data_GO2
#

_chem_comp.id                                   GO2
_chem_comp.name                                 "1-(1,3-benzothiazol-2-yl)guanidine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H8 N4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-09-29
_chem_comp.pdbx_modified_date                   2019-02-22
_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                       192.241
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GO2
_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       6HRZ
_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
GO2  C4  C1  C  0  1  Y  N  N  10.733  -22.694  -17.559  -1.427  -0.799   0.007  C4  GO2   1  
GO2  C5  C2  C  0  1  Y  N  N   8.718  -21.609  -18.275  -2.566   1.338  -0.017  C5  GO2   2  
GO2  C6  C3  C  0  1  Y  N  N   7.922  -22.548  -17.699  -3.785   0.698  -0.040  C6  GO2   3  
GO2  C7  C4  C  0  1  Y  N  N   8.526  -23.628  -17.053  -3.840  -0.688  -0.042  C7  GO2   4  
GO2  C8  C5  C  0  1  Y  N  N   9.926  -23.665  -17.008  -2.688  -1.433  -0.018  C8  GO2   5  
GO2  N1  N1  N  0  1  N  N  N  13.858  -21.315  -18.481   2.138  -0.993   0.072  N1  GO2   6  
GO2  N2  N2  N  0  1  N  N  N  16.084  -21.819  -18.602   2.882   1.205  -0.008  N2  GO2   7  
GO2  C3  C6  C  0  1  Y  N  N  10.073  -21.671  -18.278  -1.386   0.599   0.007  C3  GO2   8  
GO2  N3  N3  N  0  1  N  N  N  14.683  -22.905  -17.120   4.462  -0.490  -0.101  N3  GO2   9  
GO2  C1  C7  C  0  1  Y  N  N  12.567  -21.636  -18.284   0.820  -0.574   0.050  C1  GO2  10  
GO2  C2  C8  C  0  1  N  N  N  14.881  -22.011  -18.091   3.157  -0.068  -0.012  C2  GO2  11  
GO2  S1  S1  S  0  1  Y  N  N  11.262  -20.652  -18.851   0.301   1.106   0.039  S1  GO2  12  
GO2  N4  N4  N  0  1  Y  N  N  12.066  -22.658  -17.572  -0.202  -1.359   0.026  N4  GO2  13  
GO2  H1  H1  H  0  1  N  N  N   8.245  -20.766  -18.757  -2.525   2.418  -0.016  H1  GO2  14  
GO2  H2  H2  H  0  1  N  N  N   6.846  -22.461  -17.740  -4.698   1.274  -0.057  H2  GO2  15  
GO2  H3  H3  H  0  1  N  N  N   7.933  -24.410  -16.602  -4.798  -1.186  -0.060  H3  GO2  16  
GO2  H4  H4  H  0  1  N  N  N  10.399  -24.501  -16.514  -2.746  -2.511  -0.019  H4  GO2  17  
GO2  H5  H5  H  0  1  N  N  N  14.046  -20.464  -18.972   2.345  -1.938   0.146  H5  GO2  18  
GO2  H6  H6  H  0  1  N  N  N  16.771  -22.408  -18.175   3.599   1.856  -0.067  H6  GO2  19  
GO2  H7  H7  H  0  1  N  N  N  13.772  -23.018  -16.722   4.662  -1.436  -0.177  H7  GO2  20  
GO2  H8  H8  H  0  1  N  N  N  15.445  -23.462  -16.790   5.184   0.158  -0.086  H8  GO2  21  
#   #
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
GO2  S1  C1  SING  Y  N   1  
GO2  S1  C3  SING  Y  N   2  
GO2  N2  C2  DOUB  N  N   3  
GO2  N1  C1  SING  N  N   4  
GO2  N1  C2  SING  N  N   5  
GO2  C1  N4  DOUB  Y  N   6  
GO2  C3  C5  DOUB  Y  N   7  
GO2  C3  C4  SING  Y  N   8  
GO2  C5  C6  SING  Y  N   9  
GO2  C2  N3  SING  N  N  10  
GO2  C6  C7  DOUB  Y  N  11  
GO2  N4  C4  SING  Y  N  12  
GO2  C4  C8  DOUB  Y  N  13  
GO2  C7  C8  SING  Y  N  14  
GO2  C5  H1  SING  N  N  15  
GO2  C6  H2  SING  N  N  16  
GO2  C7  H3  SING  N  N  17  
GO2  C8  H4  SING  N  N  18  
GO2  N1  H5  SING  N  N  19  
GO2  N2  H6  SING  N  N  20  
GO2  N3  H7  SING  N  N  21  
GO2  N3  H8  SING  N  N  22  
#   #
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
GO2  InChI             InChI                 1.03   "InChI=1S/C8H8N4S/c9-7(10)12-8-11-5-3-1-2-4-6(5)13-8/h1-4H,(H4,9,10,11,12)"  
GO2  InChIKey          InChI                 1.03   QMHWARSFUCGBJK-UHFFFAOYSA-N  
GO2  SMILES_CANONICAL  CACTVS                3.385  "NC(=N)Nc1sc2ccccc2n1"  
GO2  SMILES            CACTVS                3.385  "NC(=N)Nc1sc2ccccc2n1"  
GO2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "[H]/N=C(/N)\Nc1nc2ccccc2s1"  
GO2  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc2c(c1)nc(s2)NC(=N)N"  
#
_pdbx_chem_comp_identifier.comp_id          GO2
_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       "1-(1,3-benzothiazol-2-yl)guanidine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
GO2  "Create component"  2018-09-29  EBI   
GO2  "Initial release"   2019-02-27  RCSB  
##