data_A1H3S
# 
_chem_comp.id                                    A1H3S 
_chem_comp.name                                  "5-(4-phenoxyphenyl)-1~{H}-imidazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H12 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "LIPID FRAGMENT" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-06 
_chem_comp.pdbx_modified_date                    2024-03-15 
_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                        236.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H3S 
_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        8RX7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H3S C1  C1  C 0 1 Y N N N N N -23.108 2.606  -5.091 -3.317 0.107  -0.025 C1  A1H3S 1  
A1H3S C2  C2  C 0 1 Y N N N N N -23.802 1.822  -4.002 -1.894 -0.295 -0.009 C2  A1H3S 2  
A1H3S C3  C3  C 0 1 Y N N N N N -24.069 0.478  -4.103 -1.227 -0.460 1.206  C3  A1H3S 3  
A1H3S C11 C4  C 0 1 Y N N N N N -21.939 4.094  -6.063 -5.338 0.688  0.600  C11 A1H3S 4  
A1H3S C13 C5  C 0 1 Y N N N N N -26.872 0.128  -0.326 3.020  -0.436 0.017  C13 A1H3S 5  
A1H3S C14 C6  C 0 1 Y N N N N N -28.075 0.195  -0.959 4.368  -0.765 0.015  C14 A1H3S 6  
A1H3S C15 C7  C 0 1 Y N N N N N -29.223 0.590  -0.296 5.322  0.234  -0.010 C15 A1H3S 7  
A1H3S C16 C8  C 0 1 Y N N N N N -29.183 0.930  1.043  4.934  1.561  -0.032 C16 A1H3S 8  
A1H3S C17 C9  C 0 1 Y N N N N N -27.976 0.876  1.701  3.591  1.892  -0.030 C17 A1H3S 9  
A1H3S C18 C10 C 0 1 Y N N N N N -26.839 0.492  1.027  2.634  0.896  -0.005 C18 A1H3S 10 
A1H3S C4  C11 C 0 1 Y N N N N N -24.692 -0.200 -3.091 0.100  -0.835 1.217  C4  A1H3S 11 
A1H3S C5  C12 C 0 1 Y N N N N N -25.122 0.411  -1.939 0.773  -1.048 0.021  C5  A1H3S 12 
A1H3S C6  C13 C 0 1 Y N N N N N -24.911 1.770  -1.836 0.113  -0.885 -1.189 C6  A1H3S 13 
A1H3S C7  C14 C 0 1 Y N N N N N -24.264 2.454  -2.857 -1.215 -0.516 -1.209 C7  A1H3S 14 
A1H3S O8  O1  O 0 1 N N N N N N -25.746 -0.284 -0.977 2.080  -1.417 0.036  O8  A1H3S 15 
A1H3S C9  C15 C 0 1 Y N N N N N -23.109 2.311  -6.382 -4.097 0.295  -1.124 C9  A1H3S 16 
A1H3S N10 N1  N 0 1 Y N N N N N -22.331 3.353  -6.948 -5.319 0.647  -0.705 N10 A1H3S 17 
A1H3S N12 N2  N 0 1 Y N N N N N -22.391 3.673  -4.939 -4.114 0.360  1.068  N12 A1H3S 18 
A1H3S H1  H1  H 0 1 N N N N N N -23.782 -0.053 -4.998 -1.750 -0.293 2.136  H1  A1H3S 19 
A1H3S H2  H2  H 0 1 N N N N N N -21.313 4.963  -6.203 -6.194 0.944  1.207  H2  A1H3S 20 
A1H3S H3  H3  H 0 1 N N N N N N -28.135 -0.067 -2.005 4.672  -1.801 0.033  H3  A1H3S 21 
A1H3S H4  H4  H 0 1 N N N N N N -30.161 0.633  -0.830 6.371  -0.021 -0.012 H4  A1H3S 22 
A1H3S H5  H5  H 0 1 N N N N N N -30.081 1.232  1.562  5.681  2.341  -0.051 H5  A1H3S 23 
A1H3S H6  H6  H 0 1 N N N N N N -27.921 1.135  2.748  3.291  2.929  -0.047 H6  A1H3S 24 
A1H3S H7  H7  H 0 1 N N N N N N -25.897 0.471  1.555  1.585  1.155  -0.004 H7  A1H3S 25 
A1H3S H8  H8  H 0 1 N N N N N N -24.853 -1.262 -3.203 0.616  -0.962 2.157  H8  A1H3S 26 
A1H3S H9  H9  H 0 1 N N N N N N -25.249 2.303  -0.960 0.639  -1.052 -2.118 H9  A1H3S 27 
A1H3S H10 H10 H 0 1 N N N N N N -24.115 3.519  -2.756 -1.729 -0.394 -2.151 H10 A1H3S 28 
A1H3S H11 H11 H 0 1 N N N N N N -23.586 1.480  -6.881 -3.786 0.181  -2.151 H11 A1H3S 29 
A1H3S H12 H12 H 0 1 N N N N N N -22.213 4.112  -4.059 -3.848 0.307  2.000  H12 A1H3S 30 
# 
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 
A1H3S N10 C9  SING Y N 1  
A1H3S N10 C11 DOUB Y N 2  
A1H3S C9  C1  DOUB Y N 3  
A1H3S C11 N12 SING Y N 4  
A1H3S C1  N12 SING Y N 5  
A1H3S C1  C2  SING N N 6  
A1H3S C3  C2  DOUB Y N 7  
A1H3S C3  C4  SING Y N 8  
A1H3S C2  C7  SING Y N 9  
A1H3S C4  C5  DOUB Y N 10 
A1H3S C7  C6  DOUB Y N 11 
A1H3S C5  C6  SING Y N 12 
A1H3S C5  O8  SING N N 13 
A1H3S O8  C13 SING N N 14 
A1H3S C14 C13 DOUB Y N 15 
A1H3S C14 C15 SING Y N 16 
A1H3S C13 C18 SING Y N 17 
A1H3S C15 C16 DOUB Y N 18 
A1H3S C18 C17 DOUB Y N 19 
A1H3S C16 C17 SING Y N 20 
A1H3S C3  H1  SING N N 21 
A1H3S C11 H2  SING N N 22 
A1H3S C14 H3  SING N N 23 
A1H3S C15 H4  SING N N 24 
A1H3S C16 H5  SING N N 25 
A1H3S C17 H6  SING N N 26 
A1H3S C18 H7  SING N N 27 
A1H3S C4  H8  SING N N 28 
A1H3S C6  H9  SING N N 29 
A1H3S C7  H10 SING N N 30 
A1H3S C9  H11 SING N N 31 
A1H3S N12 H12 SING N N 32 
# 
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 
A1H3S InChI            InChI                1.06  "InChI=1S/C15H12N2O/c1-2-4-13(5-3-1)18-14-8-6-12(7-9-14)15-10-16-11-17-15/h1-11H,(H,16,17)" 
A1H3S InChIKey         InChI                1.06  XTRKXONZZLYWMT-UHFFFAOYSA-N                                                                 
A1H3S SMILES_CANONICAL CACTVS               3.385 "[nH]1cncc1c2ccc(Oc3ccccc3)cc2"                                                             
A1H3S SMILES           CACTVS               3.385 "[nH]1cncc1c2ccc(Oc3ccccc3)cc2"                                                             
A1H3S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Oc2ccc(cc2)c3cnc[nH]3"                                                           
A1H3S SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Oc2ccc(cc2)c3cnc[nH]3"                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1H3S 
_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        "5-(4-phenoxyphenyl)-1~{H}-imidazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H3S "Create component" 2024-02-06 PDBE 
A1H3S "Initial release"  2024-03-20 RCSB 
# 
