data_A1L16
# 
_chem_comp.id                                    A1L16 
_chem_comp.name                                  "(5~{R})-5-propan-2-ylindeno[1,2-b]pyridin-5-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-29 
_chem_comp.pdbx_modified_date                    2024-06-14 
_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                        225.286 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L16 
_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        8ZM1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1L16 C1  C1  C 0 1 Y N N N N N 28.059 -22.370 26.102 1.241  0.366  -0.270 C1  A1L16 1  
A1L16 C2  C2  C 0 1 Y N N N N N 27.009 -21.254 24.343 -1.136 -0.029 -0.289 C2  A1L16 2  
A1L16 C3  C3  C 0 1 N N N N N N 29.413 -20.546 24.882 -0.281 2.154  0.552  C3  A1L16 3  
A1L16 C4  C4  C 0 1 Y N N N N N 26.694 -22.269 26.401 0.991  -0.974 0.011  C4  A1L16 4  
A1L16 C5  C5  C 0 1 Y N N N N N 28.941 -23.008 26.995 2.536  0.838  -0.316 C5  A1L16 5  
A1L16 C6  C6  C 0 1 Y N N N N N 26.048 -21.571 25.302 -0.474 -1.218 -0.001 C6  A1L16 6  
A1L16 C7  C7  C 0 1 Y N N N N N 26.614 -20.570 23.183 -2.515 -0.008 -0.350 C7  A1L16 7  
A1L16 C8  C8  C 0 1 N N N N N N 29.028 -19.481 25.928 -1.701 2.713  0.446  C8  A1L16 8  
A1L16 C9  C9  C 0 1 N N N N N N 30.891 -20.960 25.041 -0.058 1.589  1.956  C9  A1L16 9  
A1L16 C10 C10 C 0 1 Y N N N N N 26.165 -22.793 27.594 2.064  -1.836 0.245  C10 A1L16 10 
A1L16 C11 C11 C 0 1 Y N N N N N 28.424 -23.539 28.199 3.594  -0.022 -0.083 C11 A1L16 11 
A1L16 C12 C12 C 0 1 Y N N N N N 25.245 -20.248 23.065 -3.204 -1.191 -0.118 C12 A1L16 12 
A1L16 C13 C13 C 0 1 Y N N N N N 27.044 -23.433 28.497 3.356  -1.356 0.198  C13 A1L16 13 
A1L16 C14 C14 C 0 1 Y N N N N N 24.357 -20.621 24.099 -2.489 -2.341 0.164  C14 A1L16 14 
A1L16 N   N1  N 0 1 Y N N N N N 24.738 -21.279 25.217 -1.174 -2.329 0.215  N   A1L16 15 
A1L16 C   C15 C 0 1 N N R N N N 28.400 -21.729 24.753 -0.092 1.042  -0.482 C   A1L16 16 
A1L16 O   O1  O 0 1 N N N N N N 28.920 -22.680 23.855 -0.176 1.580  -1.803 O   A1L16 17 
A1L16 H   H1  H 0 1 N N N N N N 29.365 -20.026 23.914 0.438  2.952  0.363  H   A1L16 18 
A1L16 H2  H2  H 0 1 N N N N N N 29.993 -23.090 26.765 2.724  1.878  -0.535 H2  A1L16 19 
A1L16 H3  H3  H 0 1 N N N N N N 27.325 -20.302 22.416 -3.046 0.907  -0.572 H3  A1L16 20 
A1L16 H6  H4  H 0 1 N N N N N N 29.795 -18.692 25.948 -2.420 1.916  0.635  H6  A1L16 21 
A1L16 H4  H5  H 0 1 N N N N N N 28.056 -19.040 25.662 -1.836 3.506  1.183  H4  A1L16 22 
A1L16 H5  H6  H 0 1 N N N N N N 28.958 -19.950 26.920 -1.859 3.116  -0.554 H5  A1L16 23 
A1L16 H9  H7  H 0 1 N N N N N N 31.518 -20.060 25.123 0.953  1.191  2.031  H9  A1L16 24 
A1L16 H7  H8  H 0 1 N N N N N N 31.005 -21.570 25.949 -0.193 2.381  2.692  H7  A1L16 25 
A1L16 H8  H9  H 0 1 N N N N N N 31.204 -21.546 24.164 -0.778 0.792  2.145  H8  A1L16 26 
A1L16 H10 H10 H 0 1 N N N N N N 25.111 -22.708 27.815 1.882  -2.878 0.465  H10 A1L16 27 
A1L16 H11 H11 H 0 1 N N N N N N 29.087 -24.029 28.897 4.608  0.349  -0.119 H11 A1L16 28 
A1L16 H12 H12 H 0 1 N N N N N N 24.880 -19.723 22.195 -4.283 -1.213 -0.156 H12 A1L16 29 
A1L16 H13 H13 H 0 1 N N N N N N 26.661 -23.843 29.420 4.185  -2.024 0.379  H13 A1L16 30 
A1L16 H14 H14 H 0 1 N N N N N N 23.313 -20.366 23.990 -3.019 -3.264 0.346  H14 A1L16 31 
A1L16 H1  H15 H 0 1 N N N N N N 29.123 -22.258 23.028 -0.049 0.924  -2.503 H1  A1L16 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 
A1L16 C   C1  SING N N 1  
A1L16 C2  C   SING N N 2  
A1L16 C3  C   SING N N 3  
A1L16 C   O   SING N N 4  
A1L16 C1  C4  DOUB Y N 5  
A1L16 C1  C5  SING Y N 6  
A1L16 C2  C6  DOUB Y N 7  
A1L16 C7  C2  SING Y N 8  
A1L16 C8  C3  SING N N 9  
A1L16 C9  C3  SING N N 10 
A1L16 C10 C4  SING Y N 11 
A1L16 C4  C6  SING N N 12 
A1L16 C5  C11 DOUB Y N 13 
A1L16 C6  N   SING Y N 14 
A1L16 C12 C7  DOUB Y N 15 
A1L16 C13 C10 DOUB Y N 16 
A1L16 C11 C13 SING Y N 17 
A1L16 N   C14 DOUB Y N 18 
A1L16 C14 C12 SING Y N 19 
A1L16 C3  H   SING N N 20 
A1L16 C5  H2  SING N N 21 
A1L16 C7  H3  SING N N 22 
A1L16 C8  H6  SING N N 23 
A1L16 C8  H4  SING N N 24 
A1L16 C8  H5  SING N N 25 
A1L16 C9  H9  SING N N 26 
A1L16 C9  H7  SING N N 27 
A1L16 C9  H8  SING N N 28 
A1L16 C10 H10 SING N N 29 
A1L16 C11 H11 SING N N 30 
A1L16 C12 H12 SING N N 31 
A1L16 C13 H13 SING N N 32 
A1L16 C14 H14 SING N N 33 
A1L16 O   H1  SING N N 34 
# 
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 
A1L16 InChI            InChI                1.06  "InChI=1S/C15H15NO/c1-10(2)15(17)12-7-4-3-6-11(12)14-13(15)8-5-9-16-14/h3-10,17H,1-2H3/t15-/m1/s1" 
A1L16 InChIKey         InChI                1.06  VQGAKSMYTWYVAJ-OAHLLOKOSA-N                                                                        
A1L16 SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@@]1(O)c2ccccc2c3ncccc13"                                                                  
A1L16 SMILES           CACTVS               3.385 "CC(C)[C]1(O)c2ccccc2c3ncccc13"                                                                    
A1L16 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@]1(c2ccccc2-c3c1cccn3)O"                                                                  
A1L16 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C1(c2ccccc2-c3c1cccn3)O"                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1L16 
_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~{R})-5-propan-2-ylindeno[1,2-b]pyridin-5-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L16 "Create component" 2024-05-29 PDBJ 
A1L16 "Initial release"  2024-06-19 RCSB 
# 
