data_A1L6N
# 
_chem_comp.id                                    A1L6N 
_chem_comp.name                                  "~{N}-[(2~{S})-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]-1~{H}-indole-2-carboxamide" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H26 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-04 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        446.498 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L6N 
_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        7DNC 
_chem_comp.pdbx_subcomponent_list                "ICB PHE ELL" 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L6N C02 C1  C 0 1 N N N N N N -12.963 22.013 -12.775 1.742  -0.240 -0.424 C10 ICB 1  
A1L6N C07 C2  C 0 1 Y N N N N N -8.166  21.828 -16.418 7.504  1.476  -0.949 C01 ICB 2  
A1L6N C08 C3  C 0 1 Y N N N N N -7.640  21.164 -15.313 7.090  2.534  -0.149 C02 ICB 3  
A1L6N C09 C4  C 0 1 Y N N N N N -8.387  20.967 -14.174 5.784  2.622  0.278  C03 ICB 4  
A1L6N C10 C5  C 0 1 Y N N N N N -9.694  21.446 -14.172 4.867  1.643  -0.094 C04 ICB 5  
A1L6N C05 C6  C 0 1 Y N N N N N -10.257 22.114 -15.285 5.289  0.572  -0.906 C05 ICB 6  
A1L6N C06 C7  C 0 1 Y N N N N N -9.457  22.298 -16.427 6.622  0.507  -1.331 C06 ICB 7  
A1L6N C04 C8  C 0 1 Y N N N N N -11.590 22.449 -14.936 4.159  -0.255 -1.119 C07 ICB 8  
A1L6N C03 C9  C 0 1 Y N N N N N -11.796 21.989 -13.659 3.109  0.302  -0.461 C08 ICB 9  
A1L6N N11 N1  N 0 1 Y N N N N N -10.652 21.383 -13.196 3.530  1.459  0.167  N09 ICB 10 
A1L6N O01 O1  O 0 1 N N N N N N -12.892 21.636 -11.600 1.480  -1.270 -1.015 O11 ICB 11 
A1L6N N12 N2  N 0 1 N N N N N N -14.131 22.398 -13.324 0.782  0.402  0.271  N   PHE 12 
A1L6N C13 C10 C 0 1 N N S N N N -15.359 22.281 -12.570 -0.578 -0.141 0.313  CA  PHE 13 
A1L6N C21 C11 C 0 1 N N N N N N -15.649 20.811 -12.298 -1.556 0.974  0.582  C   PHE 14 
A1L6N O33 O2  O 0 1 N N N N N N -15.432 19.962 -13.159 -1.156 2.110  0.724  O   PHE 15 
A1L6N C14 C12 C 0 1 N N N N N N -16.526 22.934 -13.315 -0.676 -1.185 1.427  CB  PHE 16 
A1L6N C15 C13 C 0 1 Y N N N N N -16.396 24.433 -13.409 0.211  -2.357 1.096  CG  PHE 17 
A1L6N C20 C14 C 0 1 Y N N N N N -16.264 25.057 -14.639 -0.290 -3.419 0.366  CD1 PHE 18 
A1L6N C16 C18 C 0 1 Y N N N N N -16.420 25.226 -12.275 1.528  -2.369 1.517  CD2 PHE 19 
A1L6N C19 C15 C 0 1 Y N N N N N -16.147 26.436 -14.727 0.524  -4.495 0.063  CE1 PHE 20 
A1L6N C17 C17 C 0 1 Y N N N N N -16.303 26.604 -12.364 2.342  -3.444 1.213  CE2 PHE 21 
A1L6N C18 C16 C 0 1 Y N N N N N -16.170 27.208 -13.592 1.839  -4.508 0.489  CZ  PHE 22 
A1L6N O30 O3  O 0 1 N N N N N N -13.216 18.511 -7.657  -3.108 0.015  -1.539 OAD ELL 23 
A1L6N C29 C19 C 0 1 N N N N N N -13.070 18.230 -8.859  -4.318 0.082  -1.558 CD2 ELL 24 
A1L6N N28 N3  N 0 1 N N N N N N -12.083 17.502 -9.377  -5.139 -0.912 -1.939 NAH ELL 25 
A1L6N C27 C20 C 0 1 N N N N N N -12.148 17.401 -10.833 -6.547 -0.511 -1.834 CAE ELL 26 
A1L6N C26 C21 C 0 1 N N N N N N -13.610 17.719 -11.113 -6.530 1.031  -1.742 CD1 ELL 27 
A1L6N C25 C22 C 0 1 N N S N N N -13.994 18.664 -9.980  -5.125 1.295  -1.149 CG  ELL 28 
A1L6N C24 C23 C 0 1 N N N N N N -15.468 18.714 -9.549  -5.200 1.409  0.375  CB  ELL 29 
A1L6N C23 C24 C 0 1 N N S N N N -16.431 19.177 -10.644 -3.825 1.792  0.926  CA  ELL 30 
A1L6N N22 N4  N 0 1 N N N N N N -16.146 20.530 -11.091 -2.875 0.708  0.664  N   ELL 31 
A1L6N C31 C25 C 0 1 N N N N N N -17.915 19.099 -10.233 -3.926 2.024  2.411  C   ELL 32 
A1L6N O32 O4  O 0 1 N N N N N N -18.743 19.129 -11.165 -3.272 1.353  3.173  O   ELL 33 
A1L6N H1  H1  H 0 1 N N N N N N -7.545  21.977 -17.289 8.532  1.423  -1.276 H1  ICB 34 
A1L6N H2  H2  H 0 1 N N N N N N -6.625  20.796 -15.350 7.800  3.294  0.142  H2  ICB 35 
A1L6N H3  H3  H 0 1 N N N N N N -7.975  20.460 -13.314 5.472  3.447  0.900  H3  ICB 36 
A1L6N H4  H4  H 0 1 N N N N N N -9.851  22.801 -17.298 6.953  -0.311 -1.954 H4  ICB 37 
A1L6N H5  H5  H 0 1 N N N N N N -12.306 22.967 -15.556 4.137  -1.165 -1.700 H5  ICB 38 
A1L6N H6  H6  H 0 1 N N N N N N -10.538 20.965 -12.295 2.973  2.044  0.703  H6  ICB 39 
A1L6N H7  H7  H 0 1 N N N N N N -14.149 22.765 -14.254 0.991  1.224  0.742  H   PHE 40 
A1L6N H8  H8  H 0 1 N N N N N N -15.241 22.793 -11.604 -0.813 -0.607 -0.644 HA  PHE 41 
A1L6N H9  H9  H 0 1 N N N N N N -17.459 22.695 -12.784 -0.356 -0.742 2.370  HB2 PHE 42 
A1L6N H10 H10 H 0 1 N N N N N N -16.568 22.521 -14.334 -1.708 -1.524 1.517  HB3 PHE 43 
A1L6N H11 H11 H 0 1 N N N N N N -16.252 24.462 -15.540 -1.317 -3.408 0.033  HD1 PHE 44 
A1L6N H15 H15 H 0 1 N N N N N N -16.532 24.764 -11.305 1.920  -1.537 2.084  HD2 PHE 45 
A1L6N H12 H12 H 0 1 N N N N N N -16.037 26.905 -15.694 0.132  -5.324 -0.507 HE1 PHE 46 
A1L6N H14 H14 H 0 1 N N N N N N -16.316 27.205 -11.467 3.370  -3.453 1.542  HE2 PHE 47 
A1L6N H13 H13 H 0 1 N N N N N N -16.084 28.282 -13.663 2.474  -5.349 0.252  HZ  PHE 48 
A1L6N H16 H16 H 0 1 N N N N N N -11.370 17.069 -8.826  -4.839 -1.783 -2.243 H1  ELL 49 
A1L6N H18 H18 H 0 1 N N N N N N -11.482 18.133 -11.314 -7.097 -0.832 -2.719 H9  ELL 50 
A1L6N H17 H17 H 0 1 N N N N N N -11.888 16.388 -11.174 -6.995 -0.938 -0.937 H3  ELL 51 
A1L6N H19 H19 H 0 1 N N N N N N -13.725 18.210 -12.090 -6.632 1.482  -2.729 H4  ELL 52 
A1L6N H20 H20 H 0 1 N N N N N N -14.223 16.806 -11.087 -7.309 1.390  -1.069 H5  ELL 53 
A1L6N H21 H21 H 0 1 N N N N N N -13.702 19.681 -10.280 -4.694 2.200  -1.577 H6  ELL 54 
A1L6N H22 H22 H 0 1 N N N N N N -15.555 19.407 -8.699  -5.927 2.174  0.647  H7  ELL 55 
A1L6N H23 H23 H 0 1 N N N N N N -15.768 17.705 -9.231  -5.506 0.451  0.796  H8  ELL 56 
A1L6N H24 H24 H 0 1 N N N N N N -16.298 18.499 -11.500 -3.480 2.704  0.438  HA  ELL 57 
A1L6N H25 H25 H 0 1 N N N N N N -16.331 21.287 -10.464 -3.194 -0.200 0.550  H   ELL 58 
A1L6N H26 H26 H 0 1 N N N N N N -18.219 19.023 -9.200  -4.584 2.790  2.795  H13 ELL 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 
A1L6N C06 C07 DOUB Y N 1  
A1L6N C06 C05 SING Y N 2  
A1L6N C07 C08 SING Y N 3  
A1L6N C08 C09 DOUB Y N 4  
A1L6N C05 C04 SING Y N 5  
A1L6N C05 C10 DOUB Y N 6  
A1L6N C04 C03 DOUB Y N 7  
A1L6N C19 C20 DOUB Y N 8  
A1L6N C19 C18 SING Y N 9  
A1L6N C20 C15 SING Y N 10 
A1L6N C09 C10 SING Y N 11 
A1L6N C10 N11 SING Y N 12 
A1L6N C03 N11 SING Y N 13 
A1L6N C03 C02 SING N N 14 
A1L6N C18 C17 DOUB Y N 15 
A1L6N C15 C14 SING N N 16 
A1L6N C15 C16 DOUB Y N 17 
A1L6N N12 C02 SING N N 18 
A1L6N N12 C13 SING N N 19 
A1L6N C14 C13 SING N N 20 
A1L6N O33 C21 DOUB N N 21 
A1L6N C02 O01 DOUB N N 22 
A1L6N C13 C21 SING N N 23 
A1L6N C17 C16 SING Y N 24 
A1L6N C21 N22 SING N N 25 
A1L6N O32 C31 DOUB N N 26 
A1L6N C26 C27 SING N N 27 
A1L6N C26 C25 SING N N 28 
A1L6N N22 C23 SING N N 29 
A1L6N C27 N28 SING N N 30 
A1L6N C23 C31 SING N N 31 
A1L6N C23 C24 SING N N 32 
A1L6N C25 C24 SING N N 33 
A1L6N C25 C29 SING N N 34 
A1L6N N28 C29 SING N N 35 
A1L6N C29 O30 DOUB N N 36 
A1L6N C07 H1  SING N N 37 
A1L6N C08 H2  SING N N 38 
A1L6N C09 H3  SING N N 39 
A1L6N C06 H4  SING N N 40 
A1L6N C04 H5  SING N N 41 
A1L6N N11 H6  SING N N 42 
A1L6N N12 H7  SING N N 43 
A1L6N C13 H8  SING N N 44 
A1L6N C14 H9  SING N N 45 
A1L6N C14 H10 SING N N 46 
A1L6N C20 H11 SING N N 47 
A1L6N C19 H12 SING N N 48 
A1L6N C18 H13 SING N N 49 
A1L6N C17 H14 SING N N 50 
A1L6N C16 H15 SING N N 51 
A1L6N N28 H16 SING N N 52 
A1L6N C27 H17 SING N N 53 
A1L6N C27 H18 SING N N 54 
A1L6N C26 H19 SING N N 55 
A1L6N C26 H20 SING N N 56 
A1L6N C25 H21 SING N N 57 
A1L6N C24 H22 SING N N 58 
A1L6N C24 H23 SING N N 59 
A1L6N C23 H24 SING N N 60 
A1L6N N22 H25 SING N N 61 
A1L6N C31 H26 SING N N 62 
# 
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 
A1L6N InChI            InChI                1.06  "InChI=1S/C25H26N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h1-9,14-15,18-19,21,28H,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1" 
A1L6N InChIKey         InChI                1.06  BRFDPJYHCJVJEP-ZJOUEHCJSA-N                                                                                                                                                                                 
A1L6N SMILES_CANONICAL CACTVS               3.385 "O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)c3[nH]c4ccccc4c3"                                                                                                                                     
A1L6N SMILES           CACTVS               3.385 "O=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)c3[nH]c4ccccc4c3"                                                                                                                                         
A1L6N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)NC(=O)c3cc4ccccc4[nH]3"                                                                                                                                 
A1L6N SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CC(C(=O)NC(CC2CCNC2=O)C=O)NC(=O)c3cc4ccccc4[nH]3"                                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1L6N 
_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})-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]-1~{H}-indole-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 
A1L6N "Create component" 2024-12-04 PDBJ 
A1L6N "Initial release"  2024-12-18 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1L6N 
_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               C31 
_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      ? 
# 
