data_A1ATB
# 
_chem_comp.id                                    A1ATB 
_chem_comp.name                                  "(propan-2-yl)benzene" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-28 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        120.192 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ATB 
_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        9BZV 
_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 
A1ATB C01  C1  C 0 1 N N N N N N -11.575 2.298  -0.355 -2.306 0.170  1.247  C01  A1ATB 1  
A1ATB C02  C2  C 0 1 N N N N N N -10.872 1.000  0.037  -1.684 -0.466 0.002  C02  A1ATB 2  
A1ATB C03  C3  C 0 1 N N N N N N -10.912 0.001  -1.111 -2.306 0.152  -1.251 C03  A1ATB 3  
A1ATB C04  C4  C 0 1 Y N N N N N -9.446  1.292  0.493  -0.197 -0.216 0.001  C04  A1ATB 4  
A1ATB C05  C5  C 0 1 Y N N N N N -8.421  1.510  -0.416 0.286  1.079  -0.002 C05  A1ATB 5  
A1ATB C06  C6  C 0 1 Y N N N N N -7.147  1.802  0.038  1.649  1.308  -0.004 C06  A1ATB 6  
A1ATB C07  C7  C 0 1 Y N N N N N -6.890  1.850  1.393  2.529  0.242  -0.002 C07  A1ATB 7  
A1ATB C08  C8  C 0 1 Y N N N N N -7.901  1.611  2.302  2.046  -1.053 0.001  C08  A1ATB 8  
A1ATB C09  C9  C 0 1 Y N N N N N -9.182  1.344  1.852  0.683  -1.282 0.009  C09  A1ATB 9  
A1ATB H011 H1  H 0 0 N N N N N N -11.535 3.006  0.486  -3.381 -0.011 1.248  H011 A1ATB 10 
A1ATB H012 H2  H 0 0 N N N N N N -11.071 2.738  -1.228 -1.863 -0.271 2.140  H012 A1ATB 11 
A1ATB H013 H3  H 0 0 N N N N N N -12.625 2.085  -0.606 -2.118 1.243  1.240  H013 A1ATB 12 
A1ATB H021 H4  H 0 0 N N N N N N -11.417 0.563  0.887  -1.872 -1.539 0.010  H021 A1ATB 13 
A1ATB H033 H5  H 0 0 N N N N N N -10.401 -0.926 -0.809 -2.118 1.226  -1.259 H033 A1ATB 14 
A1ATB H032 H6  H 0 0 N N N N N N -11.958 -0.223 -1.365 -1.862 -0.301 -2.138 H032 A1ATB 15 
A1ATB H031 H7  H 0 0 N N N N N N -10.405 0.430  -1.988 -3.381 -0.028 -1.250 H031 A1ATB 16 
A1ATB H051 H8  H 0 0 N N N N N N -8.617  1.452  -1.476 -0.401 1.912  -0.004 H051 A1ATB 17 
A1ATB H061 H9  H 0 0 N N N N N N -6.353  1.993  -0.669 2.027  2.320  -0.007 H061 A1ATB 18 
A1ATB H071 H10 H 0 0 N N N N N N -5.894  2.075  1.744  3.594  0.421  -0.004 H071 A1ATB 19 
A1ATB H081 H11 H 0 0 N N N N N N -7.693  1.632  3.362  2.733  -1.886 0.002  H081 A1ATB 20 
A1ATB H091 H12 H 0 0 N N N N N N -9.978  1.176  2.562  0.305  -2.294 0.016  H091 A1ATB 21 
# 
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 
A1ATB C02 C01  SING N N 1  
A1ATB C03 C02  SING N N 2  
A1ATB C04 C02  SING N N 3  
A1ATB C05 C04  DOUB Y N 4  
A1ATB C06 C05  SING Y N 5  
A1ATB C07 C06  DOUB Y N 6  
A1ATB C08 C07  SING Y N 7  
A1ATB C09 C08  DOUB Y N 8  
A1ATB C04 C09  SING Y N 9  
A1ATB C01 H011 SING N N 10 
A1ATB C01 H012 SING N N 11 
A1ATB C01 H013 SING N N 12 
A1ATB C02 H021 SING N N 13 
A1ATB C03 H033 SING N N 14 
A1ATB C03 H032 SING N N 15 
A1ATB C03 H031 SING N N 16 
A1ATB C05 H051 SING N N 17 
A1ATB C06 H061 SING N N 18 
A1ATB C07 H071 SING N N 19 
A1ATB C08 H081 SING N N 20 
A1ATB C09 H091 SING N N 21 
# 
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 
A1ATB SMILES           ACDLabs              12.01 "CC(C)c1ccccc1"                                   
A1ATB InChI            InChI                1.06  "InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3" 
A1ATB InChIKey         InChI                1.06  RWGFKTVRMDUZSP-UHFFFAOYSA-N                       
A1ATB SMILES_CANONICAL CACTVS               3.385 "CC(C)c1ccccc1"                                   
A1ATB SMILES           CACTVS               3.385 "CC(C)c1ccccc1"                                   
A1ATB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)c1ccccc1"                                   
A1ATB SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)c1ccccc1"                                   
# 
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 
A1ATB "SYSTEMATIC NAME" ACDLabs              12.01 "(propan-2-yl)benzene" 
A1ATB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 propan-2-ylbenzene     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ATB "Create component" 2024-05-28 RCSB 
A1ATB "Initial release"  2025-11-26 RCSB 
# 
