data_YHE
# 
_chem_comp.id                                    YHE 
_chem_comp.name                                  "(2E)-3-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H15 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-04 
_chem_comp.pdbx_modified_date                    2024-12-06 
_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                        293.317 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YHE 
_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        8V6W 
_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 
YHE C2  C1  C 0 1 Y N N N N N 5.284  26.395 24.079 0.162  1.141  -0.136 C2  YHE 1  
YHE O2  O1  O 0 1 N N N N N N 10.148 21.687 23.378 -6.718 -1.079 0.312  O2  YHE 2  
YHE C4  C2  C 0 1 Y N N N N N 4.902  26.531 22.793 -0.288 2.544  -0.272 C4  YHE 3  
YHE C5  C3  C 0 1 Y N N N N N 5.506  25.866 21.809 -1.720 2.814  -0.257 C5  YHE 4  
YHE C6  C4  C 0 1 Y N N N N N 6.560  25.031 22.069 -2.585 1.783  -0.120 C6  YHE 5  
YHE O1  O2  O 0 1 N N N N N N 9.604  21.339 21.214 -5.032 -2.524 0.414  O1  YHE 6  
YHE C17 C5  C 0 1 N N N N N N 9.474  21.974 22.334 -5.400 -1.370 0.303  C17 YHE 7  
YHE C16 C6  C 0 1 N N N N N N 8.467  23.093 22.378 -4.447 -0.333 0.163  C16 YHE 8  
YHE C15 C7  C 0 1 N N N N N N 8.072  23.948 23.591 -3.125 -0.625 0.153  C15 YHE 9  
YHE C   C8  C 0 1 Y N N N N N 7.009  24.863 23.368 -2.138 0.450  0.008  C   YHE 10 
YHE C1  C9  C 0 1 Y N N N N N 6.318  25.559 24.373 -0.787 0.130  0.001  C1  YHE 11 
YHE N   N1  N 0 1 Y N N N N N 3.898  27.391 22.707 0.811  3.248  -0.381 N   YHE 12 
YHE O   O3  O 0 1 Y N N N N N 3.610  27.813 23.978 1.808  2.563  -0.339 O   YHE 13 
YHE C3  C10 C 0 1 Y N N N N N 4.453  27.205 24.796 1.553  1.253  -0.185 C3  YHE 14 
YHE C7  C11 C 0 1 Y N N N N N 4.377  27.462 26.109 2.537  0.161  -0.090 C7  YHE 15 
YHE C12 C12 C 0 1 Y N N N N N 4.625  26.511 27.110 2.366  -1.007 -0.839 C12 YHE 16 
YHE C11 C13 C 0 1 Y N N N N N 4.493  26.853 28.460 3.292  -2.025 -0.744 C11 YHE 17 
YHE C13 C14 C 0 1 N N N N N N 4.744  25.904 29.442 3.109  -3.284 -1.551 C13 YHE 18 
YHE C10 C15 C 0 1 Y N N N N N 4.100  28.143 28.819 4.389  -1.892 0.090  C10 YHE 19 
YHE C9  C16 C 0 1 Y N N N N N 3.839  29.089 27.831 4.565  -0.738 0.834  C9  YHE 20 
YHE C14 C17 C 0 1 N N N N N N 3.469  30.378 28.185 5.763  -0.604 1.738  C14 YHE 21 
YHE C8  C18 C 0 1 Y N N N N N 3.971  28.748 26.484 3.651  0.290  0.747  C8  YHE 22 
YHE H1  H1  H 0 1 N N N N N N 10.730 20.961 23.190 -7.291 -1.851 0.412  H1  YHE 23 
YHE H2  H2  H 0 1 N N N N N N 5.160  25.987 20.793 -2.086 3.826  -0.353 H2  YHE 24 
YHE H3  H3  H 0 1 N N N N N N 7.042  24.503 21.260 -3.646 1.985  -0.109 H3  YHE 25 
YHE H4  H4  H 0 1 N N N N N N 7.965  23.320 21.449 -4.774 0.692  0.063  H4  YHE 26 
YHE H5  H5  H 0 1 N N N N N N 8.568  23.860 24.546 -2.798 -1.650 0.253  H5  YHE 27 
YHE H6  H6  H 0 1 N N N N N N 6.614  25.428 25.403 -0.472 -0.898 0.107  H6  YHE 28 
YHE H9  H9  H 0 1 N N N N N N 4.920  25.509 26.837 1.511  -1.112 -1.490 H9  YHE 29 
YHE H10 H10 H 0 1 N N N N N N 5.805  25.944 29.729 3.602  -3.172 -2.516 H10 YHE 30 
YHE H11 H11 H 0 1 N N N N N N 4.118  26.113 30.322 3.549  -4.126 -1.015 H11 YHE 31 
YHE H12 H12 H 0 1 N N N N N N 4.507  24.903 29.053 2.046  -3.467 -1.704 H12 YHE 32 
YHE H13 H13 H 0 1 N N N N N N 3.998  28.407 29.861 5.110  -2.692 0.160  H13 YHE 33 
YHE H14 H14 H 0 1 N N N N N N 2.373  30.438 28.261 6.588  -0.155 1.185  H14 YHE 34 
YHE H15 H15 H 0 1 N N N N N N 3.918  30.635 29.156 5.508  0.030  2.588  H15 YHE 35 
YHE H16 H16 H 0 1 N N N N N N 3.822  31.084 27.419 6.061  -1.589 2.097  H16 YHE 36 
YHE H17 H17 H 0 1 N N N N N N 3.758  29.484 25.723 3.792  1.191  1.325  H17 YHE 37 
# 
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 
YHE O1  C17 DOUB N N 1  
YHE C5  C6  DOUB Y N 2  
YHE C5  C4  SING Y N 3  
YHE C6  C   SING Y N 4  
YHE C17 C16 SING N N 5  
YHE C17 O2  SING N N 6  
YHE C16 C15 DOUB N E 7  
YHE N   C4  DOUB Y N 8  
YHE N   O   SING Y N 9  
YHE C4  C2  SING Y N 10 
YHE C   C15 SING N N 11 
YHE C   C1  DOUB Y N 12 
YHE O   C3  SING Y N 13 
YHE C2  C1  SING Y N 14 
YHE C2  C3  DOUB Y N 15 
YHE C3  C7  SING N N 16 
YHE C7  C8  DOUB Y N 17 
YHE C7  C12 SING Y N 18 
YHE C8  C9  SING Y N 19 
YHE C12 C11 DOUB Y N 20 
YHE C9  C14 SING N N 21 
YHE C9  C10 DOUB Y N 22 
YHE C11 C10 SING Y N 23 
YHE C11 C13 SING N N 24 
YHE O2  H1  SING N N 25 
YHE C5  H2  SING N N 26 
YHE C6  H3  SING N N 27 
YHE C16 H4  SING N N 28 
YHE C15 H5  SING N N 29 
YHE C1  H6  SING N N 30 
YHE C12 H9  SING N N 31 
YHE C13 H10 SING N N 32 
YHE C13 H11 SING N N 33 
YHE C13 H12 SING N N 34 
YHE C10 H13 SING N N 35 
YHE C14 H14 SING N N 36 
YHE C14 H15 SING N N 37 
YHE C14 H16 SING N N 38 
YHE C8  H17 SING N N 39 
# 
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 
YHE SMILES           ACDLabs              12.01 "O=C(O)/C=C/c1cc2c(onc2cc1)c1cc(C)cc(C)c1"                                                                           
YHE InChI            InChI                1.06  "InChI=1S/C18H15NO3/c1-11-7-12(2)9-14(8-11)18-15-10-13(4-6-17(20)21)3-5-16(15)19-22-18/h3-10H,1-2H3,(H,20,21)/b6-4+" 
YHE InChIKey         InChI                1.06  GVBOPZONHGVWNG-GQCTYLIASA-N                                                                                          
YHE SMILES_CANONICAL CACTVS               3.385 "Cc1cc(C)cc(c1)c2onc3ccc(/C=C/C(O)=O)cc23"                                                                           
YHE SMILES           CACTVS               3.385 "Cc1cc(C)cc(c1)c2onc3ccc(C=CC(O)=O)cc23"                                                                             
YHE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1)c2c3cc(ccc3no2)/C=C/C(=O)O)C"                                                                           
YHE SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1)c2c3cc(ccc3no2)C=CC(=O)O)C"                                                                             
# 
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 
YHE "SYSTEMATIC NAME" ACDLabs              12.01 "(2E)-3-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid"   
YHE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(~{E})-3-[3-(3,5-dimethylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic 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 
YHE "Create component" 2023-12-04 RCSB 
YHE "Modify formula"   2023-12-12 RCSB 
YHE "Initial release"  2024-12-11 RCSB 
# 
