data_A1IU2
# 
_chem_comp.id                                    A1IU2 
_chem_comp.name                                  "3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-~{N}-pyridin-4-yl-propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-23 
_chem_comp.pdbx_modified_date                    2025-11-28 
_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                        289.290 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IU2 
_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        9HI0 
_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 
A1IU2 C10 C1  C 0 1 Y N N N N N 66.943 -20.106 -31.607 5.039  -0.975 -0.556 C10 A1IU2 1  
A1IU2 C13 C2  C 0 1 Y N N N N N 68.629 -18.891 -30.422 6.064  0.873  0.567  C13 A1IU2 2  
A1IU2 C11 C3  C 0 1 Y N N N N N 67.695 -19.934 -32.738 6.222  -1.668 -0.405 C11 A1IU2 3  
A1IU2 C1  C4  C 0 1 N N N N N N 63.332 -27.284 -22.237 -7.084 -2.209 0.247  C1  A1IU2 4  
A1IU2 C2  C5  C 0 1 Y N N N N N 63.590 -26.678 -23.562 -6.283 -0.938 0.132  C2  A1IU2 5  
A1IU2 C3  C6  C 0 1 Y N N N N N 63.427 -25.448 -24.059 -4.935 -0.832 0.100  C3  A1IU2 6  
A1IU2 C4  C7  C 0 1 Y N N N N N 63.821 -25.519 -25.406 -4.704 0.564  -0.016 C4  A1IU2 7  
A1IU2 N1  N1  N 0 1 N N N N N N 63.905 -24.497 -26.340 -3.467 1.205  -0.089 N1  A1IU2 8  
A1IU2 C5  C8  C 0 1 N N N N N N 63.806 -23.132 -26.109 -2.330 0.482  -0.051 C5  A1IU2 9  
A1IU2 O1  O1  O 0 1 N N N N N N 63.570 -22.674 -25.006 -2.383 -0.729 0.048  O1  A1IU2 10 
A1IU2 N2  N2  N 0 1 N N N N N N 64.006 -22.372 -27.195 -1.135 1.101  -0.121 N2  A1IU2 11 
A1IU2 C6  C9  C 0 1 N N N N N N 63.784 -20.951 -27.187 0.101  0.315  -0.079 C6  A1IU2 12 
A1IU2 C7  C10 C 0 1 N N N N N N 65.048 -20.172 -27.492 1.306  1.253  -0.176 C7  A1IU2 13 
A1IU2 C8  C11 C 0 1 N N N N N N 65.598 -20.418 -28.893 2.577  0.445  -0.133 C8  A1IU2 14 
A1IU2 O2  O2  O 0 1 N N N N N N 65.069 -21.173 -29.717 2.524  -0.763 -0.034 O2  A1IU2 15 
A1IU2 N3  N3  N 0 1 N N N N N N 66.702 -19.687 -29.186 3.772  1.064  -0.203 N3  A1IU2 16 
A1IU2 C9  C12 C 0 1 Y N N N N N 67.408 -19.570 -30.405 4.949  0.326  -0.065 C9  A1IU2 17 
A1IU2 N4  N4  N 0 1 Y N N N N N 68.875 -19.298 -32.770 7.258  -1.114 0.195  N4  A1IU2 18 
A1IU2 C12 C13 C 0 1 Y N N N N N 69.303 -18.784 -31.606 7.212  0.115  0.673  C12 A1IU2 19 
A1IU2 N5  N5  N 0 1 Y N N N N N 64.187 -26.728 -25.736 -5.882 1.129  -0.042 N5  A1IU2 20 
A1IU2 O3  O3  O 0 1 Y N N N N N 64.070 -27.489 -24.535 -6.768 0.309  0.034  O3  A1IU2 21 
A1IU2 H12 H1  H 0 1 N N N N N N 66.008 -20.646 -31.644 4.195  -1.433 -1.053 H12 A1IU2 22 
A1IU2 H15 H2  H 0 1 N N N N N N 69.032 -18.459 -29.518 6.034  1.878  0.960  H15 A1IU2 23 
A1IU2 H13 H3  H 0 1 N N N N N N 67.313 -20.337 -33.664 6.300  -2.677 -0.782 H13 A1IU2 24 
A1IU2 H1  H4  H 0 1 N N N N N N 63.588 -28.353 -22.266 -7.260 -2.433 1.299  H1  A1IU2 25 
A1IU2 H2  H5  H 0 1 N N N N N N 63.948 -26.780 -21.477 -8.039 -2.084 -0.263 H2  A1IU2 26 
A1IU2 H3  H6  H 0 1 N N N N N N 62.268 -27.169 -21.982 -6.532 -3.029 -0.212 H3  A1IU2 27 
A1IU2 H4  H7  H 0 1 N N N N N N 63.066 -24.577 -23.533 -4.204 -1.625 0.153  H4  A1IU2 28 
A1IU2 H5  H8  H 0 1 N N N N N N 64.054 -24.776 -27.289 -3.425 2.171  -0.168 H5  A1IU2 29 
A1IU2 H6  H9  H 0 1 N N N N N N 64.320 -22.807 -28.039 -1.093 2.067  -0.200 H6  A1IU2 30 
A1IU2 H8  H10 H 0 1 N N N N N N 63.417 -20.655 -26.193 0.147  -0.240 0.858  H8  A1IU2 31 
A1IU2 H7  H11 H 0 1 N N N N N N 63.026 -20.707 -27.945 0.116  -0.383 -0.916 H7  A1IU2 32 
A1IU2 H10 H12 H 0 1 N N N N N N 65.818 -20.460 -26.761 1.260  1.808  -1.113 H10 A1IU2 33 
A1IU2 H9  H13 H 0 1 N N N N N N 64.828 -19.099 -27.389 1.290  1.951  0.661  H9  A1IU2 34 
A1IU2 H11 H14 H 0 1 N N N N N N 67.072 -19.151 -28.427 3.814  2.022  -0.350 H11 A1IU2 35 
A1IU2 H14 H15 H 0 1 N N N N N N 70.242 -18.251 -31.605 8.083  0.531  1.158  H14 A1IU2 36 
# 
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 
A1IU2 N4  C11 DOUB Y N 1  
A1IU2 N4  C12 SING Y N 2  
A1IU2 C11 C10 SING Y N 3  
A1IU2 C10 C9  DOUB Y N 4  
A1IU2 C12 C13 DOUB Y N 5  
A1IU2 C13 C9  SING Y N 6  
A1IU2 C9  N3  SING N N 7  
A1IU2 O2  C8  DOUB N N 8  
A1IU2 N3  C8  SING N N 9  
A1IU2 C8  C7  SING N N 10 
A1IU2 C7  C6  SING N N 11 
A1IU2 N2  C6  SING N N 12 
A1IU2 N2  C5  SING N N 13 
A1IU2 N1  C5  SING N N 14 
A1IU2 N1  C4  SING N N 15 
A1IU2 C5  O1  DOUB N N 16 
A1IU2 N5  C4  DOUB Y N 17 
A1IU2 N5  O3  SING Y N 18 
A1IU2 C4  C3  SING Y N 19 
A1IU2 O3  C2  SING Y N 20 
A1IU2 C3  C2  DOUB Y N 21 
A1IU2 C2  C1  SING N N 22 
A1IU2 C10 H12 SING N N 23 
A1IU2 C13 H15 SING N N 24 
A1IU2 C11 H13 SING N N 25 
A1IU2 C1  H1  SING N N 26 
A1IU2 C1  H2  SING N N 27 
A1IU2 C1  H3  SING N N 28 
A1IU2 C3  H4  SING N N 29 
A1IU2 N1  H5  SING N N 30 
A1IU2 N2  H6  SING N N 31 
A1IU2 C6  H8  SING N N 32 
A1IU2 C6  H7  SING N N 33 
A1IU2 C7  H10 SING N N 34 
A1IU2 C7  H9  SING N N 35 
A1IU2 N3  H11 SING N N 36 
A1IU2 C12 H14 SING N N 37 
# 
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 
A1IU2 InChI            InChI                1.06  "InChI=1S/C13H15N5O3/c1-9-8-11(18-21-9)17-13(20)15-7-4-12(19)16-10-2-5-14-6-3-10/h2-3,5-6,8H,4,7H2,1H3,(H,14,16,19)(H2,15,17,18,20)" 
A1IU2 InChIKey         InChI                1.06  CHTQBKADVVXGAL-UHFFFAOYSA-N                                                                                                          
A1IU2 SMILES_CANONICAL CACTVS               3.385 "Cc1onc(NC(=O)NCCC(=O)Nc2ccncc2)c1"                                                                                                  
A1IU2 SMILES           CACTVS               3.385 "Cc1onc(NC(=O)NCCC(=O)Nc2ccncc2)c1"                                                                                                  
A1IU2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(no1)NC(=O)NCCC(=O)Nc2ccncc2"                                                                                                  
A1IU2 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(no1)NC(=O)NCCC(=O)Nc2ccncc2"                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IU2 
_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-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-~{N}-pyridin-4-yl-propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IU2 "Create component" 2024-11-23 PDBE 
A1IU2 "Initial release"  2025-12-03 RCSB 
# 
