data_GB9
#

_chem_comp.id                                   GB9
_chem_comp.name                                 "N-(6-chloranylpyridin-3-yl)-4-fluoranyl-benzamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H8 Cl F N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ztz240
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-17
_chem_comp.pdbx_modified_date                   2020-11-05
_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                       250.656
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GB9
_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       7CR1
_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
GB9  C1   C1   C   0  1  Y  N  N  86.621  130.213  103.585  -2.301  -0.226  -0.011  C1   GB9   1  
GB9  C10  C2   C   0  1  Y  N  N  84.869  129.066  101.666  -5.038   0.197  -0.038  C10  GB9   2  
GB9  C11  C3   C   0  1  Y  N  N  91.428  133.860  105.351   3.326  -0.964   0.469  C11  GB9   3  
GB9  C12  C4   C   0  1  Y  N  N  91.499  133.582  106.628   4.082   0.092  -0.009  C12  GB9   4  
GB9  C2   C5   C   0  1  Y  N  N  89.646  132.292  104.996   1.381   0.383   0.171  C2   GB9   5  
GB9  C3   C6   C   0  1  N  N  N  87.571  130.841  104.611  -0.841  -0.451   0.003  C3   GB9   6  
GB9  C4   C7   C   0  1  Y  N  N  85.431  129.384  104.038  -3.171  -1.287  -0.270  C4   GB9   7  
GB9  C5   C8   C   0  1  Y  N  N  86.832  130.404  102.306  -2.816   1.048   0.240  C5   GB9   8  
GB9  C6   C9   C   0  1  Y  N  N  90.430  133.160  104.493   1.952  -0.824   0.564  C6   GB9   9  
GB9  C7   C10  C   0  1  Y  N  N  84.619  128.850  103.150  -4.532  -1.071  -0.283  C7   GB9  10  
GB9  C8   C11  C   0  1  Y  N  N  85.892  129.786  101.278  -4.179   1.251   0.231  C8   GB9  11  
GB9  C9   C12  C   0  1  Y  N  N  89.728  131.970  106.476   2.205   1.401  -0.289  C9   GB9  12  
GB9  F1   F1   F   0  1  N  N  N  84.031  128.514  100.743  -6.373   0.403  -0.052  F1   GB9  13  
GB9  N1   N1   N   0  1  N  N  N  88.685  131.639  104.118  -0.003   0.574   0.254  N1   GB9  14  
GB9  N2   N2   N   0  1  Y  N  N  90.587  132.573  107.213   3.510   1.226  -0.369  N2   GB9  15  
GB9  O1   O1   O   0  1  N  N  N  87.389  130.670  105.765  -0.395  -1.562  -0.211  O1   GB9  16  
GB9  CL1  CL1  CL  0  0  N  N  N  92.701  134.429  107.641   5.805  -0.076  -0.138  CL1  GB9  17  
GB9  H8   H1   H   0  1  N  N  N  92.091  134.595  104.920   3.803  -1.888   0.761  H8   GB9  18  
GB9  H2   H2   H   0  1  N  N  N  85.251  129.232  105.092  -2.778  -2.275  -0.461  H2   GB9  19  
GB9  H3   H3   H   0  1  N  N  N  87.672  130.999  101.980  -2.147   1.872   0.441  H3   GB9  20  
GB9  H4   H4   H   0  1  N  N  N  90.372  133.390  103.439   1.338  -1.632   0.934  H4   GB9  21  
GB9  H5   H5   H   0  1  N  N  N  83.776  128.259  103.475  -5.206  -1.889  -0.491  H5   GB9  22  
GB9  H6   H6   H   0  1  N  N  N  86.070  129.942  100.224  -4.578   2.237   0.420  H6   GB9  23  
GB9  H7   H7   H   0  1  N  N  N  89.065  131.235  106.908   1.773   2.342  -0.597  H7   GB9  24  
GB9  H1   H8   H   0  1  N  N  N  88.795  131.744  103.130  -0.359   1.444   0.491  H1   GB9  25  
#   #
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
GB9  F1   C10  SING  N  N   1  
GB9  C8   C10  DOUB  Y  N   2  
GB9  C8   C5   SING  Y  N   3  
GB9  C10  C7   SING  Y  N   4  
GB9  C5   C1   DOUB  Y  N   5  
GB9  C7   C4   DOUB  Y  N   6  
GB9  C1   C4   SING  Y  N   7  
GB9  C1   C3   SING  N  N   8  
GB9  N1   C3   SING  N  N   9  
GB9  N1   C2   SING  N  N  10  
GB9  C6   C2   DOUB  Y  N  11  
GB9  C6   C11  SING  Y  N  12  
GB9  C3   O1   DOUB  N  N  13  
GB9  C2   C9   SING  Y  N  14  
GB9  C11  C12  DOUB  Y  N  15  
GB9  C9   N2   DOUB  Y  N  16  
GB9  C12  N2   SING  Y  N  17  
GB9  C12  CL1  SING  N  N  18  
GB9  C11  H8   SING  N  N  19  
GB9  C4   H2   SING  N  N  20  
GB9  C5   H3   SING  N  N  21  
GB9  C6   H4   SING  N  N  22  
GB9  C7   H5   SING  N  N  23  
GB9  C8   H6   SING  N  N  24  
GB9  C9   H7   SING  N  N  25  
GB9  N1   H1   SING  N  N  26  
#   #
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
GB9  InChI             InChI                 1.03   "InChI=1S/C12H8ClFN2O/c13-11-6-5-10(7-15-11)16-12(17)8-1-3-9(14)4-2-8/h1-7H,(H,16,17)"  
GB9  InChIKey          InChI                 1.03   URPKVELJRWKNQS-UHFFFAOYSA-N  
GB9  SMILES_CANONICAL  CACTVS                3.385  "Fc1ccc(cc1)C(=O)Nc2ccc(Cl)nc2"  
GB9  SMILES            CACTVS                3.385  "Fc1ccc(cc1)C(=O)Nc2ccc(Cl)nc2"  
GB9  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1C(=O)Nc2ccc(nc2)Cl)F"  
GB9  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1C(=O)Nc2ccc(nc2)Cl)F"  
#
_pdbx_chem_comp_identifier.comp_id          GB9
_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       "~{N}-(6-chloranylpyridin-3-yl)-4-fluoranyl-benzamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
GB9  "Create component"  2020-08-17  PDBJ  
GB9  "Initial release"   2020-09-16  RCSB  
GB9  "Modify synonyms"   2020-11-05  PDBJ  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     GB9
_pdbx_chem_comp_synonyms.name        ztz240
_pdbx_chem_comp_synonyms.provenance  AUTHOR
_pdbx_chem_comp_synonyms.type        ?
##
