data_A1AW7
# 
_chem_comp.id                                    A1AW7 
_chem_comp.name                                  "4-bromo-3-[(dimethylamino)methyl]phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 Br N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-10 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        230.102 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AW7 
_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        7HA7 
_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 
A1AW7 C1   C1  C  0 1 N N N N N N -2.311 -12.634 -20.780 2.503  2.613  -0.159 C1   A1AW7 1  
A1AW7 C2   C2  C  0 1 N N N N N N 0.093  -12.171 -20.914 0.430  2.781  1.080  C2   A1AW7 2  
A1AW7 C3   C3  C  0 1 N N N N N N -0.996 -13.448 -22.727 0.541  1.411  -0.913 C3   A1AW7 3  
A1AW7 C4   C4  C  0 1 Y N N N N N -1.215 -12.275 -23.630 -0.565 0.497  -0.453 C4   A1AW7 4  
A1AW7 C5   C5  C  0 1 Y N N N N N -2.454 -11.696 -23.880 -1.875 0.935  -0.470 C5   A1AW7 5  
A1AW7 C6   C6  C  0 1 Y N N N N N -2.556 -10.605 -24.724 -2.893 0.093  -0.046 C6   A1AW7 6  
A1AW7 O1   O1  O  0 1 N N N N N N -3.816 -10.101 -24.889 -4.182 0.522  -0.062 O1   A1AW7 7  
A1AW7 N1   N1  N  0 1 N N N N N N -0.991 -13.121 -21.260 1.279  1.913  0.253  N1   A1AW7 8  
A1AW7 C7   C7  C  0 1 Y N N N N N -1.421 -10.106 -25.354 -2.592 -1.188 0.394  C7   A1AW7 9  
A1AW7 C8   C8  C  0 1 Y N N N N N -0.180 -10.679 -25.127 -1.281 -1.622 0.410  C8   A1AW7 10 
A1AW7 C9   C9  C  0 1 Y N N N N N -0.096 -11.762 -24.277 -0.268 -0.783 -0.018 C9   A1AW7 11 
A1AW7 BR1  BR1 BR 0 0 N N N N N N 1.585  -12.604 -23.962 1.525  -1.383 -0.003 BR1  A1AW7 12 
A1AW7 HC5  H1  H  0 1 N N N N N N -3.091 -13.360 -21.052 3.030  2.975  0.724  HC5  A1AW7 13 
A1AW7 HC7  H2  H  0 1 N N N N N N -2.283 -12.518 -19.686 3.145  1.927  -0.711 HC7  A1AW7 14 
A1AW7 HC6  H3  H  0 1 N N N N N N -2.535 -11.663 -21.246 2.241  3.457  -0.797 HC6  A1AW7 15 
A1AW7 HC8  H4  H  0 1 N N N N N N 1.054  -12.560 -21.282 0.150  3.667  0.509  HC8  A1AW7 16 
A1AW7 HC9  H5  H  0 1 N N N N N N -0.111 -11.196 -21.381 -0.470 2.238  1.372  HC9  A1AW7 17 
A1AW7 HC10 H6  H  0 0 N N N N N N 0.141  -12.051 -19.822 0.978  3.082  1.973  HC10 A1AW7 18 
A1AW7 HC3  H7  H  0 1 N N N N N N -0.025 -13.899 -22.981 1.220  0.861  -1.564 HC3  A1AW7 19 
A1AW7 HC2  H8  H  0 1 N N N N N N -1.798 -14.177 -22.912 0.113  2.251  -1.462 HC2  A1AW7 20 
A1AW7 HC   H9  H  0 1 N N N N N N -3.340 -12.100 -23.413 -2.107 1.933  -0.812 HC   A1AW7 21 
A1AW7 HO   H10 H  0 1 N N N N N N -3.786 -9.359  -25.481 -4.646 0.341  -0.891 HO   A1AW7 22 
A1AW7 HC1  H12 H  0 1 N N N N N N -1.508 -9.265  -26.026 -3.383 -1.845 0.725  HC1  A1AW7 23 
A1AW7 HC4  H13 H  0 1 N N N N N N 0.704  -10.285 -25.606 -1.047 -2.619 0.752  HC4  A1AW7 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 
A1AW7 C1 N1   SING N N 1  
A1AW7 N1 C2   SING N N 2  
A1AW7 N1 C3   SING N N 3  
A1AW7 C3 C4   SING N N 4  
A1AW7 C4 C5   DOUB Y N 5  
A1AW7 C4 C9   SING Y N 6  
A1AW7 C5 C6   SING Y N 7  
A1AW7 C6 O1   SING N N 8  
A1AW7 C6 C7   DOUB Y N 9  
A1AW7 C7 C8   SING Y N 10 
A1AW7 C8 C9   DOUB Y N 11 
A1AW7 C9 BR1  SING N N 12 
A1AW7 C1 HC5  SING N N 13 
A1AW7 C1 HC7  SING N N 14 
A1AW7 C1 HC6  SING N N 15 
A1AW7 C2 HC8  SING N N 16 
A1AW7 C2 HC9  SING N N 17 
A1AW7 C2 HC10 SING N N 18 
A1AW7 C3 HC3  SING N N 19 
A1AW7 C3 HC2  SING N N 20 
A1AW7 C5 HC   SING N N 21 
A1AW7 O1 HO   SING N N 22 
A1AW7 C7 HC1  SING N N 23 
A1AW7 C8 HC4  SING N N 24 
# 
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 
A1AW7 SMILES           ACDLabs              12.01 "Brc1ccc(O)cc1CN(C)C"                                                 
A1AW7 InChI            InChI                1.06  "InChI=1S/C9H12BrNO/c1-11(2)6-7-5-8(12)3-4-9(7)10/h3-5,12H,6H2,1-2H3" 
A1AW7 InChIKey         InChI                1.06  ZOJBOFJPDLZFEG-UHFFFAOYSA-N                                           
A1AW7 SMILES_CANONICAL CACTVS               3.385 "CN(C)Cc1cc(O)ccc1Br"                                                 
A1AW7 SMILES           CACTVS               3.385 "CN(C)Cc1cc(O)ccc1Br"                                                 
A1AW7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)Cc1cc(ccc1Br)O"                                                 
A1AW7 SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)Cc1cc(ccc1Br)O"                                                 
# 
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 
A1AW7 "SYSTEMATIC NAME" ACDLabs              12.01 "4-bromo-3-[(dimethylamino)methyl]phenol"    
A1AW7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-bromanyl-3-[(dimethylamino)methyl]phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AW7 "Create component" 2024-07-10 RCSB 
A1AW7 "Initial release"  2025-03-26 RCSB 
# 
