data_A1B04
# 
_chem_comp.id                                    A1B04 
_chem_comp.name                                  "N-[2-(1,3-oxazol-4-yl)ethyl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-19 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        216.236 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B04 
_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        7I32 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1B04 N1  N1  N 0 1 Y N N N N N 10.163 17.421 20.268 3.981  0.515  -0.839 N1  A1B04 1  
A1B04 C4  C1  C 0 1 Y N N N N N 10.370 16.093 18.501 4.387  -0.901 0.754  C4  A1B04 2  
A1B04 C5  C2  C 0 1 Y N N N N N 9.307  17.728 19.361 5.231  0.657  -0.499 C5  A1B04 3  
A1B04 C6  C3  C 0 1 Y N N N N N 9.064  13.092 23.355 -2.741 0.200  0.033  C6  A1B04 4  
A1B04 C7  C4  C 0 1 Y N N N N N 9.354  11.830 22.820 -3.793 1.108  0.165  C7  A1B04 5  
A1B04 C8  C5  C 0 1 Y N N N N N 8.609  10.725 23.195 -5.097 0.661  0.105  C8  A1B04 6  
A1B04 C10 C6  C 0 1 Y N N N N N 7.291  12.101 24.655 -4.324 -1.590 -0.210 C10 A1B04 7  
A1B04 O   O1  O 0 1 N N N N N N 10.080 15.078 24.111 -1.105 1.853  0.262  O   A1B04 8  
A1B04 C   C7  C 0 1 N N N N N N 9.958  14.271 23.190 -1.342 0.672  0.096  C   A1B04 9  
A1B04 C11 C8  C 0 1 Y N N N N N 8.020  13.212 24.270 -3.016 -1.156 -0.152 C11 A1B04 10 
A1B04 C9  C9  C 0 1 Y N N N N N 7.569  10.863 24.108 -5.363 -0.684 -0.084 C9  A1B04 11 
A1B04 N   N2  N 0 1 N N N N N N 10.651 14.366 22.045 -0.328 -0.207 -0.031 N   A1B04 12 
A1B04 C1  C10 C 0 1 N N N N N N 11.691 15.381 21.892 1.059  0.261  0.031  C1  A1B04 13 
A1B04 C2  C11 C 0 1 N N N N N N 11.999 15.697 20.444 2.007  -0.928 -0.140 C2  A1B04 14 
A1B04 C3  C12 C 0 1 Y N N N N N 10.866 16.352 19.718 3.433  -0.447 -0.076 C3  A1B04 15 
A1B04 O1  O2  O 0 1 Y N N N N N 9.357  16.978 18.241 5.510  -0.207 0.485  O1  A1B04 16 
A1B04 H5  H1  H 0 1 N N N N N N 10.712 15.315 17.835 4.274  -1.677 1.497  H5  A1B04 17 
A1B04 H6  H2  H 0 1 N N N N N N 8.596  18.531 19.486 5.927  1.356  -0.939 H6  A1B04 18 
A1B04 H7  H3  H 0 1 N N N N N N 10.162 11.719 22.112 -3.588 2.157  0.313  H7  A1B04 19 
A1B04 H8  H4  H 0 1 N N N N N N 8.836  9.755  22.778 -5.912 1.362  0.207  H8  A1B04 20 
A1B04 H10 H5  H 0 1 N N N N N N 6.502  12.202 25.386 -4.538 -2.638 -0.353 H10 A1B04 21 
A1B04 H11 H6  H 0 1 N N N N N N 7.778  14.180 24.682 -2.206 -1.864 -0.250 H11 A1B04 22 
A1B04 H9  H7  H 0 1 N N N N N N 6.979  10.003 24.389 -6.385 -1.029 -0.130 H9  A1B04 23 
A1B04 H   H8  H 0 1 N N N N N N 10.455 13.738 21.292 -0.516 -1.149 -0.164 H   A1B04 24 
A1B04 H1  H9  H 0 1 N N N N N N 11.356 16.304 22.389 1.235  0.983  -0.766 H1  A1B04 25 
A1B04 H2  H10 H 0 1 N N N N N N 12.610 15.017 22.375 1.240  0.734  0.996  H2  A1B04 26 
A1B04 H3  H11 H 0 1 N N N N N N 12.868 16.371 20.413 1.831  -1.650 0.657  H3  A1B04 27 
A1B04 H4  H12 H 0 1 N N N N N N 12.245 14.757 19.928 1.826  -1.401 -1.105 H4  A1B04 28 
# 
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 
A1B04 C   O   DOUB N N 1  
A1B04 N   C   SING N N 2  
A1B04 C1  N   SING N N 3  
A1B04 C2  C1  SING N N 4  
A1B04 C3  C2  SING N N 5  
A1B04 C3  C4  DOUB Y N 6  
A1B04 C4  O1  SING Y N 7  
A1B04 O1  C5  SING Y N 8  
A1B04 C5  N1  DOUB Y N 9  
A1B04 N1  C3  SING Y N 10 
A1B04 C6  C   SING N N 11 
A1B04 C6  C7  DOUB Y N 12 
A1B04 C7  C8  SING Y N 13 
A1B04 C8  C9  DOUB Y N 14 
A1B04 C9  C10 SING Y N 15 
A1B04 C10 C11 DOUB Y N 16 
A1B04 C11 C6  SING Y N 17 
A1B04 C4  H5  SING N N 18 
A1B04 C5  H6  SING N N 19 
A1B04 C7  H7  SING N N 20 
A1B04 C8  H8  SING N N 21 
A1B04 C10 H10 SING N N 22 
A1B04 C11 H11 SING N N 23 
A1B04 C9  H9  SING N N 24 
A1B04 N   H   SING N N 25 
A1B04 C1  H1  SING N N 26 
A1B04 C1  H2  SING N N 27 
A1B04 C2  H3  SING N N 28 
A1B04 C2  H4  SING N N 29 
# 
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 
A1B04 SMILES           ACDLabs              14.52   "O=C(NCCc1cocn1)c1ccccc1"                                                                     
A1B04 InChI            InChI                1.06    "InChI=1S/C12H12N2O2/c15-12(10-4-2-1-3-5-10)13-7-6-11-8-16-9-14-11/h1-5,8-9H,6-7H2,(H,13,15)" 
A1B04 InChIKey         InChI                1.06    INXUYTDTOJRNGX-UHFFFAOYSA-N                                                                   
A1B04 SMILES_CANONICAL CACTVS               3.385   "O=C(NCCc1cocn1)c2ccccc2"                                                                     
A1B04 SMILES           CACTVS               3.385   "O=C(NCCc1cocn1)c2ccccc2"                                                                     
A1B04 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C(=O)NCCc2cocn2"                                                                   
A1B04 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C(=O)NCCc2cocn2"                                                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1B04 "SYSTEMATIC NAME" ACDLabs              14.52   "N-[2-(1,3-oxazol-4-yl)ethyl]benzamide"    
A1B04 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[2-(1,3-oxazol-4-yl)ethyl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B04 "Create component" 2025-03-19 RCSB 
A1B04 "Initial release"  2025-04-02 RCSB 
# 
