data_A1I4Y
# 
_chem_comp.id                                    A1I4Y 
_chem_comp.name                                  "(2~{S},4~{S})-1-[(3~{S})-3-azanyl-3-(furan-2-yl)propanoyl]-4-cyclohexyl-~{N}-[(2~{S})-1-(methylamino)-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]pyrrolidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H37 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-27 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        495.614 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I4Y 
_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        9Q9Q 
_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 
A1I4Y N1  N1  N 0 1 N N N N N N 13.441 0.235  46.162 -4.739 -1.083 2.583  N1  A1I4Y 1  
A1I4Y N3  N2  N 0 1 N N N N N N 14.207 -2.129 47.542 -2.547 -0.294 -0.279 N3  A1I4Y 2  
A1I4Y C4  C1  C 0 1 N N N N N N 15.576 -0.686 49.019 -4.793 0.597  0.098  C4  A1I4Y 3  
A1I4Y C5  C2  C 0 1 Y N N N N N 15.687 -1.716 50.122 -4.482 1.889  -0.611 C5  A1I4Y 4  
A1I4Y C6  C3  C 0 1 Y N N N N N 16.921 -2.193 50.548 -4.079 1.891  -1.938 C6  A1I4Y 5  
A1I4Y C7  C4  C 0 1 Y N N N N N 16.965 -3.141 51.548 -3.802 3.096  -2.556 C7  A1I4Y 6  
A1I4Y C8  C5  C 0 1 Y N N N N N 14.698 -3.180 51.757 -4.298 4.270  -0.637 C8  A1I4Y 7  
A1I4Y C10 C6  C 0 1 N N N N N N 13.223 -3.001 47.835 -1.231 -0.305 0.010  C10 A1I4Y 8  
A1I4Y C13 C7  C 0 1 N N S N N N 15.166 -5.481 48.289 1.068  -2.585 -0.346 C13 A1I4Y 9  
A1I4Y C15 C8  C 0 1 N N N N N N 14.929 -7.150 50.171 0.735  -5.045 -0.625 C15 A1I4Y 10 
A1I4Y C17 C9  C 0 1 N N N N N N 17.003 -8.412 50.980 2.666  -6.606 -0.349 C17 A1I4Y 11 
A1I4Y C20 C10 C 0 1 N N N N N N 15.556 -5.273 46.818 2.008  -1.377 -0.586 C20 A1I4Y 12 
A1I4Y C21 C11 C 0 1 N N N N N N 14.258 -4.268 44.916 1.462  1.067  -0.400 C21 A1I4Y 13 
A1I4Y C22 C12 C 0 1 N N N N N N 12.968 -3.679 44.394 2.877  1.394  -0.001 C22 A1I4Y 14 
A1I4Y C24 C13 C 0 1 Y N N N N N 11.734 -2.671 42.532 4.387  3.213  0.748  C24 A1I4Y 15 
A1I4Y C26 C14 C 0 1 Y N N N N N 9.587  -2.414 41.988 6.106  3.680  2.067  C26 A1I4Y 16 
A1I4Y C1  C15 C 0 1 N N N N N N 13.490 1.161  45.044 -5.070 -2.276 3.368  C1  A1I4Y 17 
A1I4Y C2  C16 C 0 1 N N N N N N 14.210 0.366  47.239 -3.857 -1.168 1.567  C2  A1I4Y 18 
A1I4Y O1  O1  O 0 1 N N N N N N 14.812 1.405  47.505 -3.333 -2.230 1.306  O1  A1I4Y 19 
A1I4Y C3  C17 C 0 1 N N S N N N 14.292 -0.822 48.194 -3.522 0.057  0.757  C3  A1I4Y 20 
A1I4Y N2  N3  N 0 1 Y N N N N N 15.881 -3.638 52.153 -3.917 4.234  -1.898 N2  A1I4Y 21 
A1I4Y C9  C18 C 0 1 Y N N N N N 14.560 -2.248 50.754 -4.597 3.105  0.045  C9  A1I4Y 22 
A1I4Y O2  O2  O 0 1 N N N N N N 12.284 -2.743 48.608 -0.853 -0.023 1.128  O2  A1I4Y 23 
A1I4Y C11 C19 C 0 1 N N S N N N 13.298 -4.399 47.193 -0.228 -0.666 -1.055 C11 A1I4Y 24 
A1I4Y C12 C20 C 0 1 N N N N N N 13.628 -5.470 48.241 -0.160 -2.200 -1.213 C12 A1I4Y 25 
A1I4Y C14 C21 C 0 1 N N N N N N 15.771 -6.687 48.982 1.706  -3.883 -0.845 C14 A1I4Y 26 
A1I4Y C16 C22 C 0 1 N N N N N N 15.727 -7.678 51.362 1.372  -6.344 -1.123 C16 A1I4Y 27 
A1I4Y C18 C23 C 0 1 N N N N N N 17.900 -7.629 50.032 3.637  -5.444 -0.569 C18 A1I4Y 28 
A1I4Y C19 C24 C 0 1 N N N N N N 17.215 -6.428 49.386 2.999  -4.146 -0.071 C19 A1I4Y 29 
A1I4Y N4  N4  N 0 1 N N N N N N 14.385 -4.596 46.221 1.111  -0.209 -0.657 N4  A1I4Y 30 
A1I4Y O3  O3  O 0 1 N N N N N N 15.193 -4.476 44.153 0.637  1.952  -0.491 O3  A1I4Y 31 
A1I4Y C23 C25 C 0 1 N N S N N N 13.095 -2.804 43.134 3.007  2.901  0.231  C23 A1I4Y 32 
A1I4Y N5  N5  N 0 1 N N N N N N 13.704 -1.475 43.340 2.787  3.612  -1.036 N5  A1I4Y 33 
A1I4Y C25 C26 C 0 1 Y N N N N N 10.564 -2.209 42.999 4.714  3.434  2.034  C25 A1I4Y 34 
A1I4Y C27 C27 C 0 1 Y N N N N N 10.246 -2.990 40.934 6.547  3.594  0.799  C27 A1I4Y 35 
A1I4Y O4  O4  O 0 1 Y N N N N N 11.571 -3.145 41.262 5.502  3.310  0.005  O4  A1I4Y 36 
A1I4Y H4  H1  H 0 1 N N N N N N 12.802 -0.533 46.120 -5.158 -0.234 2.792  H4  A1I4Y 37 
A1I4Y H12 H2  H 0 1 N N N N N N 14.896 -2.381 46.862 -2.849 -0.519 -1.173 H12 A1I4Y 38 
A1I4Y H6  H3  H 0 1 N N N N N N 16.438 -0.800 48.346 -5.550 0.775  0.862  H6  A1I4Y 39 
A1I4Y H7  H4  H 0 1 N N N N N N 15.596 0.316  49.473 -5.167 -0.132 -0.621 H7  A1I4Y 40 
A1I4Y H8  H5  H 0 1 N N N N N N 17.833 -1.826 50.102 -3.982 0.963  -2.481 H8  A1I4Y 41 
A1I4Y H9  H6  H 0 1 N N N N N N 17.933 -3.504 51.861 -3.487 3.106  -3.589 H9  A1I4Y 42 
A1I4Y H10 H7  H 0 1 N N N N N N 13.809 -3.554 52.242 -4.385 5.221  -0.132 H10 A1I4Y 43 
A1I4Y H16 H8  H 0 1 N N N N N N 15.483 -4.585 48.843 0.795  -2.665 0.706  H16 A1I4Y 44 
A1I4Y H19 H9  H 0 1 N N N N N N 14.327 -6.296 50.515 0.511  -5.135 0.438  H19 A1I4Y 45 
A1I4Y H18 H10 H 0 1 N N N N N N 14.262 -7.953 49.824 -0.187 -4.858 -1.176 H18 A1I4Y 46 
A1I4Y H22 H11 H 0 1 N N N N N N 17.570 -8.624 51.899 2.442  -6.696 0.714  H22 A1I4Y 47 
A1I4Y H23 H12 H 0 1 N N N N N N 16.726 -9.359 50.493 3.120  -7.531 -0.704 H23 A1I4Y 48 
A1I4Y H28 H13 H 0 1 N N N N N N 16.453 -4.642 46.738 2.706  -1.269 0.244  H28 A1I4Y 49 
A1I4Y H29 H14 H 0 1 N N N N N N 15.742 -6.238 46.324 2.549  -1.497 -1.524 H29 A1I4Y 50 
A1I4Y H30 H15 H 0 1 N N N N N N 12.287 -4.511 44.161 3.128  0.862  0.918  H30 A1I4Y 51 
A1I4Y H31 H16 H 0 1 N N N N N N 12.532 -3.061 45.192 3.559  1.089  -0.795 H31 A1I4Y 52 
A1I4Y H36 H17 H 0 1 N N N N N N 8.537  -2.166 42.040 6.701  3.896  2.942  H36 A1I4Y 53 
A1I4Y H1  H18 H 0 1 N N N N N N 12.767 0.848  44.276 -4.166 -2.665 3.836  H1  A1I4Y 54 
A1I4Y H2  H19 H 0 1 N N N N N N 13.238 2.173  45.395 -5.794 -2.014 4.139  H2  A1I4Y 55 
A1I4Y H3  H20 H 0 1 N N N N N N 14.503 1.164  44.614 -5.495 -3.035 2.712  H3  A1I4Y 56 
A1I4Y H5  H21 H 0 1 N N N N N N 13.447 -0.736 48.893 -3.099 0.821  1.410  H5  A1I4Y 57 
A1I4Y H11 H22 H 0 1 N N N N N N 13.574 -1.926 50.453 -4.913 3.141  1.077  H11 A1I4Y 58 
A1I4Y H13 H23 H 0 1 N N N N N N 12.329 -4.634 46.728 -0.512 -0.208 -2.002 H13 A1I4Y 59 
A1I4Y H15 H24 H 0 1 N N N N N N 13.208 -5.201 49.221 0.002  -2.473 -2.256 H15 A1I4Y 60 
A1I4Y H14 H25 H 0 1 N N N N N N 13.239 -6.452 47.933 -1.066 -2.668 -0.827 H14 A1I4Y 61 
A1I4Y H17 H26 H 0 1 N N N N N N 15.781 -7.511 48.253 1.930  -3.793 -1.908 H17 A1I4Y 62 
A1I4Y H20 H27 H 0 1 N N N N N N 15.998 -6.825 52.002 0.681  -7.171 -0.966 H20 A1I4Y 63 
A1I4Y H21 H28 H 0 1 N N N N N N 15.086 -8.371 51.927 1.597  -6.254 -2.186 H21 A1I4Y 64 
A1I4Y H24 H29 H 0 1 N N N N N N 18.771 -7.268 50.598 4.558  -5.631 -0.018 H24 A1I4Y 65 
A1I4Y H25 H30 H 0 1 N N N N N N 18.236 -8.307 49.234 3.861  -5.354 -1.632 H25 A1I4Y 66 
A1I4Y H27 H31 H 0 1 N N N N N N 17.230 -5.594 50.103 3.691  -3.318 -0.228 H27 A1I4Y 67 
A1I4Y H26 H32 H 0 1 N N N N N N 17.782 -6.148 48.486 2.775  -4.236 0.992  H26 A1I4Y 68 
A1I4Y H32 H33 H 0 1 N N N N N N 13.723 -3.356 42.419 2.264  3.221  0.962  H32 A1I4Y 69 
A1I4Y H38 H34 H 0 1 N N N N N N 13.742 -0.986 42.468 2.803  4.611  -0.897 H38 A1I4Y 70 
A1I4Y H33 H35 H 0 1 N N N N N N 13.153 -0.953 43.991 3.463  3.332  -1.730 H33 A1I4Y 71 
A1I4Y H35 H37 H 0 1 N N N N N N 10.395 -1.762 43.968 4.042  3.427  2.880  H35 A1I4Y 72 
A1I4Y H37 H38 H 0 1 N N N N N N 9.796  -3.276 39.995 7.568  3.730  0.475  H37 A1I4Y 73 
# 
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 
A1I4Y C1  N1  SING N N 1  
A1I4Y N1  C2  SING N N 2  
A1I4Y C2  O1  DOUB N N 3  
A1I4Y C2  C3  SING N N 4  
A1I4Y C3  C4  SING N N 5  
A1I4Y C4  C5  SING N N 6  
A1I4Y C5  C6  DOUB Y N 7  
A1I4Y C6  C7  SING Y N 8  
A1I4Y C7  N2  DOUB Y N 9  
A1I4Y N2  C8  SING Y N 10 
A1I4Y C8  C9  DOUB Y N 11 
A1I4Y C3  N3  SING N N 12 
A1I4Y N3  C10 SING N N 13 
A1I4Y C10 O2  DOUB N N 14 
A1I4Y C10 C11 SING N N 15 
A1I4Y C11 C12 SING N N 16 
A1I4Y C12 C13 SING N N 17 
A1I4Y C13 C14 SING N N 18 
A1I4Y C14 C15 SING N N 19 
A1I4Y C15 C16 SING N N 20 
A1I4Y C16 C17 SING N N 21 
A1I4Y C17 C18 SING N N 22 
A1I4Y C18 C19 SING N N 23 
A1I4Y C13 C20 SING N N 24 
A1I4Y C20 N4  SING N N 25 
A1I4Y N4  C21 SING N N 26 
A1I4Y C21 O3  DOUB N N 27 
A1I4Y C21 C22 SING N N 28 
A1I4Y C22 C23 SING N N 29 
A1I4Y C23 N5  SING N N 30 
A1I4Y C23 C24 SING N N 31 
A1I4Y C24 C25 DOUB Y N 32 
A1I4Y C25 C26 SING Y N 33 
A1I4Y C26 C27 DOUB Y N 34 
A1I4Y C27 O4  SING Y N 35 
A1I4Y C5  C9  SING Y N 36 
A1I4Y C11 N4  SING N N 37 
A1I4Y C24 O4  SING Y N 38 
A1I4Y C14 C19 SING N N 39 
A1I4Y N1  H4  SING N N 40 
A1I4Y N3  H12 SING N N 41 
A1I4Y C4  H6  SING N N 42 
A1I4Y C4  H7  SING N N 43 
A1I4Y C6  H8  SING N N 44 
A1I4Y C7  H9  SING N N 45 
A1I4Y C8  H10 SING N N 46 
A1I4Y C13 H16 SING N N 47 
A1I4Y C15 H19 SING N N 48 
A1I4Y C15 H18 SING N N 49 
A1I4Y C17 H22 SING N N 50 
A1I4Y C17 H23 SING N N 51 
A1I4Y C20 H28 SING N N 52 
A1I4Y C20 H29 SING N N 53 
A1I4Y C22 H30 SING N N 54 
A1I4Y C22 H31 SING N N 55 
A1I4Y C26 H36 SING N N 56 
A1I4Y C1  H1  SING N N 57 
A1I4Y C1  H2  SING N N 58 
A1I4Y C1  H3  SING N N 59 
A1I4Y C3  H5  SING N N 60 
A1I4Y C9  H11 SING N N 61 
A1I4Y C11 H13 SING N N 62 
A1I4Y C12 H15 SING N N 63 
A1I4Y C12 H14 SING N N 64 
A1I4Y C14 H17 SING N N 65 
A1I4Y C16 H20 SING N N 66 
A1I4Y C16 H21 SING N N 67 
A1I4Y C18 H24 SING N N 68 
A1I4Y C18 H25 SING N N 69 
A1I4Y C19 H27 SING N N 70 
A1I4Y C19 H26 SING N N 71 
A1I4Y C23 H32 SING N N 72 
A1I4Y N5  H38 SING N N 73 
A1I4Y N5  H33 SING N N 74 
A1I4Y C25 H35 SING N N 75 
A1I4Y C27 H37 SING N N 76 
# 
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 
A1I4Y InChI            InChI                1.06  "InChI=1S/C27H37N5O4/c1-29-26(34)22(14-18-9-11-30-12-10-18)31-27(35)23-15-20(19-6-3-2-4-7-19)17-32(23)25(33)16-21(28)24-8-5-13-36-24/h5,8-13,19-23H,2-4,6-7,14-17,28H2,1H3,(H,29,34)(H,31,35)/t20-,21+,22+,23+/m1/s1" 
A1I4Y InChIKey         InChI                1.06  SXOXGCGOYIMWNS-LDVJMBRRSA-N                                                                                                                                                                                           
A1I4Y SMILES_CANONICAL CACTVS               3.385 "CNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C[C@H](N)c3occc3)C4CCCCC4"                                                                                                                                        
A1I4Y SMILES           CACTVS               3.385 "CNC(=O)[CH](Cc1ccncc1)NC(=O)[CH]2C[CH](CN2C(=O)C[CH](N)c3occc3)C4CCCCC4"                                                                                                                                             
A1I4Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C[C@@H](c3ccco3)N)C4CCCCC4"                                                                                                                                       
A1I4Y SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)C(Cc1ccncc1)NC(=O)C2CC(CN2C(=O)CC(c3ccco3)N)C4CCCCC4"                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1I4Y 
_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        "(2~{S},4~{S})-1-[(3~{S})-3-azanyl-3-(furan-2-yl)propanoyl]-4-cyclohexyl-~{N}-[(2~{S})-1-(methylamino)-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]pyrrolidine-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 
A1I4Y "Create component" 2025-02-27 PDBE 
A1I4Y "Initial release"  2025-10-08 RCSB 
# 
