data_A1BC3
# 
_chem_comp.id                                    A1BC3 
_chem_comp.name                                  "(2-methylquinolin-4-yl)methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-10 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        173.211 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BC3 
_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        7HJP 
_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 
A1BC3 C3  C1  C 0 1 Y N N N N N -0.888 -2.285 -0.045 1.713  -0.356 -0.002 C3  A1BC3 1  
A1BC3 C6  C2  C 0 1 Y N N N N N -1.197 0.133  0.212  -0.514 0.482  0.008  C6  A1BC3 2  
A1BC3 C9  C3  C 0 1 Y N N N N N -0.064 2.573  1.069  -3.233 -0.048 -0.012 C9  A1BC3 3  
A1BC3 C1  C4  C 0 1 N N N N N N 1.302  -3.424 0.710  2.132  -2.822 -0.000 C1  A1BC3 4  
A1BC3 C10 C5  C 0 1 Y N N N N N 0.613  1.447  1.192  -2.365 -1.097 0.005  C10 A1BC3 5  
A1BC3 C11 C6  C 0 1 Y N N N N N 0.161  0.174  0.784  -0.980 -0.856 -0.001 C11 A1BC3 6  
A1BC3 C2  C7  C 0 1 Y N N N N N 0.436  -2.167 0.548  1.189  -1.646 -0.001 C2  A1BC3 7  
A1BC3 C4  C8  C 0 1 Y N N N N N -1.653 -1.165 -0.191 0.874  0.721  0.002  C4  A1BC3 8  
A1BC3 C5  C9  C 0 1 N N N N N N -3.055 -1.220 -0.801 1.417  2.127  0.001  C5  A1BC3 9  
A1BC3 C7  C10 C 0 1 Y N N N N N -1.852 1.379  0.115  -1.438 1.539  0.007  C7  A1BC3 10 
A1BC3 C8  C11 C 0 1 Y N N N N N -1.363 2.559  0.502  -2.772 1.266  -0.003 C8  A1BC3 11 
A1BC3 N1  N1  N 0 1 Y N N N N N 0.888  -1.003 0.929  -0.104 -1.866 -0.000 N1  A1BC3 12 
A1BC3 O1  O1  O 0 1 N N N N N N -3.684 -2.405 -0.598 2.845  2.086  -0.004 O1  A1BC3 13 
A1BC3 H4  H1  H 0 1 N N N N N N -1.260 -3.247 -0.365 2.783  -0.207 -0.002 H4  A1BC3 14 
A1BC3 H10 H2  H 0 1 N N N N N N 0.371  3.504  1.400  -4.296 -0.239 -0.007 H10 A1BC3 15 
A1BC3 H2  H3  H 0 1 N N N N N N 2.266  -3.150 1.163  2.359  -3.104 1.028  H2  A1BC3 16 
A1BC3 H3  H4  H 0 1 N N N N N N 0.784  -4.145 1.359  1.665  -3.662 -0.513 H3  A1BC3 17 
A1BC3 H1  H5  H 0 1 N N N N N N 1.477  -3.878 -0.276 3.053  -2.548 -0.514 H1  A1BC3 18 
A1BC3 H11 H6  H 0 1 N N N N N N 1.593  1.504  1.642  -2.739 -2.110 0.023  H11 A1BC3 19 
A1BC3 H6  H7  H 0 1 N N N N N N -2.971 -1.051 -1.885 1.065  2.652  -0.887 H6  A1BC3 20 
A1BC3 H5  H8  H 0 1 N N N N N N -3.663 -0.421 -0.351 1.072  2.650  0.893  H5  A1BC3 21 
A1BC3 H8  H9  H 0 1 N N N N N N -2.843 1.378  -0.313 -1.093 2.562  0.014  H8  A1BC3 22 
A1BC3 H9  H10 H 0 1 N N N N N N -1.935 3.468  0.388  -3.482 2.080  -0.004 H9  A1BC3 23 
A1BC3 H7  H11 H 0 1 N N N N N N -4.546 -2.379 -0.997 3.264  2.957  -0.005 H7  A1BC3 24 
# 
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 
A1BC3 C5  O1  SING N N 1  
A1BC3 C5  C4  SING N N 2  
A1BC3 C4  C3  DOUB Y N 3  
A1BC3 C4  C6  SING Y N 4  
A1BC3 C3  C2  SING Y N 5  
A1BC3 C7  C6  DOUB Y N 6  
A1BC3 C7  C8  SING Y N 7  
A1BC3 C6  C11 SING Y N 8  
A1BC3 C8  C9  DOUB Y N 9  
A1BC3 C2  C1  SING N N 10 
A1BC3 C2  N1  DOUB Y N 11 
A1BC3 C11 N1  SING Y N 12 
A1BC3 C11 C10 DOUB Y N 13 
A1BC3 C9  C10 SING Y N 14 
A1BC3 C3  H4  SING N N 15 
A1BC3 C9  H10 SING N N 16 
A1BC3 C1  H2  SING N N 17 
A1BC3 C1  H3  SING N N 18 
A1BC3 C1  H1  SING N N 19 
A1BC3 C10 H11 SING N N 20 
A1BC3 C5  H6  SING N N 21 
A1BC3 C5  H5  SING N N 22 
A1BC3 C7  H8  SING N N 23 
A1BC3 C8  H9  SING N N 24 
A1BC3 O1  H7  SING N N 25 
# 
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 
A1BC3 SMILES           ACDLabs              14.52   "OCc1cc(C)nc2ccccc12"                                                    
A1BC3 InChI            InChI                1.06    "InChI=1S/C11H11NO/c1-8-6-9(7-13)10-4-2-3-5-11(10)12-8/h2-6,13H,7H2,1H3" 
A1BC3 InChIKey         InChI                1.06    MNDWQNXETQDJMZ-UHFFFAOYSA-N                                              
A1BC3 SMILES_CANONICAL CACTVS               3.385   "Cc1cc(CO)c2ccccc2n1"                                                    
A1BC3 SMILES           CACTVS               3.385   "Cc1cc(CO)c2ccccc2n1"                                                    
A1BC3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(c2ccccc2n1)CO"                                                    
A1BC3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(c2ccccc2n1)CO"                                                    
# 
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 
A1BC3 "SYSTEMATIC NAME" ACDLabs              14.52   "(2-methylquinolin-4-yl)methanol" 
A1BC3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2-methylquinolin-4-yl)methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BC3 "Create component" 2024-10-10 RCSB 
A1BC3 "Initial release"  2025-08-20 RCSB 
# 
