data_QYE
#

_chem_comp.id                                   QYE
_chem_comp.name                                 "7-chlorothieno[3,2-c]pyridin-4-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H5 Cl N2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "7-chloranylthieno[3,2-c]pyridin-4-amine"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-20
_chem_comp.pdbx_modified_date                   2021-06-25
_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                       184.646
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QYE
_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       7A4S
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
QYE  C1   C1   C   0  1  Y  N  N  45.869  5.209  17.609   1.646  -1.211  -0.001  C1   QYE   1  
QYE  N1   N1   N   0  1  N  N  N  46.347  4.568  18.676   3.009  -1.479  -0.000  N1   QYE   2  
QYE  S1   S1   S   0  1  Y  N  N  44.800  4.320  13.920  -0.506   2.083   0.004  S1   QYE   3  
QYE  C2   C2   C   0  1  Y  N  N  45.152  7.243  16.703  -0.525  -2.009   0.002  C2   QYE   4  
QYE  N2   N2   N   0  1  Y  N  N  45.634  6.538  17.734   0.784  -2.207   0.003  N2   QYE   5  
QYE  C3   C3   C   0  1  Y  N  N  44.851  6.667  15.484  -1.050  -0.750  -0.002  C3   QYE   6  
QYE  C4   C4   C   0  1  Y  N  N  45.071  5.303  15.320  -0.186   0.356   0.004  C4   QYE   7  
QYE  C5   C5   C   0  1  Y  N  N  45.587  4.557  16.386   1.194   0.132  -0.001  C5   QYE   8  
QYE  C6   C6   C   0  1  Y  N  N  45.740  3.165  16.016   1.944   1.375  -0.004  C6   QYE   9  
QYE  C7   C7   C   0  1  Y  N  N  45.464  2.945  14.715   1.205   2.468  -0.003  C7   QYE  10  
QYE  CL1  CL1  CL  0  0  N  N  N  44.192  7.630  14.191  -2.770  -0.517  -0.003  CL1  QYE  11  
QYE  H1   H1   H   0  1  N  N  N  46.458  5.214  19.432   3.323  -2.397   0.003  H1   QYE  12  
QYE  H2   H2   H   0  1  N  N  N  45.709  3.847  18.945   3.647  -0.748  -0.003  H2   QYE  13  
QYE  H3   H3   H   0  1  N  N  N  44.992  8.304  16.829  -1.190  -2.860   0.005  H3   QYE  14  
QYE  H4   H4   H   0  1  N  N  N  46.041  2.390  16.705   3.023   1.402  -0.008  H4   QYE  15  
QYE  H5   H5   H   0  1  N  N  N  45.642  2.001  14.221   1.604   3.471  -0.006  H5   QYE  16  
#   #
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
QYE  S1   C7  SING  Y  N   1  
QYE  S1   C4  SING  Y  N   2  
QYE  CL1  C3  SING  N  N   3  
QYE  C7   C6  DOUB  Y  N   4  
QYE  C4   C3  DOUB  Y  N   5  
QYE  C4   C5  SING  Y  N   6  
QYE  C3   C2  SING  Y  N   7  
QYE  C6   C5  SING  Y  N   8  
QYE  C5   C1  DOUB  Y  N   9  
QYE  C2   N2  DOUB  Y  N  10  
QYE  C1   N2  SING  Y  N  11  
QYE  C1   N1  SING  N  N  12  
QYE  N1   H1  SING  N  N  13  
QYE  N1   H2  SING  N  N  14  
QYE  C2   H3  SING  N  N  15  
QYE  C6   H4  SING  N  N  16  
QYE  C7   H5  SING  N  N  17  
#   #
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
QYE  InChI             InChI                 1.03   "InChI=1S/C7H5ClN2S/c8-5-3-10-7(9)4-1-2-11-6(4)5/h1-3H,(H2,9,10)"  
QYE  InChIKey          InChI                 1.03   DWRQGAFGEAHGJN-UHFFFAOYSA-N  
QYE  SMILES_CANONICAL  CACTVS                3.385  "Nc1ncc(Cl)c2sccc12"  
QYE  SMILES            CACTVS                3.385  "Nc1ncc(Cl)c2sccc12"  
QYE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1csc2c1c(ncc2Cl)N"  
QYE  SMILES            "OpenEye OEToolkits"  2.0.7  "c1csc2c1c(ncc2Cl)N"  
#
_pdbx_chem_comp_identifier.comp_id          QYE
_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       "7-chloranylthieno[3,2-c]pyridin-4-amine"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     QYE
_pdbx_chem_comp_synonyms.name        "7-chloranylthieno[3,2-c]pyridin-4-amine"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QYE  "Create component"  2020-08-20  PDBE  
QYE  "Modify synonyms"   2021-03-13  RCSB  
QYE  "Initial release"   2021-06-30  RCSB  
##
