data_A1LY3
# 
_chem_comp.id                                    A1LY3 
_chem_comp.name                                  "5-(3-phenylmethoxypropyl)-1H-imidazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-12 
_chem_comp.pdbx_modified_date                    2024-10-11 
_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                        216.279 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LY3 
_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        8YN8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1LY3 C10 C1  C 0 1 N N N N N N 88.220 120.238 121.372 -2.129 1.309  -0.154 C10 A1LY3 1  
A1LY3 C13 C2  C 0 1 Y N N N N N 86.387 122.736 119.177 -5.008 -0.950 -1.083 C13 A1LY3 2  
A1LY3 C15 C3  C 0 1 Y N N N N N 87.124 123.870 121.160 -4.997 -0.672 1.295  C15 A1LY3 3  
A1LY3 C01 C4  C 0 1 N N N N N N 87.779 117.961 121.069 0.268  1.270  -0.160 C01 A1LY3 4  
A1LY3 C02 C5  C 0 1 N N N N N N 86.415 117.893 121.749 1.466  0.325  -0.055 C02 A1LY3 5  
A1LY3 C03 C6  C 0 1 N N N N N N 86.236 116.635 122.593 2.762  1.132  -0.155 C03 A1LY3 6  
A1LY3 C04 C7  C 0 1 Y N N N N N 84.896 115.962 122.306 3.943  0.201  -0.051 C04 A1LY3 7  
A1LY3 C05 C8  C 0 1 Y N N N N N 83.689 116.595 122.071 4.509  -0.493 -1.057 C05 A1LY3 8  
A1LY3 C07 C9  C 0 1 Y N N N N N 83.381 114.480 121.965 5.619  -0.970 0.731  C07 A1LY3 9  
A1LY3 C11 C10 C 0 1 Y N N N N N 87.601 121.538 120.863 -3.338 0.417  -0.045 C11 A1LY3 10 
A1LY3 C12 C11 C 0 1 Y N N N N N 86.950 121.559 119.641 -3.898 -0.131 -1.183 C12 A1LY3 11 
A1LY3 C14 C12 C 0 1 Y N N N N N 86.474 123.891 119.937 -5.557 -1.221 0.157  C14 A1LY3 12 
A1LY3 C16 C13 C 0 1 Y N N N N N 87.688 122.692 121.624 -3.888 0.146  1.195  C16 A1LY3 13 
A1LY3 N06 N1  N 0 1 Y N N N N N 82.787 115.654 121.865 5.530  -1.199 -0.551 N06 A1LY3 14 
A1LY3 N08 N2  N 0 1 Y N N N N N 84.661 114.665 122.231 4.650  -0.097 1.082  N08 A1LY3 15 
A1LY3 O09 O1  O 0 1 N N N N N N 87.888 119.221 120.473 -0.943 0.517  -0.067 O09 A1LY3 16 
A1LY3 H1  H1  H 0 1 N N N N N N 87.821 120.000 122.369 -2.148 1.831  -1.111 H1  A1LY3 17 
A1LY3 H2  H2  H 0 1 N N N N N N 89.313 120.343 121.430 -2.140 2.037  0.657  H2  A1LY3 18 
A1LY3 H3  H3  H 0 1 N N N N N N 85.880 122.754 118.223 -5.448 -1.375 -1.973 H3  A1LY3 19 
A1LY3 H4  H4  H 0 1 N N N N N N 87.191 124.771 121.752 -5.427 -0.883 2.264  H4  A1LY3 20 
A1LY3 H5  H5  H 0 1 N N N N N N 87.857 117.175 120.303 0.306  1.998  0.651  H5  A1LY3 21 
A1LY3 H6  H6  H 0 1 N N N N N N 88.577 117.827 121.814 0.299  1.791  -1.117 H6  A1LY3 22 
A1LY3 H7  H7  H 0 1 N N N N N N 86.303 118.772 122.401 1.435  -0.196 0.902  H7  A1LY3 23 
A1LY3 H8  H8  H 0 1 N N N N N N 85.635 117.910 120.974 1.428  -0.402 -0.866 H8  A1LY3 24 
A1LY3 H9  H9  H 0 1 N N N N N N 87.048 115.930 122.362 2.793  1.653  -1.112 H9  A1LY3 25 
A1LY3 H10 H10 H 0 1 N N N N N N 86.279 116.908 123.658 2.801  1.860  0.656  H10 A1LY3 26 
A1LY3 H11 H11 H 0 1 N N N N N N 83.517 117.661 122.058 4.195  -0.482 -2.091 H11 A1LY3 27 
A1LY3 H12 H12 H 0 1 N N N N N N 82.898 113.521 121.848 6.350  -1.401 1.399  H12 A1LY3 28 
A1LY3 H13 H13 H 0 1 N N N N N N 86.881 120.658 119.050 -3.469 0.080  -2.151 H13 A1LY3 29 
A1LY3 H14 H14 H 0 1 N N N N N N 86.034 124.809 119.575 -6.424 -1.860 0.235  H14 A1LY3 30 
A1LY3 H15 H15 H 0 1 N N N N N N 88.195 122.674 122.578 -3.450 0.575  2.085  H15 A1LY3 31 
A1LY3 H17 H17 H 0 1 N N N N N N 85.340 113.942 122.355 4.482  0.249  1.973  H17 A1LY3 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 
A1LY3 C13 C12 DOUB Y N 1  
A1LY3 C13 C14 SING Y N 2  
A1LY3 C12 C11 SING Y N 3  
A1LY3 C14 C15 DOUB Y N 4  
A1LY3 O09 C01 SING N N 5  
A1LY3 O09 C10 SING N N 6  
A1LY3 C11 C10 SING N N 7  
A1LY3 C11 C16 DOUB Y N 8  
A1LY3 C01 C02 SING N N 9  
A1LY3 C15 C16 SING Y N 10 
A1LY3 C02 C03 SING N N 11 
A1LY3 N06 C07 DOUB Y N 12 
A1LY3 N06 C05 SING Y N 13 
A1LY3 C07 N08 SING Y N 14 
A1LY3 C05 C04 DOUB Y N 15 
A1LY3 N08 C04 SING Y N 16 
A1LY3 C04 C03 SING N N 17 
A1LY3 C10 H1  SING N N 18 
A1LY3 C10 H2  SING N N 19 
A1LY3 C13 H3  SING N N 20 
A1LY3 C15 H4  SING N N 21 
A1LY3 C01 H5  SING N N 22 
A1LY3 C01 H6  SING N N 23 
A1LY3 C02 H7  SING N N 24 
A1LY3 C02 H8  SING N N 25 
A1LY3 C03 H9  SING N N 26 
A1LY3 C03 H10 SING N N 27 
A1LY3 C05 H11 SING N N 28 
A1LY3 C07 H12 SING N N 29 
A1LY3 C12 H13 SING N N 30 
A1LY3 C14 H14 SING N N 31 
A1LY3 C16 H15 SING N N 32 
A1LY3 N08 H17 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 
A1LY3 InChI            InChI                1.06  "InChI=1S/C13H16N2O/c1-2-5-12(6-3-1)10-16-8-4-7-13-9-14-11-15-13/h1-3,5-6,9,11H,4,7-8,10H2,(H,14,15)" 
A1LY3 InChIKey         InChI                1.06  WNWALBVQAAIULR-UHFFFAOYSA-N                                                                           
A1LY3 SMILES_CANONICAL CACTVS               3.385 "C(COCc1ccccc1)Cc2[nH]cnc2"                                                                           
A1LY3 SMILES           CACTVS               3.385 "C(COCc1ccccc1)Cc2[nH]cnc2"                                                                           
A1LY3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COCCCc2cnc[nH]2"                                                                           
A1LY3 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COCCCc2cnc[nH]2"                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1LY3 
_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-(3-phenylmethoxypropyl)-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 
A1LY3 "Create component" 2024-03-12 PDBJ 
A1LY3 "Initial release"  2024-10-16 RCSB 
# 
