data_4AI
# 
_chem_comp.id                                    4AI 
_chem_comp.name                                  "(3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         PS372424 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-05 
_chem_comp.pdbx_modified_date                    2023-11-24 
_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                        588.740 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4AI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        8HNL 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
4AI C1  C1  C 0 1 N N N N N N 116.952 131.143 89.556 ? ? ? C1  4AI 1  
4AI C10 C2  C 0 1 N N N N N N 111.265 134.228 84.087 ? ? ? C10 4AI 2  
4AI C11 C3  C 0 1 N N N N N N 110.483 133.795 82.851 ? ? ? C11 4AI 3  
4AI C12 C4  C 0 1 N N N N N N 109.568 134.903 82.382 ? ? ? C12 4AI 4  
4AI C13 C5  C 0 1 N N N N N N 108.619 136.955 83.280 ? ? ? C13 4AI 5  
4AI C14 C6  C 0 1 N N N N N N 110.475 131.255 85.194 ? ? ? C14 4AI 6  
4AI C15 C7  C 0 1 N N S N N N 109.340 130.710 86.066 ? ? ? C15 4AI 7  
4AI C16 C8  C 0 1 N N N N N N 108.120 130.452 85.187 ? ? ? C16 4AI 8  
4AI C17 C9  C 0 1 Y N N N N N 107.545 131.749 84.706 ? ? ? C17 4AI 9  
4AI C18 C10 C 0 1 Y N N N N N 107.128 131.935 83.388 ? ? ? C18 4AI 10 
4AI C19 C11 C 0 1 Y N N N N N 106.608 133.144 82.985 ? ? ? C19 4AI 11 
4AI C2  C12 C 0 1 N N N N N N 116.975 132.531 90.160 ? ? ? C2  4AI 12 
4AI C20 C13 C 0 1 Y N N N N N 106.506 134.181 83.889 ? ? ? C20 4AI 13 
4AI C21 C14 C 0 1 Y N N N N N 106.926 134.010 85.195 ? ? ? C21 4AI 14 
4AI C22 C15 C 0 1 Y N N N N N 107.454 132.796 85.610 ? ? ? C22 4AI 15 
4AI C23 C16 C 0 1 N N N N N N 107.902 132.593 87.028 ? ? ? C23 4AI 16 
4AI C24 C17 C 0 1 N N N N N N 109.751 131.534 88.289 ? ? ? C24 4AI 17 
4AI C25 C18 C 0 1 N N N N N N 109.648 132.632 89.307 ? ? ? C25 4AI 18 
4AI C26 C19 C 0 1 N N N N N N 110.681 133.712 89.069 ? ? ? C26 4AI 19 
4AI C27 C20 C 0 1 N N N N N N 110.849 134.596 90.271 ? ? ? C27 4AI 20 
4AI C28 C21 C 0 1 Y N N N N N 111.345 135.987 90.074 ? ? ? C28 4AI 21 
4AI C29 C22 C 0 1 Y N N N N N 112.247 136.548 90.966 ? ? ? C29 4AI 22 
4AI C3  C23 C 0 1 N N N N N N 115.768 133.346 89.705 ? ? ? C3  4AI 23 
4AI C30 C24 C 0 1 Y N N N N N 112.707 137.838 90.775 ? ? ? C30 4AI 24 
4AI C31 C25 C 0 1 Y N N N N N 112.270 138.574 89.700 ? ? ? C31 4AI 25 
4AI C32 C26 C 0 1 Y N N N N N 111.375 138.030 88.811 ? ? ? C32 4AI 26 
4AI C33 C27 C 0 1 Y N N N N N 110.911 136.741 88.994 ? ? ? C33 4AI 27 
4AI C4  C28 C 0 1 N N N N N N 115.256 132.881 88.357 ? ? ? C4  4AI 28 
4AI C5  C29 C 0 1 N N N N N N 114.718 131.468 88.466 ? ? ? C5  4AI 29 
4AI C6  C30 C 0 1 N N N N N N 115.533 130.629 89.445 ? ? ? C6  4AI 30 
4AI C7  C31 C 0 1 N N N N N N 114.207 133.830 87.799 ? ? ? C7  4AI 31 
4AI C8  C32 C 0 1 N N N N N N 113.192 133.650 85.587 ? ? ? C8  4AI 32 
4AI C9  C33 C 0 1 N N S N N N 112.018 133.098 84.783 ? ? ? C9  4AI 33 
4AI N1  N1  N 0 1 N N N N N N 113.344 133.177 86.825 ? ? ? N1  4AI 34 
4AI N2  N2  N 0 1 N N N N N N 109.263 135.820 83.491 ? ? ? N2  4AI 35 
4AI N3  N3  N 0 1 N N N N N N 107.669 137.371 84.119 ? ? ? N3  4AI 36 
4AI N4  N4  N 0 1 N N N N N N 108.897 137.728 82.230 ? ? ? N4  4AI 37 
4AI N5  N5  N 0 1 N N N N N N 111.132 132.334 85.641 ? ? ? N5  4AI 38 
4AI N6  N6  N 0 1 N N N N N N 109.007 131.627 87.165 ? ? ? N6  4AI 39 
4AI O1  O1  O 0 1 N N N N N N 113.937 134.495 85.100 ? ? ? O1  4AI 40 
4AI O2  O2  O 0 1 N N N N N N 110.774 130.726 84.121 ? ? ? O2  4AI 41 
4AI O3  O3  O 0 1 N N N N N N 110.507 130.589 88.470 ? ? ? O3  4AI 42 
4AI O4  O4  O 0 1 N N N N N N 110.582 134.186 91.383 ? ? ? O4  4AI 43 
4AI H1  H1  H 0 1 N N N N N N 117.533 130.462 90.195 ? ? ? H1  4AI 44 
4AI H2  H2  H 0 1 N N N N N N 117.402 131.179 88.553 ? ? ? H2  4AI 45 
4AI H3  H3  H 0 1 N N N N N N 111.995 134.992 83.782 ? ? ? H3  4AI 46 
4AI H4  H4  H 0 1 N N N N N N 110.557 134.664 84.807 ? ? ? H4  4AI 47 
4AI H5  H5  H 0 1 N N N N N N 109.880 132.909 83.098 ? ? ? H5  4AI 48 
4AI H6  H6  H 0 1 N N N N N N 111.190 133.545 82.046 ? ? ? H6  4AI 49 
4AI H7  H7  H 0 1 N N N N N N 110.061 135.463 81.574 ? ? ? H7  4AI 50 
4AI H8  H8  H 0 1 N N N N N N 108.632 134.465 82.006 ? ? ? H8  4AI 51 
4AI H9  H9  H 0 1 N N N N N N 109.666 129.749 86.490 ? ? ? H9  4AI 52 
4AI H10 H10 H 0 1 N N N N N N 107.360 129.912 85.770 ? ? ? H10 4AI 53 
4AI H11 H11 H 0 1 N N N N N N 108.419 129.843 84.321 ? ? ? H11 4AI 54 
4AI H12 H12 H 0 1 N N N N N N 107.214 131.125 82.679 ? ? ? H12 4AI 55 
4AI H13 H13 H 0 1 N N N N N N 106.281 133.280 81.965 ? ? ? H13 4AI 56 
4AI H14 H14 H 0 1 N N N N N N 116.959 132.446 91.257 ? ? ? H14 4AI 57 
4AI H15 H15 H 0 1 N N N N N N 117.895 133.045 89.845 ? ? ? H15 4AI 58 
4AI H16 H16 H 0 1 N N N N N N 106.097 135.130 83.575 ? ? ? H16 4AI 59 
4AI H17 H17 H 0 1 N N N N N N 106.843 134.827 85.897 ? ? ? H17 4AI 60 
4AI H18 H18 H 0 1 N N N N N N 108.235 133.561 87.430 ? ? ? H18 4AI 61 
4AI H19 H19 H 0 1 N N N N N N 107.046 132.228 87.614 ? ? ? H19 4AI 62 
4AI H20 H20 H 0 1 N N N N N N 108.645 133.079 89.249 ? ? ? H20 4AI 63 
4AI H21 H21 H 0 1 N N N N N N 109.802 132.205 90.309 ? ? ? H21 4AI 64 
4AI H22 H22 H 0 1 N N N N N N 111.646 133.237 88.838 ? ? ? H22 4AI 65 
4AI H23 H23 H 0 1 N N N N N N 110.362 134.328 88.215 ? ? ? H23 4AI 66 
4AI H24 H24 H 0 1 N N N N N N 112.592 135.975 91.814 ? ? ? H24 4AI 67 
4AI H25 H25 H 0 1 N N N N N N 116.060 134.404 89.630 ? ? ? H25 4AI 68 
4AI H26 H26 H 0 1 N N N N N N 114.964 133.239 90.448 ? ? ? H26 4AI 69 
4AI H27 H27 H 0 1 N N N N N N 113.411 138.268 91.472 ? ? ? H27 4AI 70 
4AI H28 H28 H 0 1 N N N N N N 112.631 139.581 89.554 ? ? ? H28 4AI 71 
4AI H29 H29 H 0 1 N N N N N N 111.033 138.611 87.967 ? ? ? H29 4AI 72 
4AI H30 H30 H 0 1 N N N N N N 110.207 136.319 88.292 ? ? ? H30 4AI 73 
4AI H31 H31 H 0 1 N N N N N N 116.105 132.867 87.658 ? ? ? H31 4AI 74 
4AI H32 H32 H 0 1 N N N N N N 113.675 131.509 88.814 ? ? ? H32 4AI 75 
4AI H33 H33 H 0 1 N N N N N N 114.755 130.995 87.474 ? ? ? H33 4AI 76 
4AI H34 H34 H 0 1 N N N N N N 115.058 130.671 90.436 ? ? ? H34 4AI 77 
4AI H35 H35 H 0 1 N N N N N N 115.555 129.587 89.093 ? ? ? H35 4AI 78 
4AI H36 H36 H 0 1 N N N N N N 114.716 134.675 87.313 ? ? ? H36 4AI 79 
4AI H37 H37 H 0 1 N N N N N N 113.588 134.203 88.628 ? ? ? H37 4AI 80 
4AI H38 H38 H 0 1 N N N N N N 112.423 132.432 84.006 ? ? ? H38 4AI 81 
4AI H39 H39 H 0 1 N N N N N N 112.851 132.349 87.092 ? ? ? H39 4AI 82 
4AI H40 H40 H 0 1 N N N N N N 109.547 135.581 84.419 ? ? ? H40 4AI 83 
4AI H41 H41 H 0 1 N N N N N N 107.435 136.822 84.921 ? ? ? H41 4AI 84 
4AI H42 H42 H 0 1 N N N N N N 107.191 138.232 83.946 ? ? ? H42 4AI 85 
4AI H43 H43 H 0 1 N N N N N N 108.331 138.552 82.211 ? ? ? H43 4AI 86 
4AI H44 H44 H 0 1 N N N N N N 111.008 132.620 86.591 ? ? ? H44 4AI 87 
# 
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 
4AI N4  C13 DOUB N N 1  
4AI C12 C11 SING N N 2  
4AI C12 N2  SING N N 3  
4AI C11 C10 SING N N 4  
4AI C19 C18 DOUB Y N 5  
4AI C19 C20 SING Y N 6  
4AI C13 N2  SING N N 7  
4AI C13 N3  SING N N 8  
4AI C18 C17 SING Y N 9  
4AI C20 C21 DOUB Y N 10 
4AI C10 C9  SING N N 11 
4AI O2  C14 DOUB N N 12 
4AI C17 C16 SING N N 13 
4AI C17 C22 DOUB Y N 14 
4AI C9  C8  SING N N 15 
4AI C9  N5  SING N N 16 
4AI O1  C8  DOUB N N 17 
4AI C16 C15 SING N N 18 
4AI C14 N5  SING N N 19 
4AI C14 C15 SING N N 20 
4AI C21 C22 SING Y N 21 
4AI C8  N1  SING N N 22 
4AI C22 C23 SING N N 23 
4AI C15 N6  SING N N 24 
4AI N1  C7  SING N N 25 
4AI C23 N6  SING N N 26 
4AI N6  C24 SING N N 27 
4AI C7  C4  SING N N 28 
4AI C24 O3  DOUB N N 29 
4AI C24 C25 SING N N 30 
4AI C4  C5  SING N N 31 
4AI C4  C3  SING N N 32 
4AI C5  C6  SING N N 33 
4AI C32 C33 DOUB Y N 34 
4AI C32 C31 SING Y N 35 
4AI C33 C28 SING Y N 36 
4AI C26 C25 SING N N 37 
4AI C26 C27 SING N N 38 
4AI C6  C1  SING N N 39 
4AI C1  C2  SING N N 40 
4AI C31 C30 DOUB Y N 41 
4AI C3  C2  SING N N 42 
4AI C28 C27 SING N N 43 
4AI C28 C29 DOUB Y N 44 
4AI C27 O4  DOUB N N 45 
4AI C30 C29 SING Y N 46 
4AI C1  H1  SING N N 47 
4AI C1  H2  SING N N 48 
4AI C10 H3  SING N N 49 
4AI C10 H4  SING N N 50 
4AI C11 H5  SING N N 51 
4AI C11 H6  SING N N 52 
4AI C12 H7  SING N N 53 
4AI C12 H8  SING N N 54 
4AI C15 H9  SING N N 55 
4AI C16 H10 SING N N 56 
4AI C16 H11 SING N N 57 
4AI C18 H12 SING N N 58 
4AI C19 H13 SING N N 59 
4AI C2  H14 SING N N 60 
4AI C2  H15 SING N N 61 
4AI C20 H16 SING N N 62 
4AI C21 H17 SING N N 63 
4AI C23 H18 SING N N 64 
4AI C23 H19 SING N N 65 
4AI C25 H20 SING N N 66 
4AI C25 H21 SING N N 67 
4AI C26 H22 SING N N 68 
4AI C26 H23 SING N N 69 
4AI C29 H24 SING N N 70 
4AI C3  H25 SING N N 71 
4AI C3  H26 SING N N 72 
4AI C30 H27 SING N N 73 
4AI C31 H28 SING N N 74 
4AI C32 H29 SING N N 75 
4AI C33 H30 SING N N 76 
4AI C4  H31 SING N N 77 
4AI C5  H32 SING N N 78 
4AI C5  H33 SING N N 79 
4AI C6  H34 SING N N 80 
4AI C6  H35 SING N N 81 
4AI C7  H36 SING N N 82 
4AI C7  H37 SING N N 83 
4AI C9  H38 SING N N 84 
4AI N1  H39 SING N N 85 
4AI N2  H40 SING N N 86 
4AI N3  H41 SING N N 87 
4AI N3  H42 SING N N 88 
4AI N4  H43 SING N N 89 
4AI N5  H44 SING N N 90 
# 
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 
4AI InChI            InChI                1.06  "InChI=1S/C33H44N6O4/c34-33(35)36-19-9-16-27(31(42)37-21-23-10-3-1-4-11-23)38-32(43)28-20-25-14-7-8-15-26(25)22-39(28)30(41)18-17-29(40)24-12-5-2-6-13-24/h2,5-8,12-15,23,27-28H,1,3-4,9-11,16-22H2,(H,37,42)(H,38,43)(H4,34,35,36)/t27-,28-/m0/s1" 
4AI InChIKey         InChI                1.06  KEDBAZLDJVHMAV-NSOVKSMOSA-N                                                                                                                                                                                                                         
4AI SMILES_CANONICAL CACTVS               3.385 "NC(=N)NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c3ccccc3)C(=O)NCC4CCCCC4"                                                                                                                                                                     
4AI SMILES           CACTVS               3.385 "NC(=N)NCCC[CH](NC(=O)[CH]1Cc2ccccc2CN1C(=O)CCC(=O)c3ccccc3)C(=O)NCC4CCCCC4"                                                                                                                                                                        
4AI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/N)\NCCC[C@@H](C(=O)NCC1CCCCC1)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c4ccccc4"                                                                                                                                                              
4AI SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(=O)CCC(=O)N2Cc3ccccc3CC2C(=O)NC(CCCNC(=N)N)C(=O)NCC4CCCCC4"                                                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           4AI 
_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        "(3~{S})-~{N}-[(2~{S})-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1~{H}-isoquinoline-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 
4AI "Create component" 2023-01-05 PDBC 
4AI "Initial release"  2023-11-29 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      4AI 
_pdbx_chem_comp_synonyms.name         PS372424 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
