58 
A1I6K H25 H25 H 0 1 N N N N N N 8.860  31.740 12.801 -2.132 -0.210 -1.716 H25 A1I6K 59 
A1I6K H26 H26 H 0 1 N N N N N N 5.860  34.728 11.257 0.954  1.532  -3.765 H26 A1I6K 60 
A1I6K H27 H27 H 0 1 N N N N N N 5.867  34.042 9.597  1.921  2.103  -2.375 H27 A1I6K 61 
A1I6K H28 H28 H 0 1 N N N N N N 6.455  32.711 12.207 -0.061 -0.015 -2.423 H28 A1I6K 62 
A1I6K H29 H29 H 0 1 N N N N N N 5.055  31.112 12.248 2.561  -0.354 -1.943 H29 A1I6K 63 
A1I6K H30 H30 H 0 1 N N N N N N 4.849  27.753 13.910 4.746  -4.152 -1.247 H30 A1I6K 64 
A1I6K H31 H31 H 0 1 N N N N N N 6.818  26.745 14.572 2.428  -5.549 -0.438 H31 A1I6K 65 
A1I6K H32 H32 H 0 1 N N N N N N 6.936  26.123 12.891 2.208  -5.027 -2.125 H32 A1I6K 66 
A1I6K H33 H33 H 0 1 N N N N N N 7.621  27.732 13.304 3.563  -6.098 -1.695 H33 A1I6K 67 
# 
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 
A1I6K C24 O3  SING N N 1  
A1I6K O3  C23 SING N N 2  
A1I6K C22 C23 DOUB Y N 3  
A1I6K C22 C21 SING Y N 4  
A1I6K O1  C4  DOUB N N 5  
A1I6K C23 C18 SING Y N 6  
A1I6K C21 C20 DOUB Y N 7  
A1I6K O2  C10 DOUB N N 8  
A1I6K C7  C6  SING N N 9  
A1I6K C7  C8  SING N N 10 
A1I6K C18 C3  SING N N 11 
A1I6K C18 C19 DOUB Y N 12 
A1I6K C4  C5  SING N N 13 
A1I6K C4  N1  SING N N 14 
A1I6K C6  C5  SING N N 15 
A1I6K C20 C19 SING Y N 16 
A1I6K C3  N1  SING N N 17 
A1I6K C3  C2  SING N N 18 
A1I6K C9  C8  SING N N 19 
A1I6K C9  C5  SING N N 20 
A1I6K C9  N2  SING N N 21 
A1I6K O   C1  DOUB N N 22 
A1I6K C16 C15 SING N N 23 
A1I6K C16 C17 SING N N 24 
A1I6K C10 N2  SING N N 25 
A1I6K C10 C11 SING N N 26 
A1I6K C15 C14 SING N N 27 
A1I6K C2  C1  SING N N 28 
A1I6K C1  N   SING N N 29 
A1I6K C17 C11 SING Y N 30 
A1I6K C17 C12 DOUB Y N 31 
A1I6K C11 N3  DOUB Y N 32 
A1I6K C14 C13 SING N N 33 
A1I6K N   C   SING N N 34 
A1I6K C12 C13 SING N N 35 
A1I6K C12 N4  SING Y N 36 
A1I6K N3  N4  SING Y N 37 
A1I6K C2  H1  SING N N 38 
A1I6K C2  H2  SING N N 39 
A1I6K C3  H3  SING N N 40 
A1I6K C7  H4  SING N N 41 
A1I6K C7  H5  SING N N 42 
A1I6K C8  H6  SING N N 43 
A1I6K C8  H7  SING N N 44 
A1I6K C9  H8  SING N N 45 
A1I6K C13 H9  SING N N 46 
A1I6K C13 H10 SING N N 47 
A1I6K C14 H11 SING N N 48 
A1I6K C14 H12 SING N N 49 
A1I6K C15 H13 SING N N 50 
A1I6K C15 H14 SING N N 51 
A1I6K C16 H15 SING N N 52 
A1I6K C16 H16 SING N N 53 
A1I6K C19 H17 SING N N 54 
A1I6K C20 H18 SING N N 55 
A1I6K C21 H19 SING N N 56 
A1I6K C22 H20 SING N N 57 
A1I6K C24 H21 SING N N 58 
A1I6K C24 H22 SING N N 59 
A1I6K C24 H23 SING N N 60 
A1I6K N4  H24 SING N N 61 
A1I6K N2  H25 SING N N 62 
A1I6K C6  H26 SING N N 63 
A1I6K C6  H27 SING N N 64 
A1I6K C5  H28 SING N N 65 
A1I6K N1  H29 SING N N 66 
A1I6K N   H30 SING N N 67 
A1I6K C   H31 SING N N 68 
A1I6K C   H32 SING N N 69 
A1I6K C   H33 SING N N 70 
# 
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 
A1I6K InChI            InChI                1.06  "InChI=1S/C25H33N5O4/c1-26-22(31)14-20(15-8-4-6-13-21(15)34-2)28-24(32)17-10-7-12-18(17)27-25(33)23-16-9-3-5-11-19(16)29-30-23/h4,6,8,13,17-18,20H,3,5,7,9-12,14H2,1-2H3,(H,26,31)(H,27,33)(H,28,32)(H,29,30)/t17-,18-,20+/m1/s1" 
A1I6K InChIKey         InChI                1.06  XBWJODVYRWUNDQ-GGPKGHCWSA-N                                                                                                                                                                                                       
A1I6K SMILES_CANONICAL CACTVS               3.385 "CNC(=O)C[C@H](NC(=O)[C@@H]1CCC[C@H]1NC(=O)c2n[nH]c3CCCCc23)c4ccccc4OC"                                                                                                                                                           
A1I6K SMILES           CACTVS               3.385 "CNC(=O)C[CH](NC(=O)[CH]1CCC[CH]1NC(=O)c2n[nH]c3CCCCc23)c4ccccc4OC"                                                                                                                                                               
A1I6K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)C[C@@H](c1ccccc1OC)NC(=O)[C@@H]2CCC[C@H]2NC(=O)c3c4c([nH]n3)CCCC4"                                                                                                                                                        
A1I6K SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)CC(c1ccccc1OC)NC(=O)C2CCCC2NC(=O)c3c4c([nH]n3)CCCC4"                                                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1I6K 
_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}-[(1~{R},2~{R})-2-[[(1~{S})-1-(2-methoxyphenyl)-3-(methylamino)-3-oxidanylidene-propyl]carbamoyl]cyclopentyl]-4,5,6,7-tetrahydro-1~{H}-indazole-3-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 
A1I6K "Create component" 2025-03-18 PDBE 
A1I6K "Initial release"  2025-08-27 RCSB 
# 
