data_A1IYL
# 
_chem_comp.id                                    A1IYL 
_chem_comp.name                                  "~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]quinoline-8-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H28 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        424.493 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IYL 
_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        9GF7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1IYL C1  C1  C 0 1 N N N N N N -16.535 1.273  10.057 5.958  -1.297 -1.210 C1  A1IYL 1  
A1IYL C2  C2  C 0 1 N N S N N N -17.556 0.436  10.806 4.792  -1.026 -0.286 C2  A1IYL 2  
A1IYL C3  C3  C 0 1 N N N N N N -17.067 -0.998 10.848 4.980  0.310  0.436  C3  A1IYL 3  
A1IYL C4  C4  C 0 1 N N S N N N -18.032 -1.925 11.592 3.736  0.618  1.271  C4  A1IYL 4  
A1IYL C5  C5  C 0 1 N N N N N N -19.325 -1.291 13.591 1.340  0.563  0.828  C5  A1IYL 5  
A1IYL C6  C6  C 0 1 N N S N N N -19.276 -0.416 14.838 0.159  0.763  -0.086 C6  A1IYL 6  
A1IYL C7  C7  C 0 1 N N N N N N -19.227 1.824  14.247 -2.168 0.039  -0.057 C7  A1IYL 7  
A1IYL N1  N1  N 0 1 N N N N N N -18.157 -1.471 12.967 2.587  0.812  0.382  N1  A1IYL 8  
A1IYL O1  O1  O 0 1 N N N N N N -15.320 1.261  10.266 6.452  -0.484 -1.963 O1  A1IYL 9  
A1IYL C8  C8  C 0 1 Y N N N N N -19.838 3.193  14.249 -3.409 -0.299 0.664  C8  A1IYL 10 
A1IYL C9  C9  C 0 1 Y N N N N N -20.233 3.728  13.051 -3.461 -0.215 2.047  C9  A1IYL 11 
A1IYL C10 C10 C 0 1 Y N N N N N -20.784 5.019  12.974 -4.626 -0.531 2.734  C10 A1IYL 12 
A1IYL C11 C11 C 0 1 Y N N N N N -20.932 5.773  14.095 -5.748 -0.932 2.070  C11 A1IYL 13 
A1IYL C12 C12 C 0 1 Y N N N N N -20.521 5.271  15.349 -5.738 -1.031 0.669  C12 A1IYL 14 
A1IYL C13 C13 C 0 1 Y N N N N N -19.966 3.967  15.431 -4.563 -0.708 -0.052 C13 A1IYL 15 
A1IYL C14 C14 C 0 1 Y N N N N N -19.679 4.184  17.689 -5.618 -1.173 -2.050 C14 A1IYL 16 
A1IYL N2  N2  N 0 1 N N N N N N -19.967 0.835  14.733 -1.075 0.427  0.630  N2  A1IYL 17 
A1IYL O2  O2  O 0 1 N N N N N N -18.093 1.655  13.809 -2.130 -0.032 -1.270 O2  A1IYL 18 
A1IYL C15 C15 C 0 1 Y N N N N N -20.216 5.480  17.698 -6.803 -1.515 -1.404 C15 A1IYL 19 
A1IYL C16 C16 C 0 1 Y N N N N N -20.648 6.022  16.534 -6.882 -1.441 -0.042 C16 A1IYL 20 
A1IYL C17 C17 C 0 1 N N N N N N -19.702 -1.169 16.086 0.105  2.223  -0.537 C17 A1IYL 21 
A1IYL O3  O3  O 0 1 N N N N N N -20.385 -1.795 13.221 1.169  0.178  1.966  O3  A1IYL 22 
A1IYL C19 C18 C 0 1 N N N N N N -19.994 0.239  18.100 -1.154 3.880  -1.920 C19 A1IYL 23 
A1IYL C21 C19 C 0 1 N N N N N N -17.368 -3.290 11.540 3.967  1.872  2.074  C21 A1IYL 24 
A1IYL C22 C20 C 0 1 N N N N N N -18.877 0.725  10.094 4.827  -2.197 0.723  C22 A1IYL 25 
A1IYL C23 C21 C 0 1 N N N N N N -18.620 2.034  9.379  5.556  -3.290 -0.089 C23 A1IYL 26 
A1IYL C18 C22 C 0 1 N N N N N N -19.038 -0.654 17.348 -1.018 2.399  -1.561 C18 A1IYL 27 
A1IYL N3  N3  N 0 1 Y N N N N N -19.547 3.434  16.616 -4.553 -0.795 -1.382 N3  A1IYL 28 
A1IYL C20 C23 C 0 1 N N N N N N -18.528 -1.781 18.212 -0.689 1.598  -2.822 C20 A1IYL 29 
A1IYL N4  N4  N 0 1 N N N N N N -17.182 2.007  9.165  6.372  -2.568 -1.071 N4  A1IYL 30 
A1IYL O4  O4  O 0 1 N N N N N N -17.676 -4.128 10.697 3.247  2.829  1.919  O4  A1IYL 31 
A1IYL H1  H1  H 0 1 N N N N N N -17.628 0.812  11.837 3.855  -1.028 -0.844 H1  A1IYL 32 
A1IYL H2  H2  H 0 1 N N N N N N -16.953 -1.362 9.816  5.850  0.250  1.090  H2  A1IYL 33 
A1IYL H3  H3  H 0 1 N N N N N N -16.092 -1.023 11.356 5.131  1.102  -0.298 H3  A1IYL 34 
A1IYL H4  H4  H 0 1 N N N N N N -19.008 -1.950 11.085 3.536  -0.214 1.946  H4  A1IYL 35 
A1IYL H5  H5  H 0 1 N N N N N N -18.213 -0.175 14.987 0.261  0.116  -0.957 H5  A1IYL 36 
A1IYL H6  H6  H 0 1 N N N N N N -17.318 -1.282 13.477 2.724  1.120  -0.527 H6  A1IYL 37 
A1IYL H7  H7  H 0 1 N N N N N N -20.119 3.146  12.148 -2.586 0.099  2.597  H7  A1IYL 38 
A1IYL H8  H8  H 0 1 N N N N N N -21.092 5.414  12.017 -4.644 -0.459 3.811  H8  A1IYL 39 
A1IYL H9  H9  H 0 1 N N N N N N -21.366 6.760  14.026 -6.644 -1.174 2.622  H9  A1IYL 40 
A1IYL H10 H10 H 0 1 N N N N N N -19.350 3.772  18.631 -5.568 -1.236 -3.127 H10 A1IYL 41 
A1IYL H11 H11 H 0 1 N N N N N N -20.923 0.953  15.002 -1.105 0.483  1.598  H11 A1IYL 42 
A1IYL H12 H12 H 0 1 N N N N N N -20.284 6.038  18.620 -7.658 -1.837 -1.979 H12 A1IYL 43 
A1IYL H13 H13 H 0 1 N N N N N N -21.081 7.011  16.515 -7.797 -1.692 0.475  H13 A1IYL 44 
A1IYL H14 H14 H 0 1 N N N N N N -20.792 -1.071 16.199 -0.086 2.863  0.324  H14 A1IYL 45 
A1IYL H15 H15 H 0 1 N N N N N N -19.440 -2.230 15.961 1.057  2.499  -0.991 H15 A1IYL 46 
A1IYL H16 H16 H 0 1 N N N N N N -19.508 0.610  19.014 -0.217 4.239  -2.344 H16 A1IYL 47 
A1IYL H17 H17 H 0 1 N N N N N N -20.277 1.091  17.464 -1.954 4.006  -2.650 H17 A1IYL 48 
A1IYL H18 H18 H 0 1 N N N N N N -20.894 -0.333 18.370 -1.389 4.451  -1.022 H18 A1IYL 49 
A1IYL H19 H19 H 0 1 N N N N N N -16.604 -3.530 12.264 4.777  1.915  2.787  H19 A1IYL 50 
A1IYL H20 H20 H 0 1 N N N N N N -19.699 0.828  10.818 5.397  -1.927 1.613  H20 A1IYL 51 
A1IYL H21 H21 H 0 1 N N N N N N -19.119 -0.073 9.377  3.819  -2.513 0.989  H21 A1IYL 52 
A1IYL H22 H22 H 0 1 N N N N N N -18.912 2.891  10.004 6.194  -3.884 0.565  H22 A1IYL 53 
A1IYL H23 H23 H 0 1 N N N N N N -19.162 2.076  8.423  4.832  -3.932 -0.591 H23 A1IYL 54 
A1IYL H24 H24 H 0 1 N N N N N N -18.174 -0.044 17.047 -1.956 2.040  -1.138 H24 A1IYL 55 
A1IYL H25 H25 H 0 1 N N N N N N -18.055 -1.367 19.114 -1.488 1.723  -3.552 H25 A1IYL 56 
A1IYL H26 H26 H 0 1 N N N N N N -19.368 -2.429 18.503 0.249  1.957  -3.246 H26 A1IYL 57 
A1IYL H27 H27 H 0 1 N N N N N N -17.789 -2.370 17.648 -0.592 0.543  -2.567 H27 A1IYL 58 
A1IYL H28 H28 H 0 1 N N N N N N -16.727 2.494  8.419  7.112  -2.960 -1.562 H28 A1IYL 59 
# 
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 
A1IYL N4  C23 SING N N 1  
A1IYL N4  C1  SING N N 2  
A1IYL C23 C22 SING N N 3  
A1IYL C1  O1  DOUB N N 4  
A1IYL C1  C2  SING N N 5  
A1IYL C22 C2  SING N N 6  
A1IYL O4  C21 DOUB N N 7  
A1IYL C2  C3  SING N N 8  
A1IYL C3  C4  SING N N 9  
A1IYL C21 C4  SING N N 10 
A1IYL C4  N1  SING N N 11 
A1IYL N1  C5  SING N N 12 
A1IYL C10 C9  DOUB Y N 13 
A1IYL C10 C11 SING Y N 14 
A1IYL C9  C8  SING Y N 15 
A1IYL O3  C5  DOUB N N 16 
A1IYL C5  C6  SING N N 17 
A1IYL O2  C7  DOUB N N 18 
A1IYL C11 C12 DOUB Y N 19 
A1IYL C7  C8  SING N N 20 
A1IYL C7  N2  SING N N 21 
A1IYL C8  C13 DOUB Y N 22 
A1IYL N2  C6  SING N N 23 
A1IYL C6  C17 SING N N 24 
A1IYL C12 C13 SING Y N 25 
A1IYL C12 C16 SING Y N 26 
A1IYL C13 N3  SING Y N 27 
A1IYL C17 C18 SING N N 28 
A1IYL C16 C15 DOUB Y N 29 
A1IYL N3  C14 DOUB Y N 30 
A1IYL C18 C19 SING N N 31 
A1IYL C18 C20 SING N N 32 
A1IYL C14 C15 SING Y N 33 
A1IYL C2  H1  SING N N 34 
A1IYL C3  H2  SING N N 35 
A1IYL C3  H3  SING N N 36 
A1IYL C4  H4  SING N N 37 
A1IYL C6  H5  SING N N 38 
A1IYL N1  H6  SING N N 39 
A1IYL C9  H7  SING N N 40 
A1IYL C10 H8  SING N N 41 
A1IYL C11 H9  SING N N 42 
A1IYL C14 H10 SING N N 43 
A1IYL N2  H11 SING N N 44 
A1IYL C15 H12 SING N N 45 
A1IYL C16 H13 SING N N 46 
A1IYL C17 H14 SING N N 47 
A1IYL C17 H15 SING N N 48 
A1IYL C19 H16 SING N N 49 
A1IYL C19 H17 SING N N 50 
A1IYL C19 H18 SING N N 51 
A1IYL C21 H19 SING N N 52 
A1IYL C22 H20 SING N N 53 
A1IYL C22 H21 SING N N 54 
A1IYL C23 H22 SING N N 55 
A1IYL C23 H23 SING N N 56 
A1IYL C18 H24 SING N N 57 
A1IYL C20 H25 SING N N 58 
A1IYL C20 H26 SING N N 59 
A1IYL C20 H27 SING N N 60 
A1IYL N4  H28 SING N N 61 
# 
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 
A1IYL InChI            InChI                1.06  "InChI=1S/C23H28N4O4/c1-14(2)11-19(23(31)26-17(13-28)12-16-8-10-25-21(16)29)27-22(30)18-7-3-5-15-6-4-9-24-20(15)18/h3-7,9,13-14,16-17,19H,8,10-12H2,1-2H3,(H,25,29)(H,26,31)(H,27,30)/t16-,17-,19-/m0/s1" 
A1IYL InChIKey         InChI                1.06  BECRDGNKPCGVAA-LNLFQRSKSA-N                                                                                                                                                                               
A1IYL SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)c1cccc2cccnc12)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O"                                                                                                                                       
A1IYL SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)c1cccc2cccnc12)C(=O)N[CH](C[CH]3CCNC3=O)C=O"                                                                                                                                            
A1IYL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)c2cccc3c2nccc3"                                                                                                                                      
A1IYL SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)c2cccc3c2nccc3"                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IYL 
_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}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]quinoline-8-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 
A1IYL "Create component" 2025-01-14 PDBE 
A1IYL "Modify PCM"       2025-01-14 PDBE 
A1IYL "Initial release"  2025-04-23 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IYL 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C21 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
