data_A1AW2
# 
_chem_comp.id                                    A1AW2 
_chem_comp.name                                  "1-[(4-bromophenyl)methyl]-1,4-diazepane" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H17 Br N2" 
_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                        269.181 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AW2 
_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        7HA5 
_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 
A1AW2 C1   C1  C  0 1 Y N N N N N -14.662 -12.804 -10.517 -2.258 0.228  -0.010 C1   A1AW2 1  
A1AW2 C2   C2  C  0 1 Y N N N N N -15.051 -12.158 -11.667 -1.629 0.799  1.082  C2   A1AW2 2  
A1AW2 C3   C3  C  0 1 Y N N N N N -15.555 -10.871 -11.575 -0.339 1.281  0.962  C3   A1AW2 3  
A1AW2 C4   C4  C  0 1 Y N N N N N -15.674 -10.234 -10.348 0.322  1.192  -0.248 C4   A1AW2 4  
A1AW2 C5   C5  C  0 1 N N N N N N -16.226 -8.835  -10.259 1.729  1.718  -0.378 C5   A1AW2 5  
A1AW2 C6   C6  C  0 1 N N N N N N -14.407 -7.459  -11.301 4.059  1.181  0.059  C6   A1AW2 6  
A1AW2 C10  C7  C  0 1 N N N N N N -16.833 -6.880  -11.707 2.641  -0.396 -1.053 C10  A1AW2 7  
A1AW2 C11  C8  C  0 1 Y N N N N N -15.270 -10.913 -9.207  -0.306 0.622  -1.340 C11  A1AW2 8  
A1AW2 C12  C9  C  0 1 Y N N N N N -14.764 -12.200 -9.286  -1.596 0.140  -1.221 C12  A1AW2 9  
A1AW2 C7   C10 C  0 1 N N N N N N -13.650 -7.603  -12.601 4.914  0.327  0.882  C7   A1AW2 10 
A1AW2 C8   C11 C  0 1 N N N N N N -14.181 -6.752  -13.724 5.053  -1.090 0.289  C8   A1AW2 11 
A1AW2 C9   C12 C  0 1 N N N N N N -16.388 -5.935  -12.811 2.818  -1.799 -0.444 C9   A1AW2 12 
A1AW2 N1   N1  N  0 1 N N N N N N -15.828 -7.964  -11.424 2.683  0.647  -0.058 N1   A1AW2 13 
A1AW2 N2   N2  N  0 1 N N N N N N -15.666 -6.685  -13.886 3.864  -1.841 0.605  N2   A1AW2 14 
A1AW2 BR1  BR1 BR 0 0 N N N N N N -13.967 -14.567 -10.630 -4.020 -0.439 0.155  BR1  A1AW2 15 
A1AW2 H2   H1  H  0 1 N N N N N N -14.965 -12.646 -12.626 -2.146 0.868  2.028  H2   A1AW2 16 
A1AW2 H3   H2  H  0 1 N N N N N N -15.860 -10.355 -12.473 0.152  1.727  1.815  H3   A1AW2 17 
A1AW2 H52  H3  H  0 1 N N N N N N -17.324 -8.894  -10.226 1.896  2.060  -1.399 H52  A1AW2 18 
A1AW2 H53  H4  H  0 1 N N N N N N -15.855 -8.371  -9.333  1.871  2.550  0.312  H53  A1AW2 19 
A1AW2 H62  H5  H  0 1 N N N N N N -14.429 -6.397  -11.017 4.017  2.174  0.506  H62  A1AW2 20 
A1AW2 H63  H6  H  0 1 N N N N N N -13.889 -8.036  -10.521 4.493  1.260  -0.938 H63  A1AW2 21 
A1AW2 H102 H7  H  0 0 N N N N N N -17.781 -7.350  -12.008 3.437  -0.224 -1.778 H102 A1AW2 22 
A1AW2 H103 H8  H  0 0 N N N N N N -16.989 -6.297  -10.787 1.681  -0.354 -1.567 H103 A1AW2 23 
A1AW2 H11  H9  H  0 1 N N N N N N -15.351 -10.431 -8.244  0.212  0.553  -2.285 H11  A1AW2 24 
A1AW2 H12  H10 H  0 1 N N N N N N -14.454 -12.722 -8.393  -2.086 -0.306 -2.074 H12  A1AW2 25 
A1AW2 H73  H11 H  0 1 N N N N N N -12.602 -7.323  -12.422 5.903  0.780  0.955  H73  A1AW2 26 
A1AW2 H72  H12 H  0 1 N N N N N N -13.700 -8.656  -12.914 4.485  0.253  1.881  H72  A1AW2 27 
A1AW2 H83  H13 H  0 1 N N N N N N -13.819 -5.726  -13.562 5.167  -1.024 -0.794 H83  A1AW2 28 
A1AW2 H82  H14 H  0 1 N N N N N N -13.763 -7.144  -14.663 5.924  -1.583 0.721  H82  A1AW2 29 
A1AW2 H93  H15 H  0 1 N N N N N N -15.716 -5.174  -12.387 1.870  -2.116 -0.010 H93  A1AW2 30 
A1AW2 H92  H16 H  0 1 N N N N N N -17.272 -5.443  -13.244 3.091  -2.495 -1.238 H92  A1AW2 31 
A1AW2 HN23 H18 H  0 0 N N N N N N -15.863 -6.240  -14.760 4.092  -2.793 0.851  HN23 A1AW2 32 
# 
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 
A1AW2 BR1 C1   SING N N 1  
A1AW2 C1  C2   DOUB Y N 2  
A1AW2 C1  C12  SING Y N 3  
A1AW2 C2  C3   SING Y N 4  
A1AW2 C3  C4   DOUB Y N 5  
A1AW2 C4  C5   SING N N 6  
A1AW2 C4  C11  SING Y N 7  
A1AW2 C5  N1   SING N N 8  
A1AW2 N1  C6   SING N N 9  
A1AW2 N1  C10  SING N N 10 
A1AW2 C6  C7   SING N N 11 
A1AW2 C7  C8   SING N N 12 
A1AW2 C8  N2   SING N N 13 
A1AW2 N2  C9   SING N N 14 
A1AW2 C9  C10  SING N N 15 
A1AW2 C11 C12  DOUB Y N 16 
A1AW2 C2  H2   SING N N 17 
A1AW2 C3  H3   SING N N 18 
A1AW2 C5  H52  SING N N 19 
A1AW2 C5  H53  SING N N 20 
A1AW2 C6  H62  SING N N 21 
A1AW2 C6  H63  SING N N 22 
A1AW2 C10 H102 SING N N 23 
A1AW2 C10 H103 SING N N 24 
A1AW2 C11 H11  SING N N 25 
A1AW2 C12 H12  SING N N 26 
A1AW2 C7  H73  SING N N 27 
A1AW2 C7  H72  SING N N 28 
A1AW2 C8  H83  SING N N 29 
A1AW2 C8  H82  SING N N 30 
A1AW2 C9  H93  SING N N 31 
A1AW2 C9  H92  SING N N 32 
A1AW2 N2  HN23 SING N N 33 
# 
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 
A1AW2 SMILES           ACDLabs              12.01 "Brc1ccc(CN2CCCNCC2)cc1"                                                           
A1AW2 InChI            InChI                1.06  "InChI=1S/C12H17BrN2/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10H2" 
A1AW2 InChIKey         InChI                1.06  PUTBARDRYLXING-UHFFFAOYSA-N                                                        
A1AW2 SMILES_CANONICAL CACTVS               3.385 "Brc1ccc(CN2CCCNCC2)cc1"                                                           
A1AW2 SMILES           CACTVS               3.385 "Brc1ccc(CN2CCCNCC2)cc1"                                                           
A1AW2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CN2CCCNCC2)Br"                                                           
A1AW2 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CN2CCCNCC2)Br"                                                           
# 
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 
A1AW2 "SYSTEMATIC NAME" ACDLabs              12.01 "1-[(4-bromophenyl)methyl]-1,4-diazepane" 
A1AW2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(4-bromophenyl)methyl]-1,4-diazepane" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AW2 "Create component" 2024-07-10 RCSB 
A1AW2 "Initial release"  2025-03-26 RCSB 
# 
