data_A1IU5
# 
_chem_comp.id                                    A1IU5 
_chem_comp.name                                  "3-[(5-cyclobutyl-1,2-oxazol-3-yl)carbamoylamino]-~{N}-pyridin-4-yl-propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H19 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-25 
_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                        329.354 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IU5 
_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        9HI1 
_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 
A1IU5 C1  C1  C 0 1 N N N N N N -2.814 29.011 -2.618 -3.656 0.444  0.138  C1  A1IU5 1  
A1IU5 C2  C2  C 0 1 N N N N N N -3.054 27.577 -3.072 -2.443 1.337  0.194  C2  A1IU5 2  
A1IU5 C3  C3  C 0 1 N N N N N N -2.355 27.252 -4.338 -1.177 0.484  0.083  C3  A1IU5 3  
A1IU5 C5  C4  C 0 1 Y N N N N N 2.117  25.287 -4.260 3.599  1.061  0.026  C5  A1IU5 4  
A1IU5 C6  C5  C 0 1 Y N N N N N 1.982  23.913 -4.443 3.925  -0.315 -0.107 C6  A1IU5 5  
A1IU5 C7  C6  C 0 1 Y N N N N N 3.212  23.409 -4.303 5.277  -0.329 -0.136 C7  A1IU5 6  
A1IU5 C8  C7  C 0 1 N N N N N N 3.791  22.040 -4.344 6.163  -1.541 -0.266 C8  A1IU5 7  
A1IU5 N1  N1  N 0 1 N N N N N N -0.903 27.199 -4.120 0.002  1.352  0.138  N1  A1IU5 8  
A1IU5 C9  C8  C 0 1 N N N N N N 4.363  21.641 -2.959 7.120  -1.735 0.921  C9  A1IU5 9  
A1IU5 C10 C9  C 0 1 N N N N N N 5.771  21.775 -3.529 8.122  -0.855 0.156  C10 A1IU5 10 
A1IU5 C11 C10 C 0 1 N N N N N N 5.194  21.829 -4.941 7.411  -1.303 -1.132 C11 A1IU5 11 
A1IU5 C12 C11 C 0 1 Y N N N N N -3.571 30.580 -0.821 -6.014 0.166  0.068  C12 A1IU5 12 
A1IU5 C13 C12 C 0 1 Y N N N N N -3.035 31.757 -1.339 -6.018 -1.144 0.543  C13 A1IU5 13 
A1IU5 C14 C13 C 0 1 Y N N N N N -3.169 32.916 -0.618 -7.151 -1.913 0.380  C14 A1IU5 14 
A1IU5 C15 C14 C 0 1 Y N N N N N -4.285 31.829 1.059  -8.257 -0.189 -0.681 C15 A1IU5 15 
A1IU5 C16 C15 C 0 1 Y N N N N N -4.227 30.627 0.407  -7.165 0.645  -0.557 C16 A1IU5 16 
A1IU5 O1  O1  O 0 1 N N N N N N -2.035 29.794 -3.209 -3.521 -0.756 0.025  O1  A1IU5 17 
A1IU5 C4  C16 C 0 1 N N N N N N -0.179 26.089 -4.266 1.237  0.816  0.058  C4  A1IU5 18 
A1IU5 O2  O2  O 0 1 N N N N N N -0.677 24.946 -4.425 1.371  -0.386 -0.059 O2  A1IU5 19 
A1IU5 N2  N2  N 0 1 N N N N N N 1.176  26.288 -4.265 2.322  1.614  0.109  N2  A1IU5 20 
A1IU5 O3  O3  O 0 1 Y N N N N N 4.084  24.436 -4.062 5.676  0.947  -0.028 O3  A1IU5 21 
A1IU5 N3  N3  N 0 1 Y N N N N N 3.347  25.646 -4.012 4.737  1.703  0.061  N3  A1IU5 22 
A1IU5 N4  N4  N 0 1 N N N N N N -3.517 29.350 -1.503 -4.890 0.980  0.218  N4  A1IU5 23 
A1IU5 N5  N5  N 0 1 Y N N N N N -3.781 32.976 0.580  -8.221 -1.424 -0.217 N5  A1IU5 24 
A1IU5 H1  H1  H 0 1 N N N N N N -4.134 27.431 -3.219 -2.476 2.047  -0.632 H1  A1IU5 25 
A1IU5 H2  H2  H 0 1 N N N N N N -2.695 26.895 -2.287 -2.434 1.879  1.140  H2  A1IU5 26 
A1IU5 H3  H3  H 0 1 N N N N N N -2.582 28.026 -5.086 -1.144 -0.226 0.909  H3  A1IU5 27 
A1IU5 H4  H4  H 0 1 N N N N N N -2.703 26.275 -4.704 -1.186 -0.058 -0.862 H4  A1IU5 28 
A1IU5 H5  H5  H 0 1 N N N N N N 1.073  23.369 -4.654 3.250  -1.156 -0.169 H5  A1IU5 29 
A1IU5 H6  H6  H 0 1 N N N N N N 3.075  21.292 -4.715 5.610  -2.442 -0.533 H6  A1IU5 30 
A1IU5 H7  H7  H 0 1 N N N N N N -0.433 28.039 -3.848 -0.105 2.311  0.232  H7  A1IU5 31 
A1IU5 H8  H8  H 0 1 N N N N N N 4.132  22.352 -2.152 6.763  -1.285 1.848  H8  A1IU5 32 
A1IU5 H9  H9  H 0 1 N N N N N N 4.100  20.623 -2.637 7.452  -2.765 1.051  H9  A1IU5 33 
A1IU5 H10 H10 H 0 1 N N N N N N 6.417  20.904 -3.341 8.017  0.209  0.365  H10 A1IU5 34 
A1IU5 H11 H11 H 0 1 N N N N N N 6.294  22.693 -3.222 9.153  -1.201 0.230  H11 A1IU5 35 
A1IU5 H12 H12 H 0 1 N N N N N N 5.306  20.894 -5.510 7.823  -2.214 -1.564 H12 A1IU5 36 
A1IU5 H13 H13 H 0 1 N N N N N N 5.559  22.673 -5.545 7.288  -0.504 -1.863 H13 A1IU5 37 
A1IU5 H14 H14 H 0 1 N N N N N N -2.524 31.757 -2.290 -5.145 -1.551 1.033  H14 A1IU5 38 
A1IU5 H15 H15 H 0 1 N N N N N N -2.763 33.827 -1.032 -7.163 -2.930 0.746  H15 A1IU5 39 
A1IU5 H16 H16 H 0 1 N N N N N N -4.769 31.856 2.024  -9.153 0.174  -1.163 H16 A1IU5 40 
A1IU5 H17 H17 H 0 1 N N N N N N -4.676 29.742 0.832  -7.201 1.655  -0.938 H17 A1IU5 41 
A1IU5 H18 H18 H 0 1 N N N N N N 1.505  27.232 -4.268 2.214  2.574  0.203  H18 A1IU5 42 
A1IU5 H19 H19 H 0 1 N N N N N N -4.076 28.619 -1.112 -4.997 1.930  0.380  H19 A1IU5 43 
# 
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 
A1IU5 C11 C8  SING N N 1  
A1IU5 C11 C10 SING N N 2  
A1IU5 C6  C7  DOUB Y N 3  
A1IU5 C6  C5  SING Y N 4  
A1IU5 O2  C4  DOUB N N 5  
A1IU5 C8  C7  SING N N 6  
A1IU5 C8  C9  SING N N 7  
A1IU5 C3  N1  SING N N 8  
A1IU5 C3  C2  SING N N 9  
A1IU5 C7  O3  SING Y N 10 
A1IU5 C4  N2  SING N N 11 
A1IU5 C4  N1  SING N N 12 
A1IU5 N2  C5  SING N N 13 
A1IU5 C5  N3  DOUB Y N 14 
A1IU5 O3  N3  SING Y N 15 
A1IU5 C10 C9  SING N N 16 
A1IU5 O1  C1  DOUB N N 17 
A1IU5 C2  C1  SING N N 18 
A1IU5 C1  N4  SING N N 19 
A1IU5 N4  C12 SING N N 20 
A1IU5 C13 C12 DOUB Y N 21 
A1IU5 C13 C14 SING Y N 22 
A1IU5 C12 C16 SING Y N 23 
A1IU5 C14 N5  DOUB Y N 24 
A1IU5 C16 C15 DOUB Y N 25 
A1IU5 N5  C15 SING Y N 26 
A1IU5 C2  H1  SING N N 27 
A1IU5 C2  H2  SING N N 28 
A1IU5 C3  H3  SING N N 29 
A1IU5 C3  H4  SING N N 30 
A1IU5 C6  H5  SING N N 31 
A1IU5 C8  H6  SING N N 32 
A1IU5 N1  H7  SING N N 33 
A1IU5 C9  H8  SING N N 34 
A1IU5 C9  H9  SING N N 35 
A1IU5 C10 H10 SING N N 36 
A1IU5 C10 H11 SING N N 37 
A1IU5 C11 H12 SING N N 38 
A1IU5 C11 H13 SING N N 39 
A1IU5 C13 H14 SING N N 40 
A1IU5 C14 H15 SING N N 41 
A1IU5 C15 H16 SING N N 42 
A1IU5 C16 H17 SING N N 43 
A1IU5 N2  H18 SING N N 44 
A1IU5 N4  H19 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 
A1IU5 InChI            InChI                1.06  "InChI=1S/C16H19N5O3/c22-15(19-12-4-7-17-8-5-12)6-9-18-16(23)20-14-10-13(24-21-14)11-2-1-3-11/h4-5,7-8,10-11H,1-3,6,9H2,(H,17,19,22)(H2,18,20,21,23)" 
A1IU5 InChIKey         InChI                1.06  NMBXMVUGPDIKRX-UHFFFAOYSA-N                                                                                                                           
A1IU5 SMILES_CANONICAL CACTVS               3.385 "O=C(CCNC(=O)Nc1cc(on1)C2CCC2)Nc3ccncc3"                                                                                                              
A1IU5 SMILES           CACTVS               3.385 "O=C(CCNC(=O)Nc1cc(on1)C2CCC2)Nc3ccncc3"                                                                                                              
A1IU5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnccc1NC(=O)CCNC(=O)Nc2cc(on2)C3CCC3"                                                                                                              
A1IU5 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnccc1NC(=O)CCNC(=O)Nc2cc(on2)C3CCC3"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IU5 
_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-cyclobutyl-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 
A1IU5 "Create component" 2024-11-25 PDBE 
A1IU5 "Initial release"  2025-12-03 RCSB 
# 
