data_EUK
#

_chem_comp.id                                   EUK
_chem_comp.name                                 "6-[(3,4-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-2-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H10 Cl2 N2 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-04-19
_chem_comp.pdbx_modified_date                   2019-03-29
_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                       341.279
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EUK
_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       6GCP
_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
EUK  CAG  C1   C   0  1  Y  N  N   7.783  -14.660  13.814  -2.851   0.030  -0.989  CAG  EUK   1  
EUK  CAD  C2   C   0  1  Y  N  N   8.561  -13.620  14.119  -4.164   0.067  -0.530  CAD  EUK   2  
EUK  SAC  S1   S   0  1  Y  N  N  10.183  -13.344  13.695  -5.687   0.269  -1.393  SAC  EUK   3  
EUK  CAB  C3   C   0  1  Y  N  N  10.246  -11.840  14.534  -6.576   0.158   0.120  CAB  EUK   4  
EUK  NAA  N1   N   0  1  N  N  N  11.318  -11.030  14.626  -7.950   0.238   0.235  NAA  EUK   5  
EUK  NAF  N2   N   0  1  Y  N  N   9.046  -11.615  15.083  -5.764  -0.009   1.106  NAF  EUK   6  
EUK  CAE  C4   C   0  1  Y  N  N   8.106  -12.580  14.874  -4.443  -0.068   0.833  CAE  EUK   7  
EUK  CAJ  C5   C   0  1  Y  N  N   6.827  -12.612  15.318  -3.366  -0.243   1.727  CAJ  EUK   8  
EUK  CAI  C6   C   0  1  Y  N  N   5.962  -13.680  15.027  -2.075  -0.278   1.264  CAI  EUK   9  
EUK  CAH  C7   C   0  1  Y  N  N   6.468  -14.725  14.249  -1.807  -0.142  -0.096  CAH  EUK  10  
EUK  SAK  S2   S   0  1  N  N  N   5.531  -16.147  13.720  -0.145  -0.189  -0.678  SAK  EUK  11  
EUK  CAL  C8   C   0  1  N  N  N   4.528  -16.666  15.173   0.814  -0.427   0.844  CAL  EUK  12  
EUK  CAM  C9   C   0  1  Y  N  N   5.157  -17.280  16.260   2.282  -0.489   0.508  CAM  EUK  13  
EUK  CAN  C10  C   0  1  Y  N  N   6.460  -17.815  16.278   3.035   0.669   0.489  CAN  EUK  14  
EUK  CAO  C11  C   0  1  Y  N  N   6.963  -18.391  17.464   4.383   0.613   0.182  CAO  EUK  15  
EUK  CLS  CL1  CL  0  0  N  N  N   8.643  -19.114  17.605   5.330   2.068   0.158  CLS  EUK  16  
EUK  CAP  C12  C   0  1  Y  N  N   6.161  -18.437  18.603   4.976  -0.604  -0.107  CAP  EUK  17  
EUK  CLT  CL2  CL  0  0  N  N  N   6.759  -19.153  20.078   6.667  -0.677  -0.492  CLT  EUK  18  
EUK  CAQ  C13  C   0  1  Y  N  N   4.878  -17.914  18.576   4.220  -1.763  -0.087  CAQ  EUK  19  
EUK  CAR  C14  C   0  1  Y  N  N   4.384  -17.336  17.410   2.875  -1.706   0.225  CAR  EUK  20  
EUK  H1   H1   H   0  1  N  N  N   8.185  -15.466  13.218  -2.645   0.131  -2.044  H1   EUK  21  
EUK  H2   H2   H   0  1  N  N  N  12.086  -11.434  14.129  -8.496   0.364  -0.557  H2   EUK  22  
EUK  H3   H3   H   0  1  N  N  N  11.097  -10.139  14.230  -8.368   0.167   1.107  H3   EUK  23  
EUK  H4   H4   H   0  1  N  N  N   6.460  -11.790  15.915  -3.559  -0.350   2.784  H4   EUK  24  
EUK  H5   H5   H   0  1  N  N  N   4.945  -13.693  15.391  -1.260  -0.412   1.960  H5   EUK  25  
EUK  H6   H6   H   0  1  N  N  N   4.032  -15.763  15.559   0.631   0.406   1.522  H6   EUK  26  
EUK  H7   H7   H   0  1  N  N  N   3.769  -17.371  14.803   0.511  -1.359   1.322  H7   EUK  27  
EUK  H8   H8   H   0  1  N  N  N   7.071  -17.784  15.388   2.572   1.618   0.714  H8   EUK  28  
EUK  H9   H9   H   0  1  N  N  N   4.260  -17.955  19.461   4.682  -2.713  -0.312  H9   EUK  29  
EUK  H10  H10  H   0  1  N  N  N   3.385  -16.926  17.401   2.286  -2.611   0.245  H10  EUK  30  
#   #
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
EUK  SAC  CAD  SING  Y  N   1  
EUK  SAC  CAB  SING  Y  N   2  
EUK  SAK  CAH  SING  N  N   3  
EUK  SAK  CAL  SING  N  N   4  
EUK  CAG  CAD  DOUB  Y  N   5  
EUK  CAG  CAH  SING  Y  N   6  
EUK  CAD  CAE  SING  Y  N   7  
EUK  CAH  CAI  DOUB  Y  N   8  
EUK  CAB  NAA  SING  N  N   9  
EUK  CAB  NAF  DOUB  Y  N  10  
EUK  CAE  NAF  SING  Y  N  11  
EUK  CAE  CAJ  DOUB  Y  N  12  
EUK  CAI  CAJ  SING  Y  N  13  
EUK  CAL  CAM  SING  N  N  14  
EUK  CAM  CAN  DOUB  Y  N  15  
EUK  CAM  CAR  SING  Y  N  16  
EUK  CAN  CAO  SING  Y  N  17  
EUK  CAR  CAQ  DOUB  Y  N  18  
EUK  CAO  CLS  SING  N  N  19  
EUK  CAO  CAP  DOUB  Y  N  20  
EUK  CAQ  CAP  SING  Y  N  21  
EUK  CAP  CLT  SING  N  N  22  
EUK  CAG  H1   SING  N  N  23  
EUK  NAA  H2   SING  N  N  24  
EUK  NAA  H3   SING  N  N  25  
EUK  CAJ  H4   SING  N  N  26  
EUK  CAI  H5   SING  N  N  27  
EUK  CAL  H6   SING  N  N  28  
EUK  CAL  H7   SING  N  N  29  
EUK  CAN  H8   SING  N  N  30  
EUK  CAQ  H9   SING  N  N  31  
EUK  CAR  H10  SING  N  N  32  
#   #
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
EUK  InChI             InChI                 1.03   "InChI=1S/C14H10Cl2N2S2/c15-10-3-1-8(5-11(10)16)7-19-9-2-4-12-13(6-9)20-14(17)18-12/h1-6H,7H2,(H2,17,18)"  
EUK  InChIKey          InChI                 1.03   MEVVEKKHDRENAE-UHFFFAOYSA-N  
EUK  SMILES_CANONICAL  CACTVS                3.385  "Nc1sc2cc(SCc3ccc(Cl)c(Cl)c3)ccc2n1"  
EUK  SMILES            CACTVS                3.385  "Nc1sc2cc(SCc3ccc(Cl)c(Cl)c3)ccc2n1"  
EUK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(c(cc1CSc2ccc3c(c2)sc(n3)N)Cl)Cl"  
EUK  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(c(cc1CSc2ccc3c(c2)sc(n3)N)Cl)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          EUK
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "6-[(3,4-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-2-amine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
EUK  "Create component"  2018-04-19  RCSB  
EUK  "Initial release"   2019-04-03  RCSB  
##
