data_657
#

_chem_comp.id                                   657
_chem_comp.name                                 "6-(trifluoromethoxy)-1,3-benzothiazol-2-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H5 F3 N2 O S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Riluzole
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-01-26
_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                       234.198
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    657
_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       5HOJ
_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
657  C4  C1  C  0  1  Y  N  N  36.786  53.393  49.434   1.429  -0.589  -0.003  C4  657   1  
657  N2  N1  N  0  1  N  N  N  39.617  55.612  48.347   5.125   0.543  -0.001  N2  657   2  
657  C7  C2  C  0  1  N  N  N  33.896  50.771  51.422  -3.325  -0.079   0.000  C7  657   3  
657  C6  C3  C  0  1  Y  N  N  34.724  52.736  50.430  -0.966  -0.384  -0.002  C6  657   4  
657  C8  C4  C  0  1  Y  N  N  38.547  54.994  48.856   3.767   0.295  -0.001  C8  657   5  
657  C1  C5  C  0  1  Y  N  N  34.582  54.003  50.989  -0.843   1.001   0.001  C1  657   6  
657  C2  C6  C  0  1  Y  N  N  35.546  54.972  50.767   0.396   1.591   0.002  C2  657   7  
657  C3  C7  C  0  1  Y  N  N  36.652  54.681  49.970   1.565   0.802  -0.000  C3  657   8  
657  C5  C8  C  0  1  Y  N  N  35.832  52.405  49.659   0.167  -1.176  -0.003  C5  657   9  
657  O1  O1  O  0  1  N  N  N  33.690  51.805  50.604  -2.199  -0.959  -0.002  O1  657  10  
657  F1  F1  F  0  1  N  N  N  34.491  49.794  50.774  -4.504  -0.831  -0.001  F1  657  11  
657  F2  F2  F  0  1  N  N  N  34.620  51.040  52.495  -3.285   0.726   1.144  F2  657  12  
657  F3  F3  F  0  1  N  N  N  32.737  50.310  51.843  -3.286   0.730  -1.141  F3  657  13  
657  S1  S1  S  0  1  Y  N  N  38.239  53.301  48.481   3.039  -1.306   0.002  S1  657  14  
657  N1  N2  N  0  1  Y  N  N  37.663  55.574  49.626   2.853   1.203  -0.000  N1  657  15  
657  H4  H1  H  0  1  N  N  N  40.133  54.972  47.778   5.451   1.457  -0.001  H4  657  16  
657  H5  H2  H  0  1  N  N  N  39.320  56.388  47.790   5.753  -0.196  -0.002  H5  657  17  
657  H1  H3  H  0  1  N  N  N  33.719  54.231  51.597  -1.730   1.618   0.002  H1  657  18  
657  H2  H4  H  0  1  N  N  N  35.441  55.951  51.210   0.477   2.668   0.003  H2  657  19  
657  H3  H5  H  0  1  N  N  N  35.949  51.413  49.248   0.072  -2.251  -0.005  H3  657  20  
#   #
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
657  N2  C8  SING  N  N   1  
657  S1  C8  SING  Y  N   2  
657  S1  C4  SING  Y  N   3  
657  C8  N1  DOUB  Y  N   4  
657  C4  C5  DOUB  Y  N   5  
657  C4  C3  SING  Y  N   6  
657  N1  C3  SING  Y  N   7  
657  C5  C6  SING  Y  N   8  
657  C3  C2  DOUB  Y  N   9  
657  C6  O1  SING  N  N  10  
657  C6  C1  DOUB  Y  N  11  
657  O1  C7  SING  N  N  12  
657  C2  C1  SING  Y  N  13  
657  F1  C7  SING  N  N  14  
657  C7  F3  SING  N  N  15  
657  C7  F2  SING  N  N  16  
657  N2  H4  SING  N  N  17  
657  N2  H5  SING  N  N  18  
657  C1  H1  SING  N  N  19  
657  C2  H2  SING  N  N  20  
657  C5  H3  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
657  SMILES            ACDLabs               12.01  "c12cc(OC(F)(F)F)ccc1nc(N)s2"  
657  InChI             InChI                 1.03   "InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)"  
657  InChIKey          InChI                 1.03   FTALBRSUTCGOEG-UHFFFAOYSA-N  
657  SMILES_CANONICAL  CACTVS                3.385  "Nc1sc2cc(OC(F)(F)F)ccc2n1"  
657  SMILES            CACTVS                3.385  "Nc1sc2cc(OC(F)(F)F)ccc2n1"  
657  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.4  "c1cc2c(cc1OC(F)(F)F)sc(n2)N"  
657  SMILES            "OpenEye OEToolkits"  2.0.4  "c1cc2c(cc1OC(F)(F)F)sc(n2)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
657  "SYSTEMATIC NAME"  ACDLabs               12.01  "6-(trifluoromethoxy)-1,3-benzothiazol-2-amine"  
657  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.4  "6-(trifluoromethyloxy)-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
657  "Create component"  2016-01-26  RCSB  
657  "Modify synonyms"   2016-01-27  RCSB  
657  "Initial release"   2018-03-07  RCSB  
657  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     657
_pdbx_chem_comp_synonyms.name        Riluzole
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
