data_A1I03
# 
_chem_comp.id                                    A1I03 
_chem_comp.name                                  "~{N}-[(2~{S})-2-methyl-2-oxidanyl-3-[[(2~{S})-2-pyrrol-1-ylpropanoyl]amino]propyl]-1~{H}-pyrazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H21 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-03 
_chem_comp.pdbx_modified_date                    2025-04-25 
_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                        319.359 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I03 
_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        9I7K 
_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 
A1I03 C13 C1  C 0 1 Y N N N N N 43.421 14.015 -53.518 7.091  -0.954 -0.699 C13 A1I03 1  
A1I03 C14 C2  C 0 1 Y N N N N N 42.839 13.395 -52.402 7.451  -0.484 0.579  C14 A1I03 2  
A1I03 C11 C3  C 0 1 Y N N N N N 40.025 1.425  -55.049 -7.703 0.248  -0.117 C11 A1I03 3  
A1I03 C1  C4  C 0 1 N N N N N N 42.468 10.959 -56.384 4.034  1.985  -0.929 C1  A1I03 4  
A1I03 C2  C5  C 0 1 N N S N N N 41.656 11.192 -55.086 4.157  0.959  0.199  C2  A1I03 5  
A1I03 C3  C6  C 0 1 N N N N N N 41.291 9.854  -54.384 3.038  -0.044 0.092  C3  A1I03 6  
A1I03 O1  O1  O 0 1 N N N N N N 40.106 9.568  -54.348 3.290  -1.221 -0.060 O1  A1I03 7  
A1I03 N1  N1  N 0 1 N N N N N N 42.176 9.003  -53.839 1.756  0.366  0.164  N1  A1I03 8  
A1I03 C4  C7  C 0 1 N N N N N N 41.870 7.692  -53.240 0.668  -0.608 0.060  C4  A1I03 9  
A1I03 C5  C8  C 0 1 N N S N N N 42.991 7.020  -52.379 -0.677 0.114  0.172  C5  A1I03 10 
A1I03 C6  C9  C 0 1 N N N N N N 43.250 7.982  -51.241 -0.800 1.140  -0.956 C6  A1I03 11 
A1I03 O2  O2  O 0 1 N N N N N N 44.162 6.636  -53.124 -0.754 0.781  1.433  O2  A1I03 12 
A1I03 C7  C10 C 0 1 N N N N N N 42.626 5.694  -51.676 -1.813 -0.904 0.063  C7  A1I03 13 
A1I03 N2  N2  N 0 1 N N N N N N 42.283 4.601  -52.571 -3.099 -0.201 0.051  N2  A1I03 14 
A1I03 C8  C11 C 0 1 N N N N N N 41.038 4.278  -52.980 -4.248 -0.900 -0.040 C8  A1I03 15 
A1I03 O3  O3  O 0 1 N N N N N N 40.063 4.995  -52.723 -4.218 -2.113 -0.112 O3  A1I03 16 
A1I03 C9  C12 C 0 1 Y N N N N N 40.862 3.029  -53.798 -5.544 -0.191 -0.052 C9  A1I03 17 
A1I03 C10 C13 C 0 1 Y N N N N N 39.657 2.560  -54.351 -6.826 -0.783 -0.142 C10 A1I03 18 
A1I03 N3  N3  N 0 1 Y N N N N N 41.355 1.238  -54.882 -6.981 1.385  -0.019 N3  A1I03 19 
A1I03 N4  N4  N 0 1 Y N N N N N 41.882 2.187  -54.103 -5.726 1.112  0.018  N4  A1I03 20 
A1I03 N5  N5  N 0 1 Y N N N N N 42.274 12.204 -54.199 5.444  0.267  0.092  N5  A1I03 21 
A1I03 C12 C14 C 0 1 Y N N N N N 43.070 13.292 -54.609 5.859  -0.479 -0.971 C12 A1I03 22 
A1I03 C15 C15 C 0 1 Y N N N N N 42.133 12.310 -52.816 6.422  0.256  1.042  C15 A1I03 23 
A1I03 H19 H1  H 0 1 N N N N N N 44.035 14.904 -53.509 7.693  -1.577 -1.344 H19 A1I03 24 
A1I03 H20 H2  H 0 1 N N N N N N 42.936 13.727 -51.379 8.380  -0.679 1.094  H20 A1I03 25 
A1I03 H16 H3  H 0 1 N N N N N N 39.365 0.796  -55.628 -8.779 0.175  -0.171 H16 A1I03 26 
A1I03 H2  H4  H 0 1 N N N N N N 42.705 11.928 -56.848 4.093  1.475  -1.891 H2  A1I03 27 
A1I03 H3  H5  H 0 1 N N N N N N 43.402 10.430 -56.142 3.076  2.499  -0.849 H3  A1I03 28 
A1I03 H1  H6  H 0 1 N N N N N N 41.874 10.353 -57.084 4.844  2.710  -0.851 H1  A1I03 29 
A1I03 H4  H7  H 0 1 N N N N N N 40.697 11.619 -55.414 4.098  1.468  1.161  H4  A1I03 30 
A1I03 H5  H8  H 0 1 N N N N N N 43.135 9.287  -53.840 1.554  1.308  0.285  H5  A1I03 31 
A1I03 H6  H9  H 0 1 N N N N N N 40.989 7.821  -52.594 0.727  -1.117 -0.902 H6  A1I03 32 
A1I03 H7  H10 H 0 1 N N N N N N 41.625 7.002  -54.061 0.756  -1.339 0.863  H7  A1I03 33 
A1I03 H10 H11 H 0 1 N N N N N N 44.034 7.574  -50.586 -0.741 0.631  -1.918 H10 A1I03 34 
A1I03 H8  H12 H 0 1 N N N N N N 43.579 8.950  -51.647 -1.758 1.654  -0.876 H8  A1I03 35 
A1I03 H9  H13 H 0 1 N N N N N N 42.325 8.122  -50.662 0.010  1.865  -0.879 H9  A1I03 36 
A1I03 H11 H14 H 0 1 N N N N N N 44.794 6.237  -52.538 -0.683 0.191  2.196  H11 A1I03 37 
A1I03 H13 H15 H 0 1 N N N N N N 41.764 5.881  -51.019 -1.702 -1.475 -0.859 H13 A1I03 38 
A1I03 H12 H16 H 0 1 N N N N N N 43.488 5.381  -51.069 -1.778 -1.582 0.916  H12 A1I03 39 
A1I03 H14 H17 H 0 1 N N N N N N 43.036 4.039  -52.914 -3.123 0.766  0.108  H14 A1I03 40 
A1I03 H15 H18 H 0 1 N N N N N N 38.670 2.988  -54.253 -7.057 -1.836 -0.215 H15 A1I03 41 
A1I03 H17 H19 H 0 1 N N N N N N 41.876 0.487  -55.289 -7.356 2.279  0.019  H17 A1I03 42 
A1I03 H18 H20 H 0 1 N N N N N N 43.354 13.514 -55.627 5.298  -0.656 -1.878 H18 A1I03 43 
A1I03 H21 H21 H 0 1 N N N N N N 41.562 11.646 -52.184 6.383  0.759  1.997  H21 A1I03 44 
# 
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 
A1I03 C1  C2  SING N N 1  
A1I03 C2  C3  SING N N 2  
A1I03 C2  N5  SING N N 3  
A1I03 C11 N3  SING Y N 4  
A1I03 C11 C10 DOUB Y N 5  
A1I03 N3  N4  SING Y N 6  
A1I03 C12 N5  SING Y N 7  
A1I03 C12 C13 DOUB Y N 8  
A1I03 C3  O1  DOUB N N 9  
A1I03 C3  N1  SING N N 10 
A1I03 C10 C9  SING Y N 11 
A1I03 N5  C15 SING Y N 12 
A1I03 N4  C9  DOUB Y N 13 
A1I03 N1  C4  SING N N 14 
A1I03 C9  C8  SING N N 15 
A1I03 C13 C14 SING Y N 16 
A1I03 C4  C5  SING N N 17 
A1I03 O2  C5  SING N N 18 
A1I03 C8  O3  DOUB N N 19 
A1I03 C8  N2  SING N N 20 
A1I03 C15 C14 DOUB Y N 21 
A1I03 N2  C7  SING N N 22 
A1I03 C5  C7  SING N N 23 
A1I03 C5  C6  SING N N 24 
A1I03 C13 H19 SING N N 25 
A1I03 C14 H20 SING N N 26 
A1I03 C11 H16 SING N N 27 
A1I03 C1  H2  SING N N 28 
A1I03 C1  H3  SING N N 29 
A1I03 C1  H1  SING N N 30 
A1I03 C2  H4  SING N N 31 
A1I03 N1  H5  SING N N 32 
A1I03 C4  H6  SING N N 33 
A1I03 C4  H7  SING N N 34 
A1I03 C6  H10 SING N N 35 
A1I03 C6  H8  SING N N 36 
A1I03 C6  H9  SING N N 37 
A1I03 O2  H11 SING N N 38 
A1I03 C7  H13 SING N N 39 
A1I03 C7  H12 SING N N 40 
A1I03 N2  H14 SING N N 41 
A1I03 C10 H15 SING N N 42 
A1I03 N3  H17 SING N N 43 
A1I03 C12 H18 SING N N 44 
A1I03 C15 H21 SING N N 45 
# 
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 
A1I03 InChI            InChI                1.06  "InChI=1S/C15H21N5O3/c1-11(20-7-3-4-8-20)13(21)16-9-15(2,23)10-17-14(22)12-5-6-18-19-12/h3-8,11,23H,9-10H2,1-2H3,(H,16,21)(H,17,22)(H,18,19)/t11-,15-/m0/s1" 
A1I03 InChIKey         InChI                1.06  HVZURVFJLUBVNS-NHYWBVRUSA-N                                                                                                                                  
A1I03 SMILES_CANONICAL CACTVS               3.385 "C[C@H](n1cccc1)C(=O)NC[C@](C)(O)CNC(=O)c2cc[nH]n2"                                                                                                          
A1I03 SMILES           CACTVS               3.385 "C[CH](n1cccc1)C(=O)NC[C](C)(O)CNC(=O)c2cc[nH]n2"                                                                                                            
A1I03 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(=O)NC[C@@](C)(CNC(=O)c1cc[nH]n1)O)n2cccc2"                                                                                                        
A1I03 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(=O)NCC(C)(CNC(=O)c1cc[nH]n1)O)n2cccc2"                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1I03 
_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})-2-methyl-2-oxidanyl-3-[[(2~{S})-2-pyrrol-1-ylpropanoyl]amino]propyl]-1~{H}-pyrazole-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 
A1I03 "Create component" 2025-02-03 PDBE 
A1I03 "Initial release"  2025-04-30 RCSB 
# 
