data_2I3
#

_chem_comp.id                                   2I3
_chem_comp.name                                 "6-chloranylimidazo[2,1-b][1,3]thiazole"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C5 H3 Cl N2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2022-01-26
_chem_comp.pdbx_modified_date                   2022-04-22
_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                       158.609
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    2I3
_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       7WPX
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
2I3  N1  N1   N   0  1  Y  N  N  -7.469  -3.227  11.566   0.628  -1.016   0.000  N1  2I3   1  
2I3  C2  C1   C   0  1  Y  N  N  -6.459  -3.081  12.374  -0.599  -0.549   0.000  C2  2I3   2  
2I3  C4  C2   C   0  1  Y  N  N  -4.228  -3.196  12.667  -1.797   1.432  -0.000  C4  2I3   3  
2I3  CL  CL1  CL  0  0  N  N  N  -7.698  -4.010   8.975   3.219  -0.109  -0.000  CL  2I3   4  
2I3  C   C3   C   0  1  Y  N  N  -6.862  -3.614  10.426   1.487   0.013   0.000  C   2I3   5  
2I3  S   S1   S   0  1  Y  N  N  -6.234  -2.631  14.014  -2.312  -0.994  -0.000  S   2I3   6  
2I3  C3  C4   C   0  1  Y  N  N  -4.621  -2.813  13.882  -2.886   0.683  -0.000  C3  2I3   7  
2I3  N   N2   N   0  1  Y  N  N  -5.266  -3.347  11.798  -0.569   0.812   0.000  N   2I3   8  
2I3  C1  C5   C   0  1  Y  N  N  -5.490  -3.697  10.520   0.780   1.156   0.000  C1  2I3   9  
2I3  H1  H1   H   0  1  N  N  N  -3.196  -3.368  12.400  -1.870   2.509  -0.001  H1  2I3  10  
2I3  H2  H2   H   0  1  N  N  N  -3.936  -2.640  14.699  -3.912   1.022   0.000  H2  2I3  11  
2I3  H3  H3   H   0  1  N  N  N  -4.775  -3.973   9.759   1.184   2.158   0.001  H3  2I3  12  
#   #
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
2I3  CL  C   SING  N  N   1  
2I3  C   C1  DOUB  Y  N   2  
2I3  C   N1  SING  Y  N   3  
2I3  C1  N   SING  Y  N   4  
2I3  N1  C2  DOUB  Y  N   5  
2I3  N   C2  SING  Y  N   6  
2I3  N   C4  SING  Y  N   7  
2I3  C2  S   SING  Y  N   8  
2I3  C4  C3  DOUB  Y  N   9  
2I3  C3  S   SING  Y  N  10  
2I3  C4  H1  SING  N  N  11  
2I3  C3  H2  SING  N  N  12  
2I3  C1  H3  SING  N  N  13  
#   #
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
2I3  InChI             InChI                 1.03   "InChI=1S/C5H3ClN2S/c6-4-3-8-1-2-9-5(8)7-4/h1-3H"  
2I3  InChIKey          InChI                 1.03   WOZMDYAJHVHPMD-UHFFFAOYSA-N  
2I3  SMILES_CANONICAL  CACTVS                3.385  Clc1cn2ccsc2n1  
2I3  SMILES            CACTVS                3.385  Clc1cn2ccsc2n1  
2I3  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1csc2n1cc(n2)Cl"  
2I3  SMILES            "OpenEye OEToolkits"  2.0.7  "c1csc2n1cc(n2)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          2I3
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "6-chloranylimidazo[2,1-b][1,3]thiazole"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
2I3  "Create component"  2022-01-26  PDBJ  
2I3  "Initial release"   2022-04-27  RCSB  
##
