data_A1D9Q
# 
_chem_comp.id                                    A1D9Q 
_chem_comp.name                                  "(3~{S})-1',1'-bis(chloranyl)-5-methyl-spiro[1~{H}-indole-3,2'-cyclopropane]-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H9 Cl2 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-05 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        242.101 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D9Q 
_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        9IM9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D9Q C2  C1  C  0 1 Y N N N N N 23.476 22.966 28.214 -3.088 -0.618 -0.040 C2  A1D9Q 1  
A1D9Q C4  C2  C  0 1 Y N N N N N 23.655 25.206 27.342 -0.868 0.248  -0.241 C4  A1D9Q 2  
A1D9Q C5  C3  C  0 1 Y N N N N N 24.775 24.841 26.681 -1.299 1.495  0.199  C5  A1D9Q 3  
A1D9Q C6  C4  C  0 1 N N N N N N 24.684 27.075 26.284 0.927  1.818  -0.149 C6  A1D9Q 4  
A1D9Q N1  N1  N  0 1 N N N N N N 25.283 25.909 25.967 -0.228 2.390  0.239  N1  A1D9Q 5  
A1D9Q C1  C5  C  0 1 N N N N N N 22.755 21.952 29.065 -4.059 -1.763 -0.170 C1  A1D9Q 6  
A1D9Q C3  C6  C  0 1 Y N N N N N 23.000 24.270 28.112 -1.753 -0.800 -0.360 C3  A1D9Q 7  
A1D9Q O1  O1  O  0 1 N N N N N N 25.110 28.220 26.059 2.014  2.353  -0.213 O1  A1D9Q 8  
A1D9Q C7  C7  C  0 1 N N S N N N 23.417 26.670 27.069 0.608  0.387  -0.499 C7  A1D9Q 9  
A1D9Q C8  C8  C  0 1 N N N N N N 22.879 27.726 27.998 1.301  -0.331 -1.651 C8  A1D9Q 10 
A1D9Q C9  C9  C  0 1 N N N N N N 22.054 27.276 26.857 1.582  -0.747 -0.204 C9  A1D9Q 11 
A1D9Q CL1 CL1 CL 0 0 N N N N N N 20.534 26.472 27.221 0.890  -2.313 0.361  CL1 A1D9Q 12 
A1D9Q CL2 CL2 CL 0 0 N N N N N N 21.853 28.348 25.476 3.185  -0.308 0.494  CL2 A1D9Q 13 
A1D9Q C10 C10 C  0 1 Y N N N N N 25.277 23.557 26.752 -2.644 1.671  0.514  C10 A1D9Q 14 
A1D9Q C11 C11 C  0 1 Y N N N N N 24.625 22.613 27.526 -3.529 0.619  0.393  C11 A1D9Q 15 
A1D9Q H1  H1  H  0 1 N N N N N N 26.014 25.827 25.290 -0.306 3.315  0.521  H1  A1D9Q 16 
A1D9Q H2  H2  H  0 1 N N N N N N 23.155 21.981 30.089 -4.097 -2.314 0.770  H2  A1D9Q 17 
A1D9Q H3  H3  H  0 1 N N N N N N 21.681 22.187 29.085 -5.050 -1.374 -0.404 H3  A1D9Q 18 
A1D9Q H4  H4  H  0 1 N N N N N N 22.902 20.947 28.642 -3.731 -2.428 -0.968 H4  A1D9Q 19 
A1D9Q H5  H5  H  0 1 N N N N N N 22.104 24.552 28.644 -1.407 -1.763 -0.703 H5  A1D9Q 20 
A1D9Q H6  H6  H  0 1 N N N N N N 23.317 28.735 27.993 0.698  -1.003 -2.260 H6  A1D9Q 21 
A1D9Q H7  H7  H  0 1 N N N N N N 22.589 27.457 29.024 2.086  0.209  -2.181 H7  A1D9Q 22 
A1D9Q H8  H8  H  0 1 N N N N N N 26.171 23.291 26.208 -2.996 2.633  0.858  H8  A1D9Q 23 
A1D9Q H9  H9  H  0 1 N N N N N N 25.010 21.606 27.593 -4.571 0.762  0.638  H9  A1D9Q 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 
A1D9Q CL2 C9  SING N N 1  
A1D9Q N1  C6  SING N N 2  
A1D9Q N1  C5  SING N N 3  
A1D9Q O1  C6  DOUB N N 4  
A1D9Q C6  C7  SING N N 5  
A1D9Q C5  C10 DOUB Y N 6  
A1D9Q C5  C4  SING Y N 7  
A1D9Q C10 C11 SING Y N 8  
A1D9Q C9  C7  SING N N 9  
A1D9Q C9  CL1 SING N N 10 
A1D9Q C9  C8  SING N N 11 
A1D9Q C7  C4  SING N N 12 
A1D9Q C7  C8  SING N N 13 
A1D9Q C4  C3  DOUB Y N 14 
A1D9Q C11 C2  DOUB Y N 15 
A1D9Q C3  C2  SING Y N 16 
A1D9Q C2  C1  SING N N 17 
A1D9Q N1  H1  SING N N 18 
A1D9Q C1  H2  SING N N 19 
A1D9Q C1  H3  SING N N 20 
A1D9Q C1  H4  SING N N 21 
A1D9Q C3  H5  SING N N 22 
A1D9Q C8  H6  SING N N 23 
A1D9Q C8  H7  SING N N 24 
A1D9Q C10 H8  SING N N 25 
A1D9Q C11 H9  SING N N 26 
# 
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 
A1D9Q InChI            InChI                1.06  "InChI=1S/C11H9Cl2NO/c1-6-2-3-8-7(4-6)10(9(15)14-8)5-11(10,12)13/h2-4H,5H2,1H3,(H,14,15)/t10-/m0/s1" 
A1D9Q InChIKey         InChI                1.06  ZLVLBGNQLFDEAB-JTQLQIEISA-N                                                                          
A1D9Q SMILES_CANONICAL CACTVS               3.385 "Cc1ccc2NC(=O)[C@]3(CC3(Cl)Cl)c2c1"                                                                  
A1D9Q SMILES           CACTVS               3.385 "Cc1ccc2NC(=O)[C]3(CC3(Cl)Cl)c2c1"                                                                   
A1D9Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)[C@@]3(CC3(Cl)Cl)C(=O)N2"                                                               
A1D9Q SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)C3(CC3(Cl)Cl)C(=O)N2"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1D9Q 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(3~{S})-1',1'-bis(chloranyl)-5-methyl-spiro[1~{H}-indole-3,2'-cyclopropane]-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 
A1D9Q "Create component"   2024-07-05 PDBC 
A1D9Q "Modify coordinates" 2024-08-05 PDBC 
A1D9Q "Initial release"    2025-05-14 RCSB 
# 
