data_A1D9K
# 
_chem_comp.id                                    A1D9K 
_chem_comp.name                                  "~{N}-[(2~{S})-3-[1-[4-(4-cyanophenyl)phenyl]-1,2,3-triazol-4-yl]-1-[(3-oxidanylcyclobutyl)amino]-1-oxidanylidene-propan-2-yl]-1-phenyl-cyclopropane-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H30 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-02 
_chem_comp.pdbx_modified_date                    2024-09-20 
_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                        546.619 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D9K 
_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        9IKN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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 
A1D9K C1  C1  C 0 1 N N N N N N 10.366 -58.824 -18.583 -4.331 -1.089 0.496  C1  A1D9K 1  
A1D9K O1  O1  O 0 1 N N N N N N 10.857 -58.681 -19.697 -4.918 -0.126 0.940  O1  A1D9K 2  
A1D9K N1  N1  N 0 1 N N N N N N 11.011 -59.374 -17.516 -4.907 -2.307 0.536  N1  A1D9K 3  
A1D9K C2  C2  C 0 1 N N N N N N 12.290 -60.001 -17.528 -6.240 -2.467 1.122  C2  A1D9K 4  
A1D9K C3  C3  C 0 1 N N N N N N 12.536 -61.365 -16.855 -6.515 -3.885 1.651  C3  A1D9K 5  
A1D9K C4  C4  C 0 1 N N N N N N 13.842 -60.783 -16.273 -7.034 -4.224 0.243  C4  A1D9K 6  
A1D9K O2  O2  O 0 1 N N N N N N 14.246 -61.132 -14.942 -6.018 -4.698 -0.643 O2  A1D9K 7  
A1D9K C5  C5  C 0 1 N N N N N N 13.305 -59.363 -16.554 -7.343 -2.727 0.082  C5  A1D9K 8  
A1D9K C6  C6  C 0 1 N N S N N N 9.082  -58.159 -18.134 -2.960 -0.925 -0.107 C6  A1D9K 9  
A1D9K C7  C7  C 0 1 N N N N N N 8.056  -58.927 -17.352 -1.956 -1.783 0.665  C7  A1D9K 10 
A1D9K C8  C8  C 0 1 Y N N N N N 6.693  -58.353 -17.170 -0.611 -1.715 -0.010 C8  A1D9K 11 
A1D9K N2  N2  N 0 1 Y N N N N N 6.142  -58.225 -15.969 -0.344 -1.996 -1.291 N2  A1D9K 12 
A1D9K N3  N3  N 0 1 Y N N N N N 4.892  -57.850 -16.095 0.912  -1.825 -1.505 N3  A1D9K 13 
A1D9K C9  C9  C 0 1 Y N N N N N 5.778  -58.058 -18.115 0.563  -1.351 0.557  C9  A1D9K 14 
A1D9K N4  N4  N 0 1 Y N N N N N 4.709  -57.675 -17.421 1.500  -1.441 -0.426 N4  A1D9K 15 
A1D9K C10 C10 C 0 1 Y N N N N N 3.431  -57.335 -17.913 2.866  -1.160 -0.289 C10 A1D9K 16 
A1D9K C11 C11 C 0 1 Y N N N N N 3.196  -57.422 -19.278 3.714  -1.288 -1.382 C11 A1D9K 17 
A1D9K C12 C12 C 0 1 Y N N N N N 1.947  -57.190 -19.764 5.058  -1.012 -1.249 C12 A1D9K 18 
A1D9K C13 C13 C 0 1 Y N N N N N 2.403  -57.105 -17.007 3.369  -0.747 0.939  C13 A1D9K 19 
A1D9K C14 C14 C 0 1 Y N N N N N 1.146  -56.886 -17.518 4.712  -0.470 1.077  C14 A1D9K 20 
A1D9K C15 C15 C 0 1 Y N N N N N 0.892  -56.893 -18.897 5.566  -0.604 -0.017 C15 A1D9K 21 
A1D9K C16 C16 C 0 1 Y N N N N N -0.504 -56.693 -19.318 7.011  -0.306 0.129  C16 A1D9K 22 
A1D9K C17 C17 C 0 1 Y N N N N N -0.953 -57.453 -20.447 7.518  0.102  1.363  C17 A1D9K 23 
A1D9K C18 C18 C 0 1 Y N N N N N -2.284 -57.337 -20.838 8.859  0.378  1.500  C18 A1D9K 24 
A1D9K C19 C19 C 0 1 Y N N N N N -1.404 -55.851 -18.626 7.864  -0.441 -0.967 C19 A1D9K 25 
A1D9K C20 C20 C 0 1 Y N N N N N -2.734 -55.756 -19.021 9.206  -0.165 -0.833 C20 A1D9K 26 
A1D9K C21 C21 C 0 1 Y N N N N N -3.125 -56.524 -20.115 9.714  0.249  0.401  C21 A1D9K 27 
A1D9K C22 C22 C 0 1 N N N N N N -4.465 -56.447 -20.549 11.110 0.536  0.542  C22 A1D9K 28 
A1D9K N5  N5  N 0 1 N N N N N N -5.519 -56.323 -20.844 12.217 0.764  0.654  N5  A1D9K 29 
A1D9K N6  N6  N 0 1 N N N N N N 8.653  -57.024 -18.861 -2.559 0.482  -0.031 N6  A1D9K 30 
A1D9K C23 C23 C 0 1 N N N N N N 9.354  -55.975 -18.426 -2.943 1.345  -0.992 C23 A1D9K 31 
A1D9K C24 C24 C 0 1 N N N N N N 9.068  -54.579 -18.978 -2.572 2.803  -0.888 C24 A1D9K 32 
A1D9K C25 C25 C 0 1 N N N N N N 9.036  -53.487 -17.951 -1.090 3.144  -0.721 C25 A1D9K 33 
A1D9K C26 C26 C 0 1 N N N N N N 10.180 -53.558 -18.878 -1.793 3.418  -2.053 C26 A1D9K 34 
A1D9K C27 C27 C 0 1 Y N N N N N 8.031  -54.553 -20.083 -3.573 3.679  -0.180 C27 A1D9K 35 
A1D9K C28 C28 C 0 1 Y N N N N N 6.660  -54.539 -19.822 -4.871 3.763  -0.646 C28 A1D9K 36 
A1D9K C29 C29 C 0 1 Y N N N N N 5.726  -54.613 -20.872 -5.789 4.567  0.004  C29 A1D9K 37 
A1D9K C30 C30 C 0 1 Y N N N N N 6.198  -54.683 -22.167 -5.408 5.287  1.121  C30 A1D9K 38 
A1D9K C31 C31 C 0 1 Y N N N N N 7.573  -54.710 -22.464 -4.109 5.202  1.588  C31 A1D9K 39 
A1D9K C32 C32 C 0 1 Y N N N N N 8.503  -54.623 -21.391 -3.193 4.395  0.940  C32 A1D9K 40 
A1D9K O3  O3  O 0 1 N N N N N N 10.239 -56.137 -17.520 -3.588 0.950  -1.940 O3  A1D9K 41 
A1D9K H1  H1  H 0 1 N N N N N N 10.539 -59.333 -16.636 -4.440 -3.077 0.177  H1  A1D9K 42 
A1D9K H2  H2  H 0 1 N N N N N N 12.715 -60.012 -18.542 -6.487 -1.680 1.835  H2  A1D9K 43 
A1D9K H4  H3  H 0 1 N N N N N N 11.785 -61.644 -16.101 -5.612 -4.431 1.926  H4  A1D9K 44 
A1D9K H3  H4  H 0 1 N N N N N N 12.681 -62.200 -17.556 -7.285 -3.923 2.421  H3  A1D9K 45 
A1D9K H5  H5  H 0 1 N N N N N N 14.660 -60.991 -16.979 -7.922 -4.857 0.246  H5  A1D9K 46 
A1D9K H6  H6  H 0 1 N N N N N N 15.064 -60.696 -14.734 -6.339 -4.913 -1.530 H6  A1D9K 47 
A1D9K H7  H7  H 0 1 N N N N N N 14.030 -58.686 -17.028 -8.340 -2.447 0.424  H7  A1D9K 48 
A1D9K H8  H8  H 0 1 N N N N N N 12.853 -58.865 -15.684 -7.110 -2.337 -0.909 H8  A1D9K 49 
A1D9K H9  H9  H 0 1 N N N N N N 9.513  -57.617 -17.280 -2.981 -1.241 -1.150 H9  A1D9K 50 
A1D9K H10 H10 H 0 1 N N N N N N 7.930  -59.897 -17.855 -1.869 -1.411 1.686  H10 A1D9K 51 
A1D9K H11 H11 H 0 1 N N N N N N 8.473  -59.087 -16.347 -2.301 -2.817 0.684  H11 A1D9K 52 
A1D9K H12 H12 H 0 1 N N N N N N 5.887  -58.119 -19.188 0.723  -1.053 1.582  H12 A1D9K 53 
A1D9K H13 H13 H 0 1 N N N N N N 4.002  -57.673 -19.952 3.319  -1.605 -2.336 H13 A1D9K 54 
A1D9K H14 H14 H 0 1 N N N N N N 1.769  -57.236 -20.828 5.716  -1.113 -2.099 H14 A1D9K 55 
A1D9K H15 H15 H 0 1 N N N N N N 2.585  -57.099 -15.942 2.707  -0.644 1.786  H15 A1D9K 56 
A1D9K H16 H16 H 0 1 N N N N N N 0.329  -56.703 -16.836 5.102  -0.150 2.032  H16 A1D9K 57 
A1D9K H17 H17 H 0 1 N N N N N N -0.274 -58.101 -20.982 6.857  0.202  2.211  H17 A1D9K 58 
A1D9K H18 H18 H 0 1 N N N N N N -2.651 -57.878 -21.698 9.251  0.695  2.455  H18 A1D9K 59 
A1D9K H19 H19 H 0 1 N N N N N N -1.055 -55.275 -17.781 7.472  -0.761 -1.921 H19 A1D9K 60 
A1D9K H20 H20 H 0 1 N N N N N N -3.432 -55.115 -18.503 9.866  -0.270 -1.681 H20 A1D9K 61 
A1D9K H21 H21 H 0 1 N N N N N N 7.951  -57.010 -19.573 -2.016 0.793  0.711  H21 A1D9K 62 
A1D9K H23 H22 H 0 1 N N N N N N 8.306  -52.669 -18.045 -0.839 4.003  -0.099 H23 A1D9K 63 
A1D9K H22 H23 H 0 1 N N N N N N 9.178  -53.732 -16.888 -0.384 2.315  -0.687 H22 A1D9K 64 
A1D9K H24 H24 H 0 1 N N N N N N 11.170 -53.859 -18.506 -1.549 2.768  -2.894 H24 A1D9K 65 
A1D9K H25 H25 H 0 1 N N N N N N 10.299 -52.797 -19.663 -2.004 4.457  -2.306 H25 A1D9K 66 
A1D9K H26 H26 H 0 1 N N N N N N 6.312  -54.471 -18.802 -5.169 3.201  -1.519 H26 A1D9K 67 
A1D9K H27 H27 H 0 1 N N N N N N 4.665  -54.615 -20.669 -6.803 4.633  -0.361 H27 A1D9K 68 
A1D9K H28 H28 H 0 1 N N N N N N 5.488  -54.718 -22.980 -6.124 5.916  1.628  H28 A1D9K 69 
A1D9K H29 H29 H 0 1 N N N N N N 7.915  -54.795 -23.485 -3.812 5.765  2.460  H29 A1D9K 70 
A1D9K H30 H30 H 0 1 N N N N N N 9.565  -54.611 -21.589 -2.180 4.326  1.308  H30 A1D9K 71 
# 
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 
A1D9K O1  C1  DOUB N N 1  
A1D9K C1  N1  SING N N 2  
A1D9K C1  C6  SING N N 3  
A1D9K N1  C2  SING N N 4  
A1D9K C2  C3  SING N N 5  
A1D9K C2  C5  SING N N 6  
A1D9K C3  C4  SING N N 7  
A1D9K C4  O2  SING N N 8  
A1D9K C4  C5  SING N N 9  
A1D9K C6  C7  SING N N 10 
A1D9K C6  N6  SING N N 11 
A1D9K C7  C8  SING N N 12 
A1D9K C8  N2  SING Y N 13 
A1D9K C8  C9  DOUB Y N 14 
A1D9K N2  N3  DOUB Y N 15 
A1D9K N3  N4  SING Y N 16 
A1D9K C9  N4  SING Y N 17 
A1D9K N4  C10 SING N N 18 
A1D9K C10 C11 DOUB Y N 19 
A1D9K C10 C13 SING Y N 20 
A1D9K C11 C12 SING Y N 21 
A1D9K C12 C15 DOUB Y N 22 
A1D9K C13 C14 DOUB Y N 23 
A1D9K C14 C15 SING Y N 24 
A1D9K C15 C16 SING N N 25 
A1D9K C16 C17 DOUB Y N 26 
A1D9K C16 C19 SING Y N 27 
A1D9K C17 C18 SING Y N 28 
A1D9K C18 C21 DOUB Y N 29 
A1D9K C19 C20 DOUB Y N 30 
A1D9K C20 C21 SING Y N 31 
A1D9K C21 C22 SING N N 32 
A1D9K C22 N5  TRIP N N 33 
A1D9K N6  C23 SING N N 34 
A1D9K C23 C24 SING N N 35 
A1D9K C23 O3  DOUB N N 36 
A1D9K C24 C25 SING N N 37 
A1D9K C24 C26 SING N N 38 
A1D9K C24 C27 SING N N 39 
A1D9K C25 C26 SING N N 40 
A1D9K C27 C28 DOUB Y N 41 
A1D9K C27 C32 SING Y N 42 
A1D9K C28 C29 SING Y N 43 
A1D9K C29 C30 DOUB Y N 44 
A1D9K C30 C31 SING Y N 45 
A1D9K C31 C32 DOUB Y N 46 
A1D9K N1  H1  SING N N 47 
A1D9K C2  H2  SING N N 48 
A1D9K C3  H4  SING N N 49 
A1D9K C3  H3  SING N N 50 
A1D9K C4  H5  SING N N 51 
A1D9K O2  H6  SING N N 52 
A1D9K C5  H7  SING N N 53 
A1D9K C5  H8  SING N N 54 
A1D9K C6  H9  SING N N 55 
A1D9K C7  H10 SING N N 56 
A1D9K C7  H11 SING N N 57 
A1D9K C9  H12 SING N N 58 
A1D9K C11 H13 SING N N 59 
A1D9K C12 H14 SING N N 60 
A1D9K C13 H15 SING N N 61 
A1D9K C14 H16 SING N N 62 
A1D9K C17 H17 SING N N 63 
A1D9K C18 H18 SING N N 64 
A1D9K C19 H19 SING N N 65 
A1D9K C20 H20 SING N N 66 
A1D9K N6  H21 SING N N 67 
A1D9K C25 H23 SING N N 68 
A1D9K C25 H22 SING N N 69 
A1D9K C26 H24 SING N N 70 
A1D9K C26 H25 SING N N 71 
A1D9K C28 H26 SING N N 72 
A1D9K C29 H27 SING N N 73 
A1D9K C30 H28 SING N N 74 
A1D9K C31 H29 SING N N 75 
A1D9K C32 H30 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 
A1D9K InChI            InChI                1.06  "InChI=1S/C32H30N6O3/c33-19-21-6-8-22(9-7-21)23-10-12-27(13-11-23)38-20-26(36-37-38)18-29(30(40)34-25-16-28(39)17-25)35-31(41)32(14-15-32)24-4-2-1-3-5-24/h1-13,20,25,28-29,39H,14-18H2,(H,34,40)(H,35,41)/t25-,28+,29-/m0/s1" 
A1D9K InChIKey         InChI                1.06  LVSHHZHUWFBHGX-OYFGVDPJSA-N                                                                                                                                                                                                    
A1D9K SMILES_CANONICAL CACTVS               3.385 "O[C@H]1C[C@H](C1)NC(=O)[C@H](Cc2cn(nn2)c3ccc(cc3)c4ccc(cc4)C#N)NC(=O)C5(CC5)c6ccccc6"                                                                                                                                         
A1D9K SMILES           CACTVS               3.385 "O[CH]1C[CH](C1)NC(=O)[CH](Cc2cn(nn2)c3ccc(cc3)c4ccc(cc4)C#N)NC(=O)C5(CC5)c6ccccc6"                                                                                                                                            
A1D9K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2(CC2)C(=O)N[C@@H](Cc3cn(nn3)c4ccc(cc4)c5ccc(cc5)C#N)C(=O)NC6CC(C6)O"                                                                                                                                              
A1D9K SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2(CC2)C(=O)NC(Cc3cn(nn3)c4ccc(cc4)c5ccc(cc5)C#N)C(=O)NC6CC(C6)O"                                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1D9K 
_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})-3-[1-[4-(4-cyanophenyl)phenyl]-1,2,3-triazol-4-yl]-1-[(3-oxidanylcyclobutyl)amino]-1-oxidanylidene-propan-2-yl]-1-phenyl-cyclopropane-1-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 
A1D9K "Create component" 2024-07-02 PDBC 
A1D9K "Initial release"  2024-09-25 RCSB 
# 
