data_IMW
#

_chem_comp.id                                   IMW
_chem_comp.name                                 "2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H12 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Thymoquinone; 2-isopropyl-5-methylbenzo-1,4-quinone"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-05-06
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       164.201
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    IMW
_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       3MQ8
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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.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
IMW  CAA   CAA   C  0  1  N  N  N  -2.845  -12.971  -2.252   1.977  -0.510  -0.002  CAA   IMW   1  
IMW  CAB   CAB   C  0  1  N  N  N  -4.165  -12.772  -2.637   1.009  -1.437  -0.002  CAB   IMW   2  
IMW  CAC   CAC   C  0  1  N  N  N  -4.451  -12.209  -3.876  -0.409  -1.024  -0.001  CAC   IMW   3  
IMW  CAD   CAD   C  0  1  N  N  N  -3.427  -11.837  -4.734  -0.761   0.410   0.000  CAD   IMW   4  
IMW  CAE   CAE   C  0  1  N  N  N  -2.101  -12.039  -4.346   0.206   1.337   0.001  CAE   IMW   5  
IMW  CAF   CAF   C  0  1  N  N  N  -1.809  -12.605  -3.106   1.625   0.925  -0.001  CAF   IMW   6  
IMW  CAG   CAG   C  0  1  N  N  N  -2.575  -13.585  -0.903   3.424  -0.930   0.003  CAG   IMW   7  
IMW  CAH   CAH   C  0  1  N  N  N  -3.771  -11.236  -6.049  -2.208   0.831   0.001  CAH   IMW   8  
IMW  CAI   CAI   C  0  1  N  N  N  -3.591  -12.269  -7.151  -2.900   0.282  -1.249  CAI   IMW   9  
IMW  OAJ   OAJ   O  0  1  N  N  N  -0.503  -12.789  -2.750   2.501   1.765  -0.001  OAJ   IMW  10  
IMW  OAK   OAK   O  0  1  N  N  N  -5.749  -12.028  -4.236  -1.286  -1.865  -0.001  OAK   IMW  11  
IMW  CAL   CAL   C  0  1  N  N  N  -2.955   -9.976  -6.325  -2.899   0.280   1.250  CAL   IMW  12  
IMW  HAB   HAB   H  0  1  N  N  N  -4.969  -13.055  -1.974   1.266  -2.486  -0.002  HAB   IMW  13  
IMW  HAE   HAE   H  0  1  N  N  N  -1.298  -11.755  -5.010  -0.051   2.386   0.001  HAE   IMW  14  
IMW  HAG   HAG   H  0  1  N  N  N  -1.489  -13.674  -0.751   3.775  -1.035  -1.024  HAG   IMW  15  
IMW  HAGA  HAGA  H  0  0  N  N  N  -3.004  -12.946  -0.117   4.020  -0.176   0.516  HAGA  IMW  16  
IMW  HAGB  HAGB  H  0  0  N  N  N  -3.035  -14.583  -0.856   3.523  -1.885   0.520  HAGB  IMW  17  
IMW  HAH   HAH   H  0  1  N  N  N  -4.827  -10.928  -6.025  -2.270   1.919   0.002  HAH   IMW  18  
IMW  HAI   HAI   H  0  1  N  N  N  -3.847  -11.819  -8.122  -3.946   0.586  -1.248  HAI   IMW  19  
IMW  HAIA  HAIA  H  0  0  N  N  N  -2.545  -12.608  -7.169  -2.407   0.674  -2.138  HAIA  IMW  20  
IMW  HAIB  HAIB  H  0  0  N  N  N  -4.251  -13.128  -6.960  -2.838  -0.807  -1.249  HAIB  IMW  21  
IMW  HAL   HAL   H  0  1  N  N  N  -3.238   -9.563  -7.304  -2.407   0.671   2.140  HAL   IMW  22  
IMW  HALA  HALA  H  0  0  N  N  N  -3.155   -9.231  -5.541  -3.946   0.584   1.250  HALA  IMW  23  
IMW  HALB  HALB  H  0  0  N  N  N  -1.884  -10.226  -6.328  -2.837  -0.808   1.249  HALB  IMW  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
IMW  CAA  CAB   DOUB  N  N   1  
IMW  CAA  CAF   SING  N  N   2  
IMW  CAA  CAG   SING  N  N   3  
IMW  CAB  CAC   SING  N  N   4  
IMW  CAC  CAD   SING  N  N   5  
IMW  CAC  OAK   DOUB  N  N   6  
IMW  CAD  CAE   DOUB  N  N   7  
IMW  CAD  CAH   SING  N  N   8  
IMW  CAE  CAF   SING  N  N   9  
IMW  CAF  OAJ   DOUB  N  N  10  
IMW  CAH  CAI   SING  N  N  11  
IMW  CAH  CAL   SING  N  N  12  
IMW  CAB  HAB   SING  N  N  13  
IMW  CAE  HAE   SING  N  N  14  
IMW  CAG  HAG   SING  N  N  15  
IMW  CAG  HAGA  SING  N  N  16  
IMW  CAG  HAGB  SING  N  N  17  
IMW  CAH  HAH   SING  N  N  18  
IMW  CAI  HAI   SING  N  N  19  
IMW  CAI  HAIA  SING  N  N  20  
IMW  CAI  HAIB  SING  N  N  21  
IMW  CAL  HAL   SING  N  N  22  
IMW  CAL  HALA  SING  N  N  23  
IMW  CAL  HALB  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
IMW  SMILES            ACDLabs               12.01  "O=C1C=C(C(=O)C=C1C(C)C)C"  
IMW  SMILES_CANONICAL  CACTVS                3.370  "CC(C)C1=CC(=O)C(=CC1=O)C"  
IMW  SMILES            CACTVS                3.370  "CC(C)C1=CC(=O)C(=CC1=O)C"  
IMW  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "CC1=CC(=O)C(=CC1=O)C(C)C"  
IMW  SMILES            "OpenEye OEToolkits"  1.7.0  "CC1=CC(=O)C(=CC1=O)C(C)C"  
IMW  InChI             InChI                 1.03   "InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3"  
IMW  InChIKey          InChI                 1.03   KEQHJBNSCLWCAE-UHFFFAOYSA-N  
#   #
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
IMW  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione"  
IMW  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  "2-methyl-5-propan-2-yl-cyclohexa-2,5-diene-1,4-dione"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
IMW  "Create component"   2010-05-06  PDBJ  
IMW  "Modify descriptor"  2011-06-04  RCSB  
IMW  "Modify synonyms"    2021-03-13  RCSB  
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  IMW  Thymoquinone                             PDB  ?  
2  IMW  "2-isopropyl-5-methylbenzo-1,4-quinone"  PDB  ?  
##
