data_YHN
# 
_chem_comp.id                                    YHN 
_chem_comp.name                                  "3-(3,5-dimethylphenyl)-2,1-benzoxazole-5-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 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                        267.279 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YHN 
_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        8V6Y 
_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 
YHN C2  C1  C 0 1 Y N N N N N 4.351 28.028 28.999 -4.016 1.172  0.066  C2  YHN 1  
YHN C3  C2  C 0 1 Y N N N N N 4.138 29.020 28.046 -2.950 1.604  -0.703 C3  YHN 2  
YHN C4  C3  C 0 1 N N N N N N 3.766 30.305 28.456 -3.032 2.922  -1.430 C4  YHN 3  
YHN C5  C4  C 0 1 Y N N N N N 4.270 28.722 26.682 -1.812 0.832  -0.807 C5  YHN 4  
YHN C6  C5  C 0 1 Y N N N N N 4.646 27.444 26.256 -1.738 -0.391 -0.132 C6  YHN 5  
YHN C7  C6  C 0 1 Y N N N N N 4.743 27.222 24.908 -0.526 -1.222 -0.237 C7  YHN 6  
YHN C8  C7  C 0 1 Y N N N N N 5.229 26.608 22.844 1.567  -2.048 -0.310 C8  YHN 7  
YHN C9  C8  C 0 1 Y N N N N N 5.869 25.942 21.842 2.977  -1.993 -0.250 C9  YHN 8  
YHN C10 C9  C 0 1 Y N N N N N 6.890 25.081 22.157 3.595  -0.812 -0.019 C10 YHN 9  
YHN C11 C10 C 0 1 Y N N N N N 7.276 24.862 23.472 2.868  0.383  0.168  C11 YHN 10 
YHN C12 C11 C 0 1 N N N N N N 8.340 23.962 23.756 3.594  1.640  0.416  C12 YHN 11 
YHN C13 C12 C 0 1 Y N N N N N 6.586 25.573 24.452 1.482  0.394  0.120  C13 YHN 12 
YHN C14 C13 C 0 1 Y N N N N N 5.569 26.440 24.153 0.800  -0.799 -0.115 C14 YHN 13 
YHN C1  C14 C 0 1 Y N N N N N 4.716 26.743 28.596 -3.948 -0.034 0.742  C1  YHN 14 
YHN C   C15 C 0 1 N N N N N N 4.925 25.756 29.574 -5.112 -0.492 1.581  C   YHN 15 
YHN C15 C16 C 0 1 Y N N N N N 4.851 26.454 27.237 -2.820 -0.820 0.643  C15 YHN 16 
YHN O   O1  O 0 1 Y N N N N N 3.912 27.880 24.071 -0.467 -2.544 -0.463 O   YHN 17 
YHN N   N1  N 0 1 Y N N N N N 4.235 27.476 22.745 0.662  -2.978 -0.502 N   YHN 18 
YHN O2  O2  O 0 1 N N N N N N 8.989 23.404 22.842 2.978  2.675  0.578  O2  YHN 19 
YHN O1  O3  O 0 1 N N N N N N 8.717 23.713 24.913 4.941  1.643  0.463  O1  YHN 20 
YHN H1  H1  H 0 1 N N N N N N 4.234 28.253 30.049 -4.904 1.782  0.143  H1  YHN 21 
YHN H2  H2  H 0 1 N N N N N N 2.669 30.368 28.516 -2.653 3.716  -0.786 H2  YHN 22 
YHN H3  H3  H 0 1 N N N N N N 4.200 30.514 29.445 -2.432 2.874  -2.339 H3  YHN 23 
YHN H4  H4  H 0 1 N N N N N N 4.136 31.043 27.729 -4.070 3.129  -1.691 H4  YHN 24 
YHN H5  H5  H 0 1 N N N N N N 4.078 29.492 25.949 -0.981 1.170  -1.408 H5  YHN 25 
YHN H6  H6  H 0 1 N N N N N N 5.576 26.090 20.813 3.561  -2.891 -0.388 H6  YHN 26 
YHN H7  H7  H 0 1 N N N N N N 7.405 24.561 21.363 4.674  -0.784 0.025  H7  YHN 27 
YHN H8  H8  H 0 1 N N N N N N 6.864 25.435 25.486 0.937  1.315  0.265  H8  YHN 28 
YHN H9  H9  H 0 1 N N N N N N 5.982 25.760 29.880 -5.793 -1.082 0.968  H9  YHN 29 
YHN H10 H10 H 0 1 N N N N N N 4.290 25.965 30.447 -4.747 -1.102 2.408  H10 YHN 30 
YHN H11 H11 H 0 1 N N N N N N 4.667 24.770 29.160 -5.640 0.377  1.976  H11 YHN 31 
YHN H12 H12 H 0 1 N N N N N N 5.118 25.453 26.932 -2.770 -1.763 1.167  H12 YHN 32 
YHN H13 H13 H 0 1 N N N N N N 9.459 23.120 24.884 5.373  2.492  0.629  H13 YHN 33 
# 
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 
YHN C9  C10 DOUB Y N 1  
YHN C9  C8  SING Y N 2  
YHN C10 C11 SING Y N 3  
YHN N   C8  DOUB Y N 4  
YHN N   O   SING Y N 5  
YHN O2  C12 DOUB N N 6  
YHN C8  C14 SING Y N 7  
YHN C11 C12 SING N N 8  
YHN C11 C13 DOUB Y N 9  
YHN C12 O1  SING N N 10 
YHN O   C7  SING Y N 11 
YHN C14 C13 SING Y N 12 
YHN C14 C7  DOUB Y N 13 
YHN C7  C6  SING N N 14 
YHN C6  C5  DOUB Y N 15 
YHN C6  C15 SING Y N 16 
YHN C5  C3  SING Y N 17 
YHN C15 C1  DOUB Y N 18 
YHN C3  C4  SING N N 19 
YHN C3  C2  DOUB Y N 20 
YHN C1  C2  SING Y N 21 
YHN C1  C   SING N N 22 
YHN C2  H1  SING N N 23 
YHN C4  H2  SING N N 24 
YHN C4  H3  SING N N 25 
YHN C4  H4  SING N N 26 
YHN C5  H5  SING N N 27 
YHN C9  H6  SING N N 28 
YHN C10 H7  SING N N 29 
YHN C13 H8  SING N N 30 
YHN C   H9  SING N N 31 
YHN C   H10 SING N N 32 
YHN C   H11 SING N N 33 
YHN C15 H12 SING N N 34 
YHN O1  H13 SING N N 35 
# 
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 
YHN SMILES           ACDLabs              12.01 "O=C(O)c1cc2c(onc2cc1)c1cc(C)cc(C)c1"                                                                  
YHN InChI            InChI                1.06  "InChI=1S/C16H13NO3/c1-9-5-10(2)7-12(6-9)15-13-8-11(16(18)19)3-4-14(13)17-20-15/h3-8H,1-2H3,(H,18,19)" 
YHN InChIKey         InChI                1.06  QBHYQWOHSDLSMR-UHFFFAOYSA-N                                                                            
YHN SMILES_CANONICAL CACTVS               3.385 "Cc1cc(C)cc(c1)c2onc3ccc(cc23)C(O)=O"                                                                  
YHN SMILES           CACTVS               3.385 "Cc1cc(C)cc(c1)c2onc3ccc(cc23)C(O)=O"                                                                  
YHN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1)c2c3cc(ccc3no2)C(=O)O)C"                                                                  
YHN SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1)c2c3cc(ccc3no2)C(=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 
YHN "SYSTEMATIC NAME" ACDLabs              12.01 "3-(3,5-dimethylphenyl)-2,1-benzoxazole-5-carboxylic acid" 
YHN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(3,5-dimethylphenyl)-2,1-benzoxazole-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 
YHN "Create component" 2023-12-04 RCSB 
YHN "Initial release"  2024-12-11 RCSB 
# 
