data_A1JFA
# 
_chem_comp.id                                    A1JFA 
_chem_comp.name                                  "3-(4-methoxyphenyl)-4-[(1~{S})-1-oxidanylethyl]-1,2-oxazole-5-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H13 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-03 
_chem_comp.pdbx_modified_date                    2025-12-26 
_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                        263.246 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JFA 
_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        9REP 
_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 
A1JFA C10 C1  C 0 1 Y N N N N N -11.152 -7.625  -38.596 2.938  1.106  -0.734 C10 A1JFA 1  
A1JFA C11 C2  C 0 1 Y N N N N N -12.335 -7.696  -39.248 3.869  0.255  -0.155 C11 A1JFA 2  
A1JFA C12 C3  C 0 1 N N N N N N -13.566 -7.331  -41.258 6.090  -0.336 0.450  C12 A1JFA 3  
A1JFA C13 C4  C 0 1 Y N N N N N -13.441 -8.024  -38.512 3.456  -0.933 0.433  C13 A1JFA 4  
A1JFA C01 C5  C 0 1 Y N N N N N -13.365 -8.264  -37.157 2.120  -1.271 0.443  C01 A1JFA 5  
A1JFA C02 C6  C 0 1 Y N N N N N -12.184 -8.168  -36.483 1.182  -0.418 -0.138 C02 A1JFA 6  
A1JFA C03 C7  C 0 1 Y N N N N N -12.040 -8.444  -35.030 -0.257 -0.779 -0.128 C03 A1JFA 7  
A1JFA C04 C8  C 0 1 Y N N N N N -12.009 -9.182  -32.975 -2.449 -0.709 -0.055 C04 A1JFA 8  
A1JFA C05 C9  C 0 1 N N N N N N -12.006 -9.812  -31.655 -3.864 -0.305 0.030  C05 A1JFA 9  
A1JFA C06 C10 C 0 1 Y N N N N N -12.443 -9.490  -34.230 -1.359 0.113  -0.009 C06 A1JFA 10 
A1JFA C07 C11 C 0 1 N N S N N N -13.257 -10.688 -34.632 -1.330 1.613  0.134  C07 A1JFA 11 
A1JFA C08 C12 C 0 1 N N N N N N -14.721 -10.625 -34.168 -1.651 1.994  1.580  C08 A1JFA 12 
A1JFA C09 C13 C 0 1 Y N N N N N -11.083 -7.838  -37.258 1.600  0.774  -0.727 C09 A1JFA 13 
A1JFA N01 N1  N 0 1 Y N N N N N -11.313 -7.506  -34.326 -0.766 -1.981 -0.232 N01 A1JFA 14 
A1JFA O01 O1  O 0 1 Y N N N N N -11.262 -7.972  -32.948 -1.974 -1.962 -0.192 O01 A1JFA 15 
A1JFA O02 O2  O 0 1 N N N N N N -12.364 -11.136 -31.627 -4.155 0.868  0.155  O02 A1JFA 16 
A1JFA O03 O3  O 0 1 N N N N N N -11.605 -9.181  -30.682 -4.836 -1.237 -0.030 O03 A1JFA 17 
A1JFA O04 O4  O 0 1 N N N N N N -12.314 -7.462  -40.640 5.187  0.585  -0.163 O04 A1JFA 18 
A1JFA O05 O5  O 0 1 N N N N N N -12.649 -11.894 -34.154 -2.301 2.193  -0.739 O05 A1JFA 19 
A1JFA H1  H1  H 0 1 N N N N N N -10.252 -7.396  -39.147 3.261  2.032  -1.187 H1  A1JFA 20 
A1JFA H2  H2  H 0 1 N N N N N N -13.427 -7.153  -42.335 6.027  -1.299 -0.056 H2  A1JFA 21 
A1JFA H3  H3  H 0 1 N N N N N N -14.146 -8.254  -41.111 7.108  0.047  0.374  H3  A1JFA 22 
A1JFA H4  H4  H 0 1 N N N N N N -14.108 -6.483  -40.813 5.826  -0.459 1.500  H4  A1JFA 23 
A1JFA H5  H5  H 0 1 N N N N N N -14.399 -8.097  -39.006 4.183  -1.594 0.882  H5  A1JFA 24 
A1JFA H6  H6  H 0 1 N N N N N N -14.261 -8.534  -36.617 1.799  -2.196 0.900  H6  A1JFA 25 
A1JFA H7  H7  H 0 1 N N N N N N -13.270 -10.722 -35.731 -0.339 1.984  -0.128 H7  A1JFA 26 
A1JFA H8  H8  H 0 1 N N N N N N -15.250 -11.531 -34.498 -0.910 1.551  2.246  H8  A1JFA 27 
A1JFA H9  H9  H 0 1 N N N N N N -14.755 -10.559 -33.070 -1.631 3.079  1.683  H9  A1JFA 28 
A1JFA H10 H10 H 0 1 N N N N N N -15.206 -9.739  -34.604 -2.642 1.623  1.842  H10 A1JFA 29 
A1JFA H11 H11 H 0 1 N N N N N N -10.123 -7.746  -36.773 0.875  1.439  -1.174 H11 A1JFA 30 
A1JFA H12 H12 H 0 1 N N N N N N -11.584 -9.750  -29.922 -5.749 -0.924 0.030  H12 A1JFA 31 
A1JFA H13 H13 H 0 1 N N N N N N -12.465 -11.810 -33.226 -2.159 1.993  -1.674 H13 A1JFA 32 
# 
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 
A1JFA C12 O04 SING N N 1  
A1JFA O04 C11 SING N N 2  
A1JFA C11 C10 DOUB Y N 3  
A1JFA C11 C13 SING Y N 4  
A1JFA C10 C09 SING Y N 5  
A1JFA C13 C01 DOUB Y N 6  
A1JFA C09 C02 DOUB Y N 7  
A1JFA C01 C02 SING Y N 8  
A1JFA C02 C03 SING N N 9  
A1JFA C03 N01 DOUB Y N 10 
A1JFA C03 C06 SING Y N 11 
A1JFA C07 C06 SING N N 12 
A1JFA C07 C08 SING N N 13 
A1JFA C07 O05 SING N N 14 
A1JFA N01 O01 SING Y N 15 
A1JFA C06 C04 DOUB Y N 16 
A1JFA C04 O01 SING Y N 17 
A1JFA C04 C05 SING N N 18 
A1JFA C05 O02 DOUB N N 19 
A1JFA C05 O03 SING N N 20 
A1JFA C10 H1  SING N N 21 
A1JFA C12 H2  SING N N 22 
A1JFA C12 H3  SING N N 23 
A1JFA C12 H4  SING N N 24 
A1JFA C13 H5  SING N N 25 
A1JFA C01 H6  SING N N 26 
A1JFA C07 H7  SING N N 27 
A1JFA C08 H8  SING N N 28 
A1JFA C08 H9  SING N N 29 
A1JFA C08 H10 SING N N 30 
A1JFA C09 H11 SING N N 31 
A1JFA O03 H12 SING N N 32 
A1JFA O05 H13 SING N N 33 
# 
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 
A1JFA InChI            InChI                1.06  "InChI=1S/C13H13NO5/c1-7(15)10-11(14-19-12(10)13(16)17)8-3-5-9(18-2)6-4-8/h3-7,15H,1-2H3,(H,16,17)/t7-/m0/s1" 
A1JFA InChIKey         InChI                1.06  OUKPMYRBFFIDOB-ZETCQYMHSA-N                                                                                   
A1JFA SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)c2noc(C(O)=O)c2[C@H](C)O"                                                                        
A1JFA SMILES           CACTVS               3.385 "COc1ccc(cc1)c2noc(C(O)=O)c2[CH](C)O"                                                                         
A1JFA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1c(noc1C(=O)O)c2ccc(cc2)OC)O"                                                                       
A1JFA SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1c(noc1C(=O)O)c2ccc(cc2)OC)O"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1JFA 
_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-(4-methoxyphenyl)-4-[(1~{S})-1-oxidanylethyl]-1,2-oxazole-5-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JFA "Create component" 2025-06-03 PDBE 
A1JFA "Initial release"  2025-12-31 RCSB 
# 
