data_A1EFA
# 
_chem_comp.id                                    A1EFA 
_chem_comp.name                                  6-Quinolinylmethanol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H9 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-08 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        159.185 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EFA 
_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        9KEL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EFA N1  N1  N 0 1 Y N N N N N 38.485 -17.858 25.365 -2.289 -1.111 -0.166 N1  A1EFA 1  
A1EFA C4  C1  C 0 1 Y N N N N N 38.229 -16.453 23.451 0.001  -1.761 0.021  C4  A1EFA 2  
A1EFA C5  C2  C 0 1 Y N N N N N 38.958 -17.431 24.158 -1.003 -0.778 -0.014 C5  A1EFA 3  
A1EFA C6  C3  C 0 1 Y N N N N N 39.188 -18.776 26.000 -3.230 -0.198 -0.199 C6  A1EFA 4  
A1EFA C7  C4  C 0 1 Y N N N N N 40.385 -19.341 25.529 -2.939 1.159  -0.079 C7  A1EFA 5  
A1EFA C8  C5  C 0 1 Y N N N N N 40.864 -18.925 24.331 -1.646 1.568  0.079  C8  A1EFA 6  
A1EFA C10 C6  C 0 1 Y N N N N N 40.580 -17.458 22.355 0.714  0.929  0.273  C10 A1EFA 7  
A1EFA C1  C7  C 0 1 N N N N N N 40.331 -16.000 20.346 3.109  0.320  0.472  C1  A1EFA 8  
A1EFA C2  C8  C 0 1 Y N N N N N 39.866 -16.509 21.683 1.659  -0.051 0.301  C2  A1EFA 9  
A1EFA C3  C9  C 0 1 Y N N N N N 38.674 -16.002 22.246 1.302  -1.391 0.176  C3  A1EFA 10 
A1EFA C9  C10 C 0 1 Y N N N N N 40.145 -17.946 23.607 -0.638 0.585  0.115  C9  A1EFA 11 
A1EFA O1  O1  O 0 1 N N N N N N 41.004 -17.026 19.629 3.703  0.526  -0.811 O1  A1EFA 12 
A1EFA H1  H1  H 0 1 N N N N N N 37.313 -16.060 23.867 -0.258 -2.805 -0.075 H1  A1EFA 13 
A1EFA H2  H2  H 0 1 N N N N N N 38.815 -19.119 26.954 -4.257 -0.507 -0.323 H2  A1EFA 14 
A1EFA H3  H3  H 0 1 N N N N N N 40.910 -20.088 26.106 -3.736 1.887  -0.111 H3  A1EFA 15 
A1EFA H4  H4  H 0 1 N N N N N N 41.781 -19.335 23.935 -1.402 2.616  0.173  H4  A1EFA 16 
A1EFA H5  H5  H 0 1 N N N N N N 41.492 -17.842 21.923 1.002  1.965  0.372  H5  A1EFA 17 
A1EFA H6  H6  H 0 1 N N N N N N 41.018 -15.155 20.500 3.184  1.236  1.059  H6  A1EFA 18 
A1EFA H7  H7  H 0 1 N N N N N N 39.460 -15.663 19.764 3.632  -0.485 0.989  H7  A1EFA 19 
A1EFA H8  H8  H 0 1 N N N N N N 38.110 -15.249 21.715 2.070  -2.150 0.203  H8  A1EFA 20 
A1EFA H9  H9  H 0 1 N N N N N N 41.291 -16.689 18.788 4.639  0.768  -0.777 H9  A1EFA 21 
# 
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 
A1EFA O1  C1  SING N N 1  
A1EFA C1  C2  SING N N 2  
A1EFA C2  C3  DOUB Y N 3  
A1EFA C2  C10 SING Y N 4  
A1EFA C3  C4  SING Y N 5  
A1EFA C10 C9  DOUB Y N 6  
A1EFA C4  C5  DOUB Y N 7  
A1EFA C9  C5  SING Y N 8  
A1EFA C9  C8  SING Y N 9  
A1EFA C5  N1  SING Y N 10 
A1EFA C8  C7  DOUB Y N 11 
A1EFA N1  C6  DOUB Y N 12 
A1EFA C7  C6  SING Y N 13 
A1EFA C4  H1  SING N N 14 
A1EFA C6  H2  SING N N 15 
A1EFA C7  H3  SING N N 16 
A1EFA C8  H4  SING N N 17 
A1EFA C10 H5  SING N N 18 
A1EFA C1  H6  SING N N 19 
A1EFA C1  H7  SING N N 20 
A1EFA C3  H8  SING N N 21 
A1EFA O1  H9  SING N N 22 
# 
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 
A1EFA InChI            InChI                1.06  "InChI=1S/C10H9NO/c12-7-8-3-4-10-9(6-8)2-1-5-11-10/h1-6,12H,7H2" 
A1EFA InChIKey         InChI                1.06  YQEJIIUSNDZIGO-UHFFFAOYSA-N                                      
A1EFA SMILES_CANONICAL CACTVS               3.385 OCc1ccc2ncccc2c1                                                 
A1EFA SMILES           CACTVS               3.385 OCc1ccc2ncccc2c1                                                 
A1EFA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2cc(ccc2nc1)CO"                                             
A1EFA SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2cc(ccc2nc1)CO"                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1EFA 
_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        quinolin-6-ylmethanol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EFA "Create component" 2024-11-08 PDBC 
A1EFA "Initial release"  2025-08-27 RCSB 
# 
