data_A1IPK
# 
_chem_comp.id                                    A1IPK 
_chem_comp.name                                  "(2S)-2-[2-(3-methoxyphenoxy)ethanoylamino]-4-methyl-N-[(2S)-3-oxidanylidene-1-phenyl-pentan-2-yl]pentanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H34 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-24 
_chem_comp.pdbx_modified_date                    2025-01-24 
_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                        454.559 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IPK 
_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        9GV2 
_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 
A1IPK C8   C1  C 0 1 N N N N N N 24.940 -15.755 -15.370 1.688  -0.604 -0.364 C8   A1IPK 1  
A1IPK C10  C2  C 0 1 N N S N N N 24.054 -13.667 -16.250 -0.724 -0.889 -0.562 C10  A1IPK 2  
A1IPK C13  C3  C 0 1 N N N N N N 25.319 -14.365 -18.903 -2.473 -3.342 -2.954 C13  A1IPK 3  
A1IPK C15  C4  C 0 1 N N N N N N 23.358 -12.724 -15.264 -1.875 -0.690 0.390  C15  A1IPK 4  
A1IPK C17  C5  C 0 1 N N S N N N 23.343 -10.475 -14.303 -4.166 -0.003 0.855  C17  A1IPK 5  
A1IPK C20  C6  C 0 1 Y N N N N N 24.741 -12.443 -12.264 -3.809 2.508  -1.246 C20  A1IPK 6  
A1IPK C21  C7  C 0 1 Y N N N N N 24.626 -13.500 -11.380 -3.182 3.718  -1.475 C21  A1IPK 7  
A1IPK C22  C8  C 0 1 Y N N N N N 23.857 -13.370 -10.242 -3.213 4.707  -0.509 C22  A1IPK 8  
A1IPK C24  C9  C 0 1 Y N N N N N 23.316 -11.121 -10.879 -4.499 3.274  0.915  C24  A1IPK 9  
A1IPK C26  C10 C 0 1 N N N N N N 22.248 -9.508  -16.462 -5.810 -1.312 2.403  C26  A1IPK 10 
A1IPK C11  C11 C 0 1 N N N N N N 23.424 -13.382 -17.618 -0.941 -2.174 -1.364 C11  A1IPK 11 
A1IPK C12  C12 C 0 1 N N N N N N 23.807 -14.323 -18.749 -2.161 -2.009 -2.271 C12  A1IPK 12 
A1IPK C14  C13 C 0 1 N N N N N N 23.140 -13.890 -20.051 -1.867 -0.948 -3.334 C14  A1IPK 13 
A1IPK C18  C14 C 0 1 N N N N N N 24.142 -10.127 -13.041 -5.151 0.966  0.198  C18  A1IPK 14 
A1IPK C19  C15 C 0 1 Y N N N N N 24.088 -11.243 -12.028 -4.467 2.286  -0.051 C19  A1IPK 15 
A1IPK C23  C16 C 0 1 Y N N N N N 23.203 -12.181 -9.995  -3.871 4.484  0.686  C23  A1IPK 16 
A1IPK C25  C17 C 0 1 N N N N N N 23.109 -9.288  -15.238 -4.881 -1.279 1.216  C25  A1IPK 17 
A1IPK C27  C18 C 0 1 N N N N N N 21.434 -8.289  -16.819 -6.402 -2.716 2.547  C27  A1IPK 18 
A1IPK C31  C19 C 0 1 N N N N N N 24.688 -17.218 -15.102 2.954  -0.603 0.453  C31  A1IPK 19 
A1IPK C33  C20 C 0 1 Y N N N N N 25.265 -17.650 -12.809 5.265  -0.088 0.234  C33  A1IPK 20 
A1IPK C34  C21 C 0 1 Y N N N N N 26.163 -18.283 -11.965 5.416  -0.463 1.562  C34  A1IPK 21 
A1IPK C35  C22 C 0 1 Y N N N N N 25.928 -18.283 -10.600 6.660  -0.406 2.160  C35  A1IPK 22 
A1IPK C36  C23 C 0 1 Y N N N N N 24.805 -17.664 -10.074 7.757  0.023  1.438  C36  A1IPK 23 
A1IPK C37  C24 C 0 1 Y N N N N N 23.913 -17.040 -10.929 7.612  0.399  0.110  C37  A1IPK 24 
A1IPK C39  C25 C 0 1 N N N N N N 22.406 -16.781 -9.066  9.946  0.853  0.085  C39  A1IPK 25 
A1IPK C40  C26 C 0 1 Y N N N N N 24.134 -17.025 -12.300 6.364  0.343  -0.492 C40  A1IPK 26 
A1IPK N16  N1  N 0 1 N N N N N N 23.998 -11.598 -14.949 -3.077 -0.301 -0.079 N16  A1IPK 27 
A1IPK N9   N2  N 0 1 N N N N N N 23.922 -15.066 -15.899 0.525  -0.991 0.197  N9   A1IPK 28 
A1IPK O29  O1  O 0 1 N N N N N N 23.608 -8.207  -15.013 -4.711 -2.275 0.555  O29  A1IPK 29 
A1IPK O30  O2  O 0 1 N N N N N N 22.332 -13.070 -14.693 -1.720 -0.881 1.577  O30  A1IPK 30 
A1IPK O32  O3  O 0 1 N N N N N N 25.599 -17.730 -14.139 4.042  -0.149 -0.355 O32  A1IPK 31 
A1IPK O38  O4  O 0 1 N N N N N N 22.766 -16.487 -10.424 8.691  0.821  -0.599 O38  A1IPK 32 
A1IPK O7   O5  O 0 1 N N N N N N 26.019 -15.247 -15.065 1.714  -0.251 -1.524 O7   A1IPK 33 
A1IPK H10  H1  H 0 1 N N N N N N 25.120 -13.398 -16.295 -0.666 -0.040 -1.244 H10  A1IPK 34 
A1IPK H13C H2  H 0 0 N N N N N N 25.776 -14.679 -17.953 -2.682 -4.098 -2.197 H13C A1IPK 35 
A1IPK H13A H3  H 0 0 N N N N N N 25.587 -15.081 -19.694 -3.343 -3.224 -3.601 H13A A1IPK 36 
A1IPK H13B H4  H 0 0 N N N N N N 25.688 -13.365 -19.174 -1.616 -3.654 -3.551 H13B A1IPK 37 
A1IPK H17  H5  H 0 1 N N N N N N 22.352 -10.814 -13.967 -3.756 0.452  1.757  H17  A1IPK 38 
A1IPK H20  H6  H 0 1 N N N N N N 25.348 -12.554 -13.150 -3.789 1.738  -2.003 H20  A1IPK 39 
A1IPK H21  H7  H 0 1 N N N N N N 25.139 -14.429 -11.581 -2.667 3.892  -2.408 H21  A1IPK 40 
A1IPK H22  H8  H 0 1 N N N N N N 23.768 -14.194 -9.549  -2.722 5.652  -0.687 H22  A1IPK 41 
A1IPK H24  H9  H 0 1 N N N N N N 22.801 -10.194 -10.674 -5.014 3.100  1.848  H24  A1IPK 42 
A1IPK H26A H10 H 0 0 N N N N N N 21.562 -10.346 -16.266 -5.256 -1.057 3.306  H26A A1IPK 43 
A1IPK H26B H11 H 0 0 N N N N N N 22.900 -9.759  -17.312 -6.615 -0.592 2.254  H26B A1IPK 44 
A1IPK H11A H12 H 0 0 N N N N N N 23.717 -12.364 -17.916 -0.059 -2.375 -1.973 H11A A1IPK 45 
A1IPK H11B H13 H 0 0 N N N N N N 22.331 -13.429 -17.499 -1.106 -3.005 -0.679 H11B A1IPK 46 
A1IPK H12  H14 H 0 1 N N N N N N 23.454 -15.334 -18.497 -3.018 -1.697 -1.674 H12  A1IPK 47 
A1IPK H14B H15 H 0 0 N N N N N N 22.049 -13.867 -19.915 -1.059 -1.293 -3.978 H14B A1IPK 48 
A1IPK H14C H16 H 0 0 N N N N N N 23.496 -12.887 -20.329 -2.761 -0.777 -3.934 H14C A1IPK 49 
A1IPK H14A H17 H 0 0 N N N N N N 23.395 -14.604 -20.848 -1.573 -0.018 -2.848 H14A A1IPK 50 
A1IPK H18A H18 H 0 0 N N N N N N 25.191 -9.948  -13.320 -5.493 0.549  -0.749 H18A A1IPK 51 
A1IPK H18B H19 H 0 0 N N N N N N 23.721 -9.215  -12.591 -6.005 1.118  0.858  H18B A1IPK 52 
A1IPK H23  H20 H 0 1 N N N N N N 22.599 -12.076 -9.106  -3.896 5.256  1.441  H23  A1IPK 53 
A1IPK H27B H21 H 0 0 N N N N N N 20.828 -8.501  -17.712 -7.074 -2.740 3.405  H27B A1IPK 54 
A1IPK H1   H22 H 0 1 N N N N N N 20.772 -8.032  -15.979 -6.957 -2.971 1.645  H1   A1IPK 55 
A1IPK H27A H23 H 0 0 N N N N N N 22.109 -7.445  -17.025 -5.598 -3.436 2.696  H27A A1IPK 56 
A1IPK H31A H24 H 0 0 N N N N N N 23.662 -17.342 -14.726 2.835  0.063  1.308  H31A A1IPK 57 
A1IPK H31B H25 H 0 0 N N N N N N 24.805 -17.780 -16.040 3.160  -1.613 0.806  H31B A1IPK 58 
A1IPK H34  H26 H 0 1 N N N N N N 27.038 -18.772 -12.368 4.560  -0.798 2.128  H34  A1IPK 59 
A1IPK H35  H27 H 0 1 N N N N N N 26.628 -18.771 -9.938  6.775  -0.698 3.193  H35  A1IPK 60 
A1IPK H36  H28 H 0 1 N N N N N N 24.628 -17.668 -9.009  8.729  0.067  1.908  H36  A1IPK 61 
A1IPK H39B H29 H 0 0 N N N N N N 21.467 -16.265 -8.815  9.876  1.525  0.940  H39B A1IPK 62 
A1IPK H39C H30 H 0 0 N N N N N N 22.270 -17.866 -8.950  10.196 -0.150 0.431  H39C A1IPK 63 
A1IPK H39A H31 H 0 0 N N N N N N 23.205 -16.437 -8.392  10.721 1.207  -0.594 H39A A1IPK 64 
A1IPK H40  H32 H 0 1 N N N N N N 23.436 -16.534 -12.962 6.249  0.634  -1.526 H40  A1IPK 65 
A1IPK H16  H33 H 0 1 N N N N N N 24.971 -11.524 -15.167 -3.222 -0.218 -1.034 H16  A1IPK 66 
A1IPK H9   H34 H 0 1 N N N N N N 23.049 -15.528 -16.056 0.515  -1.338 1.102  H9   A1IPK 67 
# 
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 
A1IPK C14 C12  SING N N 1  
A1IPK C13 C12  SING N N 2  
A1IPK C12 C11  SING N N 3  
A1IPK C11 C10  SING N N 4  
A1IPK C27 C26  SING N N 5  
A1IPK C26 C25  SING N N 6  
A1IPK C10 N9   SING N N 7  
A1IPK C10 C15  SING N N 8  
A1IPK N9  C8   SING N N 9  
A1IPK C8  C31  SING N N 10 
A1IPK C8  O7   DOUB N N 11 
A1IPK C15 N16  SING N N 12 
A1IPK C15 O30  DOUB N N 13 
A1IPK C25 O29  DOUB N N 14 
A1IPK C25 C17  SING N N 15 
A1IPK C31 O32  SING N N 16 
A1IPK N16 C17  SING N N 17 
A1IPK C17 C18  SING N N 18 
A1IPK O32 C33  SING N N 19 
A1IPK C18 C19  SING N N 20 
A1IPK C33 C40  DOUB Y N 21 
A1IPK C33 C34  SING Y N 22 
A1IPK C40 C37  SING Y N 23 
A1IPK C20 C19  DOUB Y N 24 
A1IPK C20 C21  SING Y N 25 
A1IPK C19 C24  SING Y N 26 
A1IPK C34 C35  DOUB Y N 27 
A1IPK C21 C22  DOUB Y N 28 
A1IPK C37 O38  SING N N 29 
A1IPK C37 C36  DOUB Y N 30 
A1IPK C24 C23  DOUB Y N 31 
A1IPK C35 C36  SING Y N 32 
A1IPK O38 C39  SING N N 33 
A1IPK C22 C23  SING Y N 34 
A1IPK C10 H10  SING N N 35 
A1IPK C13 H13C SING N N 36 
A1IPK C13 H13A SING N N 37 
A1IPK C13 H13B SING N N 38 
A1IPK C17 H17  SING N N 39 
A1IPK C20 H20  SING N N 40 
A1IPK C21 H21  SING N N 41 
A1IPK C22 H22  SING N N 42 
A1IPK C24 H24  SING N N 43 
A1IPK C26 H26A SING N N 44 
A1IPK C26 H26B SING N N 45 
A1IPK C11 H11A SING N N 46 
A1IPK C11 H11B SING N N 47 
A1IPK C12 H12  SING N N 48 
A1IPK C14 H14B SING N N 49 
A1IPK C14 H14C SING N N 50 
A1IPK C14 H14A SING N N 51 
A1IPK C18 H18A SING N N 52 
A1IPK C18 H18B SING N N 53 
A1IPK C23 H23  SING N N 54 
A1IPK C27 H27B SING N N 55 
A1IPK C27 H1   SING N N 56 
A1IPK C27 H27A SING N N 57 
A1IPK C31 H31A SING N N 58 
A1IPK C31 H31B SING N N 59 
A1IPK C34 H34  SING N N 60 
A1IPK C35 H35  SING N N 61 
A1IPK C36 H36  SING N N 62 
A1IPK C39 H39B SING N N 63 
A1IPK C39 H39C SING N N 64 
A1IPK C39 H39A SING N N 65 
A1IPK C40 H40  SING N N 66 
A1IPK N16 H16  SING N N 67 
A1IPK N9  H9   SING N N 68 
# 
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 
A1IPK InChI            InChI                1.06  "InChI=1S/C26H34N2O5/c1-5-24(29)22(15-19-10-7-6-8-11-19)28-26(31)23(14-18(2)3)27-25(30)17-33-21-13-9-12-20(16-21)32-4/h6-13,16,18,22-23H,5,14-15,17H2,1-4H3,(H,27,30)(H,28,31)/t22-,23-/m0/s1" 
A1IPK InChIKey         InChI                1.06  SKKDMKCPTJKHEB-GOTSBHOMSA-N                                                                                                                                                                    
A1IPK SMILES_CANONICAL CACTVS               3.385 "CCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)COc2cccc(OC)c2"                                                                                                                               
A1IPK SMILES           CACTVS               3.385 "CCC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)NC(=O)COc2cccc(OC)c2"                                                                                                                                 
A1IPK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)COc2cccc(c2)OC"                                                                                                                               
A1IPK SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)COc2cccc(c2)OC"                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1IPK 
_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})-2-[2-(3-methoxyphenoxy)ethanoylamino]-4-methyl-~{N}-[(2~{S})-3-oxidanylidene-1-phenyl-pentan-2-yl]pentanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IPK "Create component" 2024-09-24 PDBE 
A1IPK "Modify PCM"       2025-01-20 PDBE 
A1IPK "Initial release"  2025-01-29 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IPK 
_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               C27 
_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      ? 
# 
