data_CWT
#

_chem_comp.id                                   CWT
_chem_comp.name                                 "(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-ylamino)imidazol-4-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H17 N3 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Leucettine L4"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2012-08-22
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       287.314
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CWT
_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       4B7T
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
CWT  CAA   CAA   C  0  1  N  N  N   -6.373  45.528   -9.557   1.458   2.959   1.308  CAA   CWT   1  
CWT  CAE   CAE   C  0  1  N  N  N   -7.556  47.587   -8.793   2.602   3.871  -0.717  CAE   CWT   2  
CWT  CAF   CAF   C  0  1  N  N  N   -7.638  46.112   -9.059   1.935   2.635  -0.109  CAF   CWT   3  
CWT  NAG   NAG   N  0  1  N  N  N   -8.815  45.723   -9.842   2.899   1.533  -0.061  NAG   CWT   4  
CWT  CAH   CAH   C  0  1  N  N  N   -9.743  44.706   -9.328   2.455   0.231  -0.054  CAH   CWT   5  
CWT  NAI   NAI   N  0  1  N  N  N   -9.628  44.004   -8.070   1.198  -0.122  -0.090  NAI   CWT   6  
CWT  CAJ   CAJ   C  0  1  N  N  N  -10.725  43.100   -7.943   1.113  -1.487  -0.071  CAJ   CWT   7  
CWT  CAK   CAK   C  0  1  N  N  N  -11.550  43.249   -9.159   2.503  -1.976  -0.018  CAK   CWT   8  
CWT  NAL   NAL   N  0  1  N  N  N  -10.938  44.230   -9.992   3.275  -0.868  -0.016  NAL   CWT   9  
CWT  OAM   OAM   O  0  1  N  N  N  -12.577  42.642   -9.416   2.876  -3.135   0.013  OAM   CWT  10  
CWT  CAN   CAN   C  0  1  N  N  N  -10.980  42.237   -6.864  -0.025  -2.242  -0.096  CAN   CWT  11  
CWT  CAO   CAO   C  0  1  Y  N  N   -9.954  41.861   -5.799  -1.337  -1.591  -0.034  CAO   CWT  12  
CWT  CAP   CAP   C  0  1  Y  N  N   -8.944  42.747   -5.431  -1.432  -0.193  -0.077  CAP   CWT  13  
CWT  CAQ   CAQ   C  0  1  Y  N  N   -7.983  42.382   -4.426  -2.670   0.414  -0.019  CAQ   CWT  14  
CWT  CAR   CAR   C  0  1  Y  N  N   -8.061  41.178   -3.823  -3.826  -0.364   0.083  CAR   CWT  15  
CWT  CAS   CAS   C  0  1  Y  N  N   -9.105  40.265   -4.189  -3.732  -1.749   0.126  CAS   CWT  16  
CWT  CAT   CAT   C  0  1  Y  N  N  -10.035  40.620   -5.174  -2.502  -2.364   0.062  CAT   CWT  17  
CWT  C21   C21   C  0  1  N  N  N  -11.427  44.676  -11.283   4.739  -0.843   0.024  C21   CWT  18  
CWT  OAU   OAU   O  0  1  N  N  N   -6.909  43.067   -3.899  -3.033   1.730  -0.043  OAU   CWT  19  
CWT  CAV   CAV   C  0  1  N  N  N   -6.242  42.192   -3.063  -4.435   1.736  -0.367  CAV   CWT  20  
CWT  OAW   OAW   O  0  1  N  N  N   -7.039  41.082   -2.907  -4.906   0.467   0.123  OAW   CWT  21  
CWT  HAA1  HAA1  H  0  0  N  N  N   -6.509  44.450   -9.728   0.740   3.779   1.272  HAA1  CWT  22  
CWT  HAA2  HAA2  H  0  0  N  N  N   -6.090  46.017  -10.501   0.982   2.079   1.741  HAA2  CWT  23  
CWT  HAA3  HAA3  H  0  0  N  N  N   -5.579  45.684   -8.812   2.311   3.249   1.921  HAA3  CWT  24  
CWT  HAF   HAF   H  0  1  N  N  N   -7.790  45.657   -8.069   1.081   2.345  -0.722  HAF   CWT  25  
CWT  HAE1  HAE1  H  0  0  N  N  N   -8.528  47.949   -8.427   3.455   4.161  -0.104  HAE1  CWT  26  
CWT  HAE2  HAE2  H  0  0  N  N  N   -6.784  47.780   -8.034   2.942   3.640  -1.727  HAE2  CWT  27  
CWT  HAE3  HAE3  H  0  0  N  N  N   -7.295  48.113   -9.723   1.885   4.690  -0.753  HAE3  CWT  28  
CWT  HAG   HAG   H  0  1  N  N  N   -8.987  46.151  -10.729   3.850   1.722  -0.033  HAG   CWT  29  
CWT  HAN   HAN   H  0  1  N  N  N  -11.969  41.811   -6.783   0.042  -3.318  -0.161  HAN   CWT  30  
CWT  H211  H211  H  0  0  N  N  N  -12.354  44.138  -11.530   5.075  -0.822   1.061  H211  CWT  31  
CWT  H212  H212  H  0  0  N  N  N  -11.629  45.757  -11.245   5.131  -1.734  -0.467  H212  CWT  32  
CWT  H213  H213  H  0  0  N  N  N  -10.668  44.472  -12.053   5.102   0.046  -0.493  H213  CWT  33  
CWT  HAP   HAP   H  0  1  N  N  N   -8.882  43.716   -5.904  -0.538   0.408  -0.155  HAP   CWT  34  
CWT  HAT   HAT   H  0  1  N  N  N  -10.818  39.929   -5.450  -2.434  -3.442   0.091  HAT   CWT  35  
CWT  HAS   HAS   H  0  1  N  N  N   -9.174  39.302   -3.704  -4.629  -2.346   0.205  HAS   CWT  36  
CWT  HAV1  HAV1  H  0  0  N  N  N   -5.280  41.904   -3.511  -4.942   2.555   0.142  HAV1  CWT  37  
CWT  HAV2  HAV2  H  0  0  N  N  N   -6.064  42.667   -2.087  -4.578   1.807  -1.446  HAV2  CWT  38  
#   #
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
CWT  CAA  CAF   SING  N  N   1  
CWT  CAE  CAF   SING  N  N   2  
CWT  CAF  NAG   SING  N  N   3  
CWT  NAG  CAH   SING  N  N   4  
CWT  CAH  NAI   DOUB  N  N   5  
CWT  CAH  NAL   SING  N  N   6  
CWT  NAI  CAJ   SING  N  N   7  
CWT  CAJ  CAK   SING  N  N   8  
CWT  CAJ  CAN   DOUB  N  Z   9  
CWT  CAK  NAL   SING  N  N  10  
CWT  CAK  OAM   DOUB  N  N  11  
CWT  NAL  C21   SING  N  N  12  
CWT  CAN  CAO   SING  N  N  13  
CWT  CAO  CAP   SING  Y  N  14  
CWT  CAO  CAT   DOUB  Y  N  15  
CWT  CAP  CAQ   DOUB  Y  N  16  
CWT  CAQ  CAR   SING  Y  N  17  
CWT  CAQ  OAU   SING  N  N  18  
CWT  CAR  CAS   DOUB  Y  N  19  
CWT  CAR  OAW   SING  N  N  20  
CWT  CAS  CAT   SING  Y  N  21  
CWT  OAU  CAV   SING  N  N  22  
CWT  CAV  OAW   SING  N  N  23  
CWT  CAA  HAA1  SING  N  N  24  
CWT  CAA  HAA2  SING  N  N  25  
CWT  CAA  HAA3  SING  N  N  26  
CWT  CAF  HAF   SING  N  N  27  
CWT  CAE  HAE1  SING  N  N  28  
CWT  CAE  HAE2  SING  N  N  29  
CWT  CAE  HAE3  SING  N  N  30  
CWT  NAG  HAG   SING  N  N  31  
CWT  CAN  HAN   SING  N  N  32  
CWT  C21  H211  SING  N  N  33  
CWT  C21  H212  SING  N  N  34  
CWT  C21  H213  SING  N  N  35  
CWT  CAP  HAP   SING  N  N  36  
CWT  CAT  HAT   SING  N  N  37  
CWT  CAS  HAS   SING  N  N  38  
CWT  CAV  HAV1  SING  N  N  39  
CWT  CAV  HAV2  SING  N  N  40  
#   #
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
CWT  SMILES            ACDLabs               12.01  "O=C1N(C(=N/C1=C\c2ccc3OCOc3c2)NC(C)C)C"  
CWT  InChI             InChI                 1.03   "InChI=1S/C15H17N3O3/c1-9(2)16-15-17-11(14(19)18(15)3)6-10-4-5-12-13(7-10)21-8-20-12/h4-7,9H,8H2,1-3H3,(H,16,17)/b11-6-"  
CWT  InChIKey          InChI                 1.03   ILLXEUXWCCUOCH-WDZFZDKYSA-N  
CWT  SMILES_CANONICAL  CACTVS                3.385  "CC(C)NC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1C"  
CWT  SMILES            CACTVS                3.385  "CC(C)NC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1C"  
CWT  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "CC(C)NC1=N/C(=C\c2ccc3c(c2)OCO3)/C(=O)N1C"  
CWT  SMILES            "OpenEye OEToolkits"  1.9.2  "CC(C)NC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1C"  
#   #
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
CWT  "SYSTEMATIC NAME"  ACDLabs               12.01  "(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-ylamino)-3,5-dihydro-4H-imidazol-4-one"  
CWT  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-ylamino)imidazol-4-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
CWT  "Create component"   2012-08-22  EBI   
CWT  "Initial release"    2013-01-25  RCSB  
CWT  "Modify descriptor"  2014-09-05  RCSB  
CWT  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     CWT
_pdbx_chem_comp_synonyms.name        "Leucettine L4"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
