data_A1CEJ
# 
_chem_comp.id                                    A1CEJ 
_chem_comp.name                                  3-methylnaphthalen-2-ol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H10 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-28 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        158.196 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CEJ 
_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        7IB9 
_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 
A1CEJ C10 C1  C 0 1 Y N N N N N 16.979 -11.891 4.987 -0.521 1.392  0.014  C10 A1CEJ 1  
A1CEJ C01 C2  C 0 1 N N N N N N 13.464 -12.833 6.150 -3.000 -1.453 0.008  C01 A1CEJ 2  
A1CEJ C02 C3  C 0 1 Y N N N N N 14.714 -12.796 5.344 -1.690 -0.709 0.006  C02 A1CEJ 3  
A1CEJ C03 C4  C 0 1 Y N N N N N 14.876 -13.564 4.219 -0.523 -1.406 -0.007 C03 A1CEJ 4  
A1CEJ C04 C5  C 0 1 Y N N N N N 16.071 -13.539 3.431 0.702  -0.715 0.002  C04 A1CEJ 5  
A1CEJ C05 C6  C 0 1 Y N N N N N 16.230 -14.353 2.251 1.926  -1.404 -0.007 C05 A1CEJ 6  
A1CEJ C06 C7  C 0 1 Y N N N N N 17.379 -14.313 1.505 3.094  -0.704 -0.009 C06 A1CEJ 7  
A1CEJ C07 C8  C 0 1 Y N N N N N 18.440 -13.461 1.887 3.095  0.690  -0.004 C07 A1CEJ 8  
A1CEJ C08 C9  C 0 1 Y N N N N N 18.309 -12.670 2.991 1.928  1.391  0.004  C08 A1CEJ 9  
A1CEJ C09 C10 C 0 1 Y N N N N N 17.109 -12.701 3.802 0.703  0.702  0.007  C09 A1CEJ 10 
A1CEJ C11 C11 C 0 1 Y N N N N N 15.822 -11.924 5.715 -1.692 0.690  0.016  C11 A1CEJ 11 
A1CEJ O12 O1  O 0 1 N N N N N N 15.644 -11.173 6.832 -2.875 1.359  0.029  O12 A1CEJ 12 
A1CEJ H1  H1  H 0 1 N N N N N N 17.796 -11.258 5.300 -0.535 2.472  0.023  H1  A1CEJ 13 
A1CEJ H2  H2  H 0 1 N N N N N N 13.553 -13.603 6.931 -3.322 -1.625 -1.019 H2  A1CEJ 14 
A1CEJ H3  H3  H 0 1 N N N N N N 13.301 -11.852 6.619 -2.873 -2.411 0.514  H3  A1CEJ 15 
A1CEJ H4  H4  H 0 1 N N N N N N 12.613 -13.072 5.496 -3.753 -0.863 0.531  H4  A1CEJ 16 
A1CEJ H5  H5  H 0 1 N N N N N N 14.069 -14.214 3.915 -0.536 -2.486 -0.016 H5  A1CEJ 17 
A1CEJ H6  H6  H 0 1 N N N N N N 15.426 -15.008 1.949 1.942  -2.484 -0.010 H6  A1CEJ 18 
A1CEJ H7  H7  H 0 1 N N N N N N 17.474 -14.932 0.625 4.034  -1.236 -0.015 H7  A1CEJ 19 
A1CEJ H8  H8  H 0 1 N N N N N N 19.351 -13.436 1.307 4.035  1.221  -0.005 H8  A1CEJ 20 
A1CEJ H9  H9  H 0 1 N N N N N N 19.116 -12.007 3.266 1.944  2.471  0.008  H9  A1CEJ 21 
A1CEJ H10 H10 H 0 1 N N N N N N 14.780 -11.337 7.190 -3.223 1.559  -0.850 H10 A1CEJ 22 
# 
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 
A1CEJ C06 C07 DOUB Y N 1  
A1CEJ C06 C05 SING Y N 2  
A1CEJ C07 C08 SING Y N 3  
A1CEJ C05 C04 DOUB Y N 4  
A1CEJ C08 C09 DOUB Y N 5  
A1CEJ C04 C09 SING Y N 6  
A1CEJ C04 C03 SING Y N 7  
A1CEJ C09 C10 SING Y N 8  
A1CEJ C03 C02 DOUB Y N 9  
A1CEJ C10 C11 DOUB Y N 10 
A1CEJ C02 C11 SING Y N 11 
A1CEJ C02 C01 SING N N 12 
A1CEJ C11 O12 SING N N 13 
A1CEJ C10 H1  SING N N 14 
A1CEJ C01 H2  SING N N 15 
A1CEJ C01 H3  SING N N 16 
A1CEJ C01 H4  SING N N 17 
A1CEJ C03 H5  SING N N 18 
A1CEJ C05 H6  SING N N 19 
A1CEJ C06 H7  SING N N 20 
A1CEJ C07 H8  SING N N 21 
A1CEJ C08 H9  SING N N 22 
A1CEJ O12 H10 SING N N 23 
# 
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 
A1CEJ SMILES           ACDLabs              14.52   Cc1cc2ccccc2cc1O                                                
A1CEJ InChI            InChI                1.06    "InChI=1S/C11H10O/c1-8-6-9-4-2-3-5-10(9)7-11(8)12/h2-7,12H,1H3" 
A1CEJ InChIKey         InChI                1.06    MYRXDLASSYFCAC-UHFFFAOYSA-N                                     
A1CEJ SMILES_CANONICAL CACTVS               3.385   Cc1cc2ccccc2cc1O                                                
A1CEJ SMILES           CACTVS               3.385   Cc1cc2ccccc2cc1O                                                
A1CEJ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 Cc1cc2ccccc2cc1O                                                
A1CEJ SMILES           "OpenEye OEToolkits" 3.1.0.0 Cc1cc2ccccc2cc1O                                                
# 
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 
A1CEJ "SYSTEMATIC NAME" ACDLabs              14.52   3-methylnaphthalen-2-ol 
A1CEJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 3-methylnaphthalen-2-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 
A1CEJ "Create component" 2025-05-28 RCSB 
A1CEJ "Initial release"  2025-10-22 RCSB 
# 
