data_A1AX6
# 
_chem_comp.id                                    A1AX6 
_chem_comp.name                                  5-bromo-3,3-dimethyl-1,3-dihydro-2H-indol-2-one 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 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                     2024-07-11 
_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                        240.096 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AX6 
_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        7HA1 
_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 
A1AX6 C2  C1  C  0 1 N N N N N N 0.362  -11.595 -23.349 2.330  0.850  -0.000 C2  A1AX6 1  
A1AX6 C3  C2  C  0 1 N N N N N N 1.307  -10.443 -22.968 2.481  1.708  1.257  C3  A1AX6 2  
A1AX6 C1  C3  C  0 1 N N N N N N 1.125  -12.759 -24.003 2.484  1.710  -1.256 C1  A1AX6 3  
A1AX6 C4  C4  C  0 1 N N N N N N -0.343 -12.118 -22.086 3.343  -0.275 0.000  C4  A1AX6 4  
A1AX6 C5  C5  C  0 1 Y N N N N N -1.982 -11.375 -23.492 1.274  -1.219 -0.000 C5  A1AX6 5  
A1AX6 C6  C6  C  0 1 Y N N N N N -3.225 -11.062 -24.013 0.215  -2.125 -0.000 C6  A1AX6 6  
A1AX6 C10 C7  C  0 1 Y N N N N N -0.805 -11.130 -24.191 0.994  0.142  -0.001 C10 A1AX6 7  
A1AX6 C7  C8  C  0 1 Y N N N N N -3.254 -10.483 -25.272 -1.087 -1.669 -0.000 C7  A1AX6 8  
A1AX6 C8  C9  C  0 1 Y N N N N N -2.082 -10.236 -25.956 -1.353 -0.312 -0.001 C8  A1AX6 9  
A1AX6 C9  C10 C  0 1 Y N N N N N -0.836 -10.552 -25.435 -0.305 0.595  -0.001 C9  A1AX6 10 
A1AX6 N1  N1  N  0 1 N N N N N N -1.676 -11.966 -22.255 2.654  -1.428 0.000  N1  A1AX6 11 
A1AX6 O1  O1  O  0 1 N N N N N N 0.209  -12.597 -21.114 4.550  -0.157 0.000  O1  A1AX6 12 
A1AX6 BR1 BR1 BR 0 0 N N N N N N -2.173 -9.430  -27.673 -3.140 0.305  0.000  BR1 A1AX6 13 
A1AX6 H32 H1  H  0 1 N N N N N N 0.728  -9.631  -22.504 3.475  2.155  1.275  H32 A1AX6 14 
A1AX6 H31 H2  H  0 1 N N N N N N 2.061  -10.808 -22.256 1.728  2.496  1.252  H31 A1AX6 15 
A1AX6 H33 H3  H  0 1 N N N N N N 1.808  -10.066 -23.872 2.348  1.084  2.141  H33 A1AX6 16 
A1AX6 H11 H4  H  0 1 N N N N N N 0.419  -13.562 -24.261 3.466  2.183  -1.254 H11 A1AX6 17 
A1AX6 H13 H5  H  0 1 N N N N N N 1.625  -12.403 -24.916 2.386  1.081  -2.141 H13 A1AX6 18 
A1AX6 H12 H6  H  0 1 N N N N N N 1.878  -13.145 -23.300 1.711  2.477  -1.268 H12 A1AX6 19 
A1AX6 H6  H7  H  0 1 N N N N N N -4.133 -11.260 -23.463 0.414  -3.187 -0.000 H6  A1AX6 20 
A1AX6 H7  H8  H  0 1 N N N N N N -4.201 -10.223 -25.721 -1.903 -2.376 0.000  H7  A1AX6 21 
A1AX6 H9  H9  H  0 1 N N N N N N 0.071  -10.352 -25.985 -0.508 1.656  -0.001 H9  A1AX6 22 
A1AX6 HN1 H10 H  0 1 N N N N N N -2.361 -12.241 -21.581 3.068  -2.306 0.001  HN1 A1AX6 23 
# 
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 
A1AX6 C1 C2  SING N N 1  
A1AX6 C2 C3  SING N N 2  
A1AX6 C2 C4  SING N N 3  
A1AX6 C2 C10 SING N N 4  
A1AX6 C4 O1  DOUB N N 5  
A1AX6 C4 N1  SING N N 6  
A1AX6 N1 C5  SING N N 7  
A1AX6 C5 C6  DOUB Y N 8  
A1AX6 C5 C10 SING Y N 9  
A1AX6 C6 C7  SING Y N 10 
A1AX6 C7 C8  DOUB Y N 11 
A1AX6 C8 BR1 SING N N 12 
A1AX6 C8 C9  SING Y N 13 
A1AX6 C9 C10 DOUB Y N 14 
A1AX6 C3 H32 SING N N 15 
A1AX6 C3 H31 SING N N 16 
A1AX6 C3 H33 SING N N 17 
A1AX6 C1 H11 SING N N 18 
A1AX6 C1 H13 SING N N 19 
A1AX6 C1 H12 SING N N 20 
A1AX6 C6 H6  SING N N 21 
A1AX6 C7 H7  SING N N 22 
A1AX6 C9 H9  SING N N 23 
A1AX6 N1 HN1 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 
A1AX6 SMILES           ACDLabs              12.01 "Brc1cc2c(cc1)NC(=O)C2(C)C"                                                     
A1AX6 InChI            InChI                1.06  "InChI=1S/C10H10BrNO/c1-10(2)7-5-6(11)3-4-8(7)12-9(10)13/h3-5H,1-2H3,(H,12,13)" 
A1AX6 InChIKey         InChI                1.06  YCHSJOIHTKPUCQ-UHFFFAOYSA-N                                                     
A1AX6 SMILES_CANONICAL CACTVS               3.385 "CC1(C)C(=O)Nc2ccc(Br)cc12"                                                     
A1AX6 SMILES           CACTVS               3.385 "CC1(C)C(=O)Nc2ccc(Br)cc12"                                                     
A1AX6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(c2cc(ccc2NC1=O)Br)C"                                                       
A1AX6 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(c2cc(ccc2NC1=O)Br)C"                                                       
# 
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 
A1AX6 "SYSTEMATIC NAME" ACDLabs              12.01 5-bromo-3,3-dimethyl-1,3-dihydro-2H-indol-2-one 
A1AX6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-bromanyl-3,3-dimethyl-1~{H}-indol-2-one"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AX6 "Create component" 2024-07-11 RCSB 
A1AX6 "Initial release"  2025-03-26 RCSB 
# 
