data_A1CS0
# 
_chem_comp.id                                    A1CS0 
_chem_comp.name                                  "(2-bromo-1,4-phenylene)dimethanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 Br O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-09-10 
_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                        217.060 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CS0 
_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        7IBB 
_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 
A1CS0 C10 C1  C  0 1 N N N N N N 16.478 -11.231 6.146 1.686  -1.810 0.136  C10 A1CS0 1  
A1CS0 O01 O1  O  0 1 N N N N N N 16.389 -15.250 1.087 -4.088 0.861  0.821  O01 A1CS0 2  
A1CS0 C02 C2  C  0 1 N N N N N N 15.267 -15.181 1.925 -3.528 0.608  -0.469 C02 A1CS0 3  
A1CS0 C03 C3  C  0 1 Y N N N N N 15.532 -14.174 3.016 -2.168 -0.022 -0.312 C03 A1CS0 4  
A1CS0 C04 C4  C  0 1 Y N N N N N 16.765 -13.557 3.100 -2.047 -1.398 -0.244 C04 A1CS0 5  
A1CS0 C05 C5  C  0 1 Y N N N N N 17.038 -12.615 4.127 -0.800 -1.976 -0.100 C05 A1CS0 6  
A1CS0 C06 C6  C  0 1 Y N N N N N 16.073 -12.283 5.069 0.327  -1.179 -0.022 C06 A1CS0 7  
A1CS0 C07 C7  C  0 1 Y N N N N N 14.855 -12.914 4.942 0.206  0.197  -0.090 C07 A1CS0 8  
A1CS0 C08 C8  C  0 1 Y N N N N N 14.566 -13.848 3.955 -1.041 0.775  -0.240 C08 A1CS0 9  
A1CS0 BR9 BR1 BR 0 0 N N N N N N 13.450 -12.535 6.179 1.748  1.288  0.017  BR9 A1CS0 10 
A1CS0 O11 O2  O  0 1 N N N N N N 15.365 -10.880 6.958 1.550  -3.232 0.180  O11 A1CS0 11 
A1CS0 H1  H1  H  0 1 N N N N N N 17.269 -11.654 6.783 2.316  -1.532 -0.709 H1  A1CS0 12 
A1CS0 H2  H2  H  0 1 N N N N N N 16.856 -10.328 5.643 2.144  -1.460 1.061  H2  A1CS0 13 
A1CS0 H3  H3  H  0 1 N N N N N N 16.230 -15.883 0.396 -4.965 1.267  0.796  H3  A1CS0 14 
A1CS0 H4  H4  H  0 1 N N N N N N 14.389 -14.870 1.341 -4.180 -0.069 -1.022 H4  A1CS0 15 
A1CS0 H5  H5  H  0 1 N N N N N N 15.079 -16.168 2.372 -3.432 1.547  -1.015 H5  A1CS0 16 
A1CS0 H6  H6  H  0 1 N N N N N N 17.531 -13.794 2.376 -2.927 -2.020 -0.305 H6  A1CS0 17 
A1CS0 H7  H7  H  0 1 N N N N N N 18.011 -12.149 4.176 -0.706 -3.051 -0.047 H7  A1CS0 18 
A1CS0 H8  H8  H  0 1 N N N N N N 13.594 -14.317 3.920 -1.135 1.849  -0.297 H8  A1CS0 19 
A1CS0 H9  H9  H  0 1 N N N N N N 15.634 -10.239 7.606 2.387  -3.705 0.281  H9  A1CS0 20 
# 
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 
A1CS0 O01 C02 SING N N 1  
A1CS0 C02 C03 SING N N 2  
A1CS0 C03 C04 DOUB Y N 3  
A1CS0 C03 C08 SING Y N 4  
A1CS0 C04 C05 SING Y N 5  
A1CS0 C08 C07 DOUB Y N 6  
A1CS0 C05 C06 DOUB Y N 7  
A1CS0 C07 C06 SING Y N 8  
A1CS0 C07 BR9 SING N N 9  
A1CS0 C06 C10 SING N N 10 
A1CS0 C10 O11 SING N N 11 
A1CS0 C10 H1  SING N N 12 
A1CS0 C10 H2  SING N N 13 
A1CS0 O01 H3  SING N N 14 
A1CS0 C02 H4  SING N N 15 
A1CS0 C02 H5  SING N N 16 
A1CS0 C04 H6  SING N N 17 
A1CS0 C05 H7  SING N N 18 
A1CS0 C08 H8  SING N N 19 
A1CS0 O11 H9  SING N N 20 
# 
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 
A1CS0 SMILES           ACDLabs              14.52   "OCc1ccc(cc1Br)CO"                                               
A1CS0 InChI            InChI                1.06    "InChI=1S/C8H9BrO2/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3,10-11H,4-5H2" 
A1CS0 InChIKey         InChI                1.06    KYBPOEADFKOHSI-UHFFFAOYSA-N                                      
A1CS0 SMILES_CANONICAL CACTVS               3.385   "OCc1ccc(CO)c(Br)c1"                                             
A1CS0 SMILES           CACTVS               3.385   "OCc1ccc(CO)c(Br)c1"                                             
A1CS0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1CO)Br)CO"                                             
A1CS0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1CO)Br)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 
A1CS0 "SYSTEMATIC NAME" ACDLabs              14.52   "(2-bromo-1,4-phenylene)dimethanol"            
A1CS0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[3-bromanyl-4-(hydroxymethyl)phenyl]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 
A1CS0 "Create component" 2025-09-10 RCSB 
A1CS0 "Initial release"  2025-10-22 RCSB 
# 
