data_A1IU9
# 
_chem_comp.id                                    A1IU9 
_chem_comp.name                                  "((S)-2-(6-(6-methoxypyridin-3-yl)-1-oxoisoindolin-2-yl)-3-phenylpropanoyl)-L-glutamine" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H28 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2~{S})-5-azanyl-2-[[(2~{S})-2-[5-(6-methoxypyridin-3-yl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-3-phenyl-propanoyl]amino]-5-oxidanylidene-pentanoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-26 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        516.545 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IU9 
_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        9HIN 
_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 
A1IU9 C1  C1  C 0 1 N N N N N N -28.765 -25.535 -6.826 9.191  2.698  1.535  C1  A1IU9 1  
A1IU9 C3  C2  C 0 1 Y N N N N N -27.529 -26.070 -4.887 7.909  1.423  -0.007 C3  A1IU9 2  
A1IU9 C4  C3  C 0 1 Y N N N N N -27.508 -26.131 -3.534 7.782  0.661  -1.162 C4  A1IU9 3  
A1IU9 C5  C4  C 0 1 Y N N N N N -26.449 -26.789 -2.949 6.543  0.156  -1.505 C5  A1IU9 4  
A1IU9 C6  C5  C 0 1 Y N N N N N -25.443 -27.351 -3.715 5.457  0.435  -0.668 C6  A1IU9 5  
A1IU9 C7  C6  C 0 1 Y N N N N N -24.302 -28.051 -3.070 4.105  -0.085 -0.992 C7  A1IU9 6  
A1IU9 C8  C7  C 0 1 Y N N N N N -23.061 -28.220 -3.704 3.912  -0.861 -2.134 C8  A1IU9 7  
A1IU9 C9  C8  C 0 1 Y N N N N N -22.042 -28.944 -3.106 2.654  -1.347 -2.437 C9  A1IU9 8  
A1IU9 C10 C9  C 0 1 Y N N N N N -22.246 -29.495 -1.852 1.587  -1.065 -1.613 C10 A1IU9 9  
A1IU9 C11 C10 C 0 1 N N N N N N -21.322 -30.262 -0.949 0.124  -1.432 -1.658 C11 A1IU9 10 
A1IU9 C13 C11 C 0 1 N N S N N N -21.740 -31.165 1.446  -1.905 -0.906 -0.107 C13 A1IU9 11 
A1IU9 C14 C12 C 0 1 N N N N N N -21.087 -32.522 1.149  -2.033 -1.566 1.267  C14 A1IU9 12 
A1IU9 C15 C13 C 0 1 Y N N N N N -22.000 -33.449 0.384  -1.550 -2.992 1.186  C15 A1IU9 13 
A1IU9 C16 C14 C 0 1 Y N N N N N -23.246 -33.788 0.889  -0.221 -3.286 1.424  C16 A1IU9 14 
A1IU9 C17 C15 C 0 1 Y N N N N N -24.104 -34.615 0.170  0.221  -4.594 1.350  C17 A1IU9 15 
A1IU9 C18 C16 C 0 1 Y N N N N N -23.723 -35.098 -1.054 -0.666 -5.607 1.037  C18 A1IU9 16 
A1IU9 C19 C17 C 0 1 Y N N N N N -22.485 -34.761 -1.569 -1.995 -5.312 0.799  C19 A1IU9 17 
A1IU9 C20 C18 C 0 1 Y N N N N N -21.627 -33.943 -0.847 -2.439 -4.006 0.880  C20 A1IU9 18 
A1IU9 O2  O1  O 0 1 N N N N N N -28.639 -25.490 -5.427 9.123  1.922  0.336  O2  A1IU9 19 
A1IU9 N12 N1  N 0 1 N N N N N N -22.161 -30.484 0.225  -0.491 -0.817 -0.477 N12 A1IU9 20 
A1IU9 C21 C19 C 0 1 N N N N N N -20.815 -30.256 2.234  -2.500 0.477  -0.057 C21 A1IU9 21 
A1IU9 O22 O2  O 0 1 N N N N N N -19.779 -29.825 1.745  -1.810 1.443  -0.306 O22 A1IU9 22 
A1IU9 N23 N2  N 0 1 N N N N N N -21.207 -30.018 3.493  -3.799 0.641  0.264  N23 A1IU9 23 
A1IU9 C24 C20 C 0 1 N N S N N N -20.523 -29.108 4.403  -4.377 1.987  0.313  C24 A1IU9 24 
A1IU9 C25 C21 C 0 1 N N N N N N -21.140 -29.260 5.790  -5.886 1.902  0.075  C25 A1IU9 25 
A1IU9 C26 C22 C 0 1 N N N N N N -20.782 -28.095 6.709  -6.151 1.399  -1.345 C26 A1IU9 26 
A1IU9 C27 C23 C 0 1 N N N N N N -21.878 -27.051 6.681  -7.638 1.315  -1.579 C27 A1IU9 27 
A1IU9 N28 N3  N 0 1 N N N N N N -21.725 -26.058 5.819  -8.110 0.894  -2.769 N28 A1IU9 28 
A1IU9 O29 O3  O 0 1 N N N N N N -22.900 -27.188 7.368  -8.409 1.628  -0.697 O29 A1IU9 29 
A1IU9 C30 C24 C 0 1 N N N N N N -19.007 -29.389 4.540  -4.115 2.597  1.666  C30 A1IU9 30 
A1IU9 O31 O4  O 0 1 N N N N N N -18.634 -30.585 4.615  -4.556 3.835  1.940  O31 A1IU9 31 
A1IU9 O32 O5  O 0 1 N N N N N N -18.240 -28.378 4.541  -3.507 1.973  2.503  O32 A1IU9 32 
A1IU9 C33 C25 C 0 1 N N N N N N -23.410 -29.967 0.100  0.458  -0.157 0.210  C33 A1IU9 33 
A1IU9 O34 O6  O 0 1 N N N N N N -24.273 -30.053 0.918  0.267  0.458  1.241  O34 A1IU9 34 
A1IU9 C35 C26 C 0 1 Y N N N N N -23.468 -29.330 -1.222 1.763  -0.288 -0.465 C35 A1IU9 35 
A1IU9 C36 C27 C 0 1 Y N N N N N -24.494 -28.609 -1.803 3.033  0.199  -0.153 C36 A1IU9 36 
A1IU9 C37 C28 C 0 1 Y N N N N N -25.577 -27.230 -5.094 5.662  1.206  0.472  C37 A1IU9 37 
A1IU9 N38 N4  N 0 1 Y N N N N N -26.596 -26.588 -5.681 6.860  1.673  0.761  N38 A1IU9 38 
A1IU9 H1  H1  H 0 1 N N N N N N -29.697 -25.035 -7.127 8.533  3.562  1.445  H1  A1IU9 39 
A1IU9 H2  H2  H 0 1 N N N N N N -27.909 -25.022 -7.288 8.876  2.087  2.381  H2  A1IU9 40 
A1IU9 H3  H3  H 0 1 N N N N N N -28.787 -26.583 -7.158 10.215 3.035  1.691  H3  A1IU9 41 
A1IU9 H4  H4  H 0 1 N N N N N N -28.289 -25.682 -2.939 8.643  0.467  -1.785 H4  A1IU9 42 
A1IU9 H5  H5  H 0 1 N N N N N N -26.403 -26.868 -1.873 6.415  -0.439 -2.397 H5  A1IU9 43 
A1IU9 H6  H6  H 0 1 N N N N N N -22.897 -27.778 -4.676 4.746  -1.084 -2.783 H6  A1IU9 44 
A1IU9 H7  H7  H 0 1 N N N N N N -21.098 -29.077 -3.613 2.506  -1.947 -3.323 H7  A1IU9 45 
A1IU9 H8  H8  H 0 1 N N N N N N -21.015 -31.214 -1.407 -0.332 -1.038 -2.566 H8  A1IU9 46 
A1IU9 H9  H9  H 0 1 N N N N N N -20.429 -29.672 -0.696 0.009  -2.515 -1.620 H9  A1IU9 47 
A1IU9 H10 H10 H 0 1 N N N N N N -22.630 -31.354 2.064  -2.437 -1.504 -0.848 H10 A1IU9 48 
A1IU9 H11 H11 H 0 1 N N N N N N -20.818 -33.000 2.102  -1.428 -1.019 1.990  H11 A1IU9 49 
A1IU9 H12 H12 H 0 1 N N N N N N -20.177 -32.353 0.554  -3.076 -1.553 1.581  H12 A1IU9 50 
A1IU9 H13 H13 H 0 1 N N N N N N -23.554 -33.406 1.851  0.472  -2.495 1.668  H13 A1IU9 51 
A1IU9 H14 H14 H 0 1 N N N N N N -25.070 -34.876 0.577  1.260  -4.824 1.535  H14 A1IU9 52 
A1IU9 H15 H15 H 0 1 N N N N N N -24.387 -35.739 -1.614 -0.320 -6.628 0.978  H15 A1IU9 53 
A1IU9 H16 H16 H 0 1 N N N N N N -22.184 -35.136 -2.536 -2.688 -6.104 0.554  H16 A1IU9 54 
A1IU9 H17 H17 H 0 1 N N N N N N -20.659 -33.692 -1.254 -3.477 -3.776 0.694  H17 A1IU9 55 
A1IU9 H18 H18 H 0 1 N N N N N N -22.019 -30.494 3.829  -4.351 -0.131 0.463  H18 A1IU9 56 
A1IU9 H19 H19 H 0 1 N N N N N N -20.659 -28.070 4.064  -3.922 2.606  -0.460 H19 A1IU9 57 
A1IU9 H20 H20 H 0 1 N N N N N N -22.234 -29.308 5.688  -6.329 1.212  0.794  H20 A1IU9 58 
A1IU9 H21 H21 H 0 1 N N N N N N -20.773 -30.193 6.241  -6.329 2.890  0.199  H21 A1IU9 59 
A1IU9 H22 H22 H 0 1 N N N N N N -20.661 -28.467 7.737  -5.709 2.089  -2.063 H22 A1IU9 60 
A1IU9 H23 H23 H 0 1 N N N N N N -19.839 -27.641 6.370  -5.708 0.411  -1.469 H23 A1IU9 61 
A1IU9 H24 H24 H 0 1 N N N N N N -22.451 -25.381 5.702  -7.493 0.644  -3.475 H24 A1IU9 62 
A1IU9 H25 H25 H 0 1 N N N N N N -20.883 -25.985 5.284  -9.067 0.840  -2.920 H25 A1IU9 63 
A1IU9 H26 H26 H 0 1 N N N N N N -17.686 -30.619 4.673  -4.364 4.184  2.821  H26 A1IU9 64 
A1IU9 H27 H27 H 0 1 N N N N N N -25.432 -28.478 -1.285 3.181  0.796  0.734  H27 A1IU9 65 
A1IU9 H28 H28 H 0 1 N N N N N N -24.821 -27.676 -5.724 4.831  1.427  1.125  H28 A1IU9 66 
# 
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 
A1IU9 C1  O2  SING N N 1  
A1IU9 N38 C37 DOUB Y N 2  
A1IU9 N38 C3  SING Y N 3  
A1IU9 O2  C3  SING N N 4  
A1IU9 C37 C6  SING Y N 5  
A1IU9 C3  C4  DOUB Y N 6  
A1IU9 C6  C7  SING N N 7  
A1IU9 C6  C5  DOUB Y N 8  
A1IU9 C8  C9  DOUB Y N 9  
A1IU9 C8  C7  SING Y N 10 
A1IU9 C4  C5  SING Y N 11 
A1IU9 C9  C10 SING Y N 12 
A1IU9 C7  C36 DOUB Y N 13 
A1IU9 C10 C35 DOUB Y N 14 
A1IU9 C10 C11 SING N N 15 
A1IU9 C36 C35 SING Y N 16 
A1IU9 C19 C18 DOUB Y N 17 
A1IU9 C19 C20 SING Y N 18 
A1IU9 C35 C33 SING N N 19 
A1IU9 C18 C17 SING Y N 20 
A1IU9 C11 N12 SING N N 21 
A1IU9 C20 C15 DOUB Y N 22 
A1IU9 C33 N12 SING N N 23 
A1IU9 C33 O34 DOUB N N 24 
A1IU9 C17 C16 DOUB Y N 25 
A1IU9 N12 C13 SING N N 26 
A1IU9 C15 C16 SING Y N 27 
A1IU9 C15 C14 SING N N 28 
A1IU9 C14 C13 SING N N 29 
A1IU9 C13 C21 SING N N 30 
A1IU9 O22 C21 DOUB N N 31 
A1IU9 C21 N23 SING N N 32 
A1IU9 N23 C24 SING N N 33 
A1IU9 C24 C30 SING N N 34 
A1IU9 C24 C25 SING N N 35 
A1IU9 C30 O32 DOUB N N 36 
A1IU9 C30 O31 SING N N 37 
A1IU9 C25 C26 SING N N 38 
A1IU9 N28 C27 SING N N 39 
A1IU9 C27 C26 SING N N 40 
A1IU9 C27 O29 DOUB N N 41 
A1IU9 C1  H1  SING N N 42 
A1IU9 C1  H2  SING N N 43 
A1IU9 C1  H3  SING N N 44 
A1IU9 C4  H4  SING N N 45 
A1IU9 C5  H5  SING N N 46 
A1IU9 C8  H6  SING N N 47 
A1IU9 C9  H7  SING N N 48 
A1IU9 C11 H8  SING N N 49 
A1IU9 C11 H9  SING N N 50 
A1IU9 C13 H10 SING N N 51 
A1IU9 C14 H11 SING N N 52 
A1IU9 C14 H12 SING N N 53 
A1IU9 C16 H13 SING N N 54 
A1IU9 C17 H14 SING N N 55 
A1IU9 C18 H15 SING N N 56 
A1IU9 C19 H16 SING N N 57 
A1IU9 C20 H17 SING N N 58 
A1IU9 N23 H18 SING N N 59 
A1IU9 C24 H19 SING N N 60 
A1IU9 C25 H20 SING N N 61 
A1IU9 C25 H21 SING N N 62 
A1IU9 C26 H22 SING N N 63 
A1IU9 C26 H23 SING N N 64 
A1IU9 N28 H24 SING N N 65 
A1IU9 N28 H25 SING N N 66 
A1IU9 O31 H26 SING N N 67 
A1IU9 C36 H27 SING N N 68 
A1IU9 C37 H28 SING N N 69 
# 
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 
A1IU9 InChI            InChI                1.06  "InChI=1S/C28H28N4O6/c1-38-25-12-9-19(15-30-25)18-7-8-20-16-32(27(35)21(20)14-18)23(13-17-5-3-2-4-6-17)26(34)31-22(28(36)37)10-11-24(29)33/h2-9,12,14-15,22-23H,10-11,13,16H2,1H3,(H2,29,33)(H,31,34)(H,36,37)/t22-,23-/m0/s1" 
A1IU9 InChIKey         InChI                1.06  CGCOMGPOOJVYAL-GOTSBHOMSA-N                                                                                                                                                                                                    
A1IU9 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cn1)c2ccc3CN([C@@H](Cc4ccccc4)C(=O)N[C@@H](CCC(N)=O)C(O)=O)C(=O)c3c2"                                                                                                                                                 
A1IU9 SMILES           CACTVS               3.385 "COc1ccc(cn1)c2ccc3CN([CH](Cc4ccccc4)C(=O)N[CH](CCC(N)=O)C(O)=O)C(=O)c3c2"                                                                                                                                                     
A1IU9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cn1)c2ccc3c(c2)C(=O)N(C3)[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCC(=O)N)C(=O)O"                                                                                                                                               
A1IU9 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cn1)c2ccc3c(c2)C(=O)N(C3)C(Cc4ccccc4)C(=O)NC(CCC(=O)N)C(=O)O"                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1IU9 
_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})-5-azanyl-2-[[(2~{S})-2-[5-(6-methoxypyridin-3-yl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-3-phenyl-propanoyl]amino]-5-oxidanylidene-pentanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IU9 "Create component" 2024-11-26 PDBE 
A1IU9 "Initial release"  2025-01-15 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IU9 
_pdbx_chem_comp_synonyms.name         "(2~{S})-5-azanyl-2-[[(2~{S})-2-[5-(6-methoxypyridin-3-yl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-3-phenyl-propanoyl]amino]-5-oxidanylidene-pentanoic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
