data_TDU
#

_chem_comp.id                                   TDU
_chem_comp.name                                 "1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(cyclohex-1-en-1-yl)ethyl]urea"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H18 N4 O S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "1-(benzo[d][1,2,3]thiadiazol-6-yl)-3-(2-cyclohexenylethyl)urea"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-07-07
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       302.395
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TDU
_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       3SMQ
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
TDU  OAA   OAA   O  0  1  N  N  N   3.098  -4.580  12.023   0.092   0.152   0.444  OAA   TDU   1  
TDU  CAB   CAB   C  0  1  N  N  N   5.063  -6.208   6.911  -5.397   0.544  -1.116  CAB   TDU   2  
TDU  CAC   CAC   C  0  1  Y  N  N  -0.835  -4.829  13.566   3.269  -2.144   0.172  CAC   TDU   3  
TDU  CAD   CAD   C  0  1  Y  N  N  -1.272  -5.201  14.835   4.545  -1.723   0.388  CAD   TDU   4  
TDU  CAE   CAE   C  0  1  Y  N  N   1.385  -5.582  14.096   2.563   0.098  -0.343  CAE   TDU   5  
TDU  CAF   CAF   C  0  1  N  N  N   6.264  -6.489   6.260  -6.550   1.485  -0.924  CAF   TDU   6  
TDU  CAG   CAG   C  0  1  N  N  N   7.363  -5.444   6.567  -7.364   1.077   0.306  CAG   TDU   7  
TDU  CAH   CAH   C  0  1  N  N  N   6.870  -3.994   6.703  -6.399   0.870   1.480  CAH   TDU   8  
TDU  CAI   CAI   C  0  1  N  N  N   3.278  -3.924   9.375  -2.482  -0.456  -0.086  CAI   TDU   9  
TDU  CAJ   CAJ   C  0  1  N  N  N   5.746  -3.883   7.747  -5.530  -0.354   1.181  CAJ   TDU  10  
TDU  CAK   CAK   C  0  1  N  N  N   3.346  -4.948   8.240  -3.776  -1.134  -0.539  CAK   TDU  11  
TDU  NAL   NAL   N  0  1  Y  N  N   0.325  -6.667  17.651   6.080   1.551   0.209  NAL   TDU  12  
TDU  NAM   NAM   N  0  1  Y  N  N  -0.626  -6.184  17.010   6.034   0.295   0.398  NAM   TDU  13  
TDU  NAN   NAN   N  0  1  N  N  N   2.029  -4.170  10.111  -1.340  -1.312  -0.416  NAN   TDU  14  
TDU  NAO   NAO   N  0  1  N  N  N   0.827  -4.647  11.950   0.961  -1.704  -0.412  NAO   TDU  15  
TDU  SAP   SAP   S  0  1  Y  N  N   1.663  -6.631  16.710   4.669   2.100  -0.194  SAP   TDU  16  
TDU  CAQ   CAQ   C  0  1  N  N  N   4.738  -5.038   7.611  -4.951  -0.253  -0.199  CAQ   TDU  17  
TDU  CAR   CAR   C  0  1  N  N  N   2.039  -4.489  11.399  -0.089  -0.916  -0.108  CAR   TDU  18  
TDU  CAS   CAS   C  0  1  Y  N  N   0.496  -5.008  13.192   2.265  -1.247  -0.195  CAS   TDU  19  
TDU  CAT   CAT   C  0  1  Y  N  N  -0.390  -5.768  15.744   4.878  -0.363   0.246  CAT   TDU  20  
TDU  CAU   CAU   C  0  1  Y  N  N   0.935  -5.942  15.361   3.856   0.535  -0.125  CAU   TDU  21  
TDU  HAB   HAB   H  0  1  N  N  N   4.302  -6.974   6.872  -4.913   0.527  -2.081  HAB   TDU  22  
TDU  HAC   HAC   H  0  1  N  N  N  -1.534  -4.398  12.865   3.030  -3.192   0.281  HAC   TDU  23  
TDU  HAD   HAD   H  0  1  N  N  N  -2.304  -5.047  15.113   5.305  -2.436   0.671  HAD   TDU  24  
TDU  HAE   HAE   H  0  1  N  N  N   2.415  -5.746  13.817   1.791   0.799  -0.626  HAE   TDU  25  
TDU  HAF   HAF   H  0  1  N  N  N   6.618  -7.476   6.593  -6.171   2.498  -0.787  HAF   TDU  26  
TDU  HAFA  HAFA  H  0  0  N  N  N   6.080  -6.493   5.176  -7.190   1.458  -1.806  HAFA  TDU  27  
TDU  HAG   HAG   H  0  1  N  N  N   7.833  -5.726   7.521  -8.076   1.865   0.552  HAG   TDU  28  
TDU  HAGA  HAGA  H  0  0  N  N  N   8.089  -5.472   5.741  -7.897   0.148   0.101  HAGA  TDU  29  
TDU  HAH   HAH   H  0  1  N  N  N   7.712  -3.360   7.018  -5.766   1.750   1.593  HAH   TDU  30  
TDU  HAHA  HAHA  H  0  0  N  N  N   6.486  -3.656   5.729  -6.966   0.702   2.395  HAHA  TDU  31  
TDU  HAI   HAI   H  0  1  N  N  N   4.143  -4.041  10.045  -2.376   0.502  -0.594  HAI   TDU  32  
TDU  HAIA  HAIA  H  0  0  N  N  N   3.283  -2.903   8.966  -2.515  -0.294   0.992  HAIA  TDU  33  
TDU  HAJ   HAJ   H  0  1  N  N  N   6.191  -3.916   8.753  -4.721  -0.409   1.910  HAJ   TDU  34  
TDU  HAJA  HAJA  H  0  0  N  N  N   5.217  -2.930   7.599  -6.139  -1.255   1.253  HAJA  TDU  35  
TDU  HAK   HAK   H  0  1  N  N  N   3.084  -5.936   8.647  -3.744  -1.296  -1.616  HAK   TDU  36  
TDU  HAKA  HAKA  H  0  0  N  N  N   2.630  -4.650   7.460  -3.882  -2.092  -0.030  HAKA  TDU  37  
TDU  HNAN  HNAN  H  0  0  N  N  N   1.155  -4.095   9.631  -1.485  -2.165  -0.857  HNAN  TDU  38  
TDU  HNAO  HNAO  H  0  0  N  N  N   0.056  -4.468  11.339   0.813  -2.589  -0.782  HNAO  TDU  39  
#   #
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
TDU  OAA  CAR   DOUB  N  N   1  
TDU  CAB  CAF   SING  N  N   2  
TDU  CAB  CAQ   DOUB  N  N   3  
TDU  CAC  CAD   DOUB  Y  N   4  
TDU  CAC  CAS   SING  Y  N   5  
TDU  CAD  CAT   SING  Y  N   6  
TDU  CAE  CAS   DOUB  Y  N   7  
TDU  CAE  CAU   SING  Y  N   8  
TDU  CAF  CAG   SING  N  N   9  
TDU  CAG  CAH   SING  N  N  10  
TDU  CAH  CAJ   SING  N  N  11  
TDU  CAI  CAK   SING  N  N  12  
TDU  CAI  NAN   SING  N  N  13  
TDU  CAJ  CAQ   SING  N  N  14  
TDU  CAK  CAQ   SING  N  N  15  
TDU  NAL  NAM   DOUB  Y  N  16  
TDU  NAL  SAP   SING  Y  N  17  
TDU  NAM  CAT   SING  Y  N  18  
TDU  NAN  CAR   SING  N  N  19  
TDU  NAO  CAR   SING  N  N  20  
TDU  NAO  CAS   SING  N  N  21  
TDU  SAP  CAU   SING  Y  N  22  
TDU  CAT  CAU   DOUB  Y  N  23  
TDU  CAB  HAB   SING  N  N  24  
TDU  CAC  HAC   SING  N  N  25  
TDU  CAD  HAD   SING  N  N  26  
TDU  CAE  HAE   SING  N  N  27  
TDU  CAF  HAF   SING  N  N  28  
TDU  CAF  HAFA  SING  N  N  29  
TDU  CAG  HAG   SING  N  N  30  
TDU  CAG  HAGA  SING  N  N  31  
TDU  CAH  HAH   SING  N  N  32  
TDU  CAH  HAHA  SING  N  N  33  
TDU  CAI  HAI   SING  N  N  34  
TDU  CAI  HAIA  SING  N  N  35  
TDU  CAJ  HAJ   SING  N  N  36  
TDU  CAJ  HAJA  SING  N  N  37  
TDU  CAK  HAK   SING  N  N  38  
TDU  CAK  HAKA  SING  N  N  39  
TDU  NAN  HNAN  SING  N  N  40  
TDU  NAO  HNAO  SING  N  N  41  
#   #
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
TDU  SMILES            ACDLabs               12.01  "O=C(NCCC1=CCCCC1)Nc2ccc3nnsc3c2"  
TDU  InChI             InChI                 1.03   "InChI=1S/C15H18N4OS/c20-15(16-9-8-11-4-2-1-3-5-11)17-12-6-7-13-14(10-12)21-19-18-13/h4,6-7,10H,1-3,5,8-9H2,(H2,16,17,20)"  
TDU  InChIKey          InChI                 1.03   GGXCUZHEJUJACD-UHFFFAOYSA-N  
TDU  SMILES_CANONICAL  CACTVS                3.370  "O=C(NCCC1=CCCCC1)Nc2ccc3nnsc3c2"  
TDU  SMILES            CACTVS                3.370  "O=C(NCCC1=CCCCC1)Nc2ccc3nnsc3c2"  
TDU  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.2  "c1cc2c(cc1NC(=O)NCCC3=CCCCC3)snn2"  
TDU  SMILES            "OpenEye OEToolkits"  1.7.2  "c1cc2c(cc1NC(=O)NCCC3=CCCCC3)snn2"  
#   #
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
TDU  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(cyclohex-1-en-1-yl)ethyl]urea"  
TDU  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.2  "1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
TDU  "Create component"  2011-07-07  RCSB  
TDU  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     TDU
_pdbx_chem_comp_synonyms.name        "1-(benzo[d][1,2,3]thiadiazol-6-yl)-3-(2-cyclohexenylethyl)urea"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
