data_X4P
#

_chem_comp.id                                   X4P
_chem_comp.name                                 2-chloropyridine-4-carboxamide
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H5 Cl N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-11-30
_chem_comp.pdbx_modified_date                   2020-12-04
_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                       156.570
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    X4P
_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       7KVL
_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
X4P  C1   C1   C   0  1  N  N  N  17.656  -0.855  44.952  -2.312  -0.552   0.002  C1   X4P   1  
X4P  C2   C2   C   0  1  Y  N  N  16.976   0.172  44.092  -0.994   0.125  -0.002  C2   X4P   2  
X4P  C3   C3   C   0  1  Y  N  N  16.107  -0.193  43.065  -0.903   1.520  -0.001  C3   X4P   3  
X4P  C4   C4   C   0  1  Y  N  N  15.500   0.793  42.307   0.346   2.111   0.001  C4   X4P   4  
X4P  C5   C5   C   0  1  Y  N  N  16.585   2.441  43.446   1.401   0.059  -0.003  C5   X4P   5  
X4P  C6   C6   C   0  1  Y  N  N  17.233   1.523  44.272   0.193  -0.614   0.000  C6   X4P   6  
X4P  N1   N1   N   0  1  N  N  N  17.690  -0.653  46.264  -3.444   0.179  -0.001  N1   X4P   7  
X4P  N2   N2   N   0  1  Y  N  N  15.733   2.099  42.496   1.442   1.377   0.003  N2   X4P   8  
X4P  O1   O1   O   0  1  N  N  N  18.195  -1.840  44.423  -2.372  -1.765   0.001  O1   X4P   9  
X4P  CL1  CL1  CL  0  0  N  N  N  16.871   4.139  43.680   2.884  -0.844  -0.000  CL1  X4P  10  
X4P  H1   H1   H   0  1  N  N  N  15.909  -1.235  42.863  -1.796   2.128  -0.003  H1   X4P  11  
X4P  H2   H2   H   0  1  N  N  N  14.810   0.498  41.531   0.426   3.188   0.002  H2   X4P  12  
X4P  H3   H3   H   0  1  N  N  N  17.920   1.857  45.035   0.166  -1.694   0.005  H3   X4P  13  
X4P  H4   H4   H   0  1  N  N  N  18.160  -1.305  46.858  -3.397   1.148  -0.004  H4   X4P  14  
X4P  H5   H5   H   0  1  N  N  N  17.245   0.151  46.658  -4.307  -0.264   0.002  H5   X4P  15  
#   #
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
X4P  C4  N2   DOUB  Y  N   1  
X4P  C4  C3   SING  Y  N   2  
X4P  N2  C5   SING  Y  N   3  
X4P  C3  C2   DOUB  Y  N   4  
X4P  C5  CL1  SING  N  N   5  
X4P  C5  C6   DOUB  Y  N   6  
X4P  C2  C6   SING  Y  N   7  
X4P  C2  C1   SING  N  N   8  
X4P  O1  C1   DOUB  N  N   9  
X4P  C1  N1   SING  N  N  10  
X4P  C3  H1   SING  N  N  11  
X4P  C4  H2   SING  N  N  12  
X4P  C6  H3   SING  N  N  13  
X4P  N1  H4   SING  N  N  14  
X4P  N1  H5   SING  N  N  15  
#   #
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
X4P  SMILES            ACDLabs               12.01  "C(N)(c1cc(Cl)ncc1)=O"  
X4P  InChI             InChI                 1.03   "InChI=1S/C6H5ClN2O/c7-5-3-4(6(8)10)1-2-9-5/h1-3H,(H2,8,10)"  
X4P  InChIKey          InChI                 1.03   DEMJOLRJLACBRX-UHFFFAOYSA-N  
X4P  SMILES_CANONICAL  CACTVS                3.385  "NC(=O)c1ccnc(Cl)c1"  
X4P  SMILES            CACTVS                3.385  "NC(=O)c1ccnc(Cl)c1"  
X4P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cnc(cc1C(=O)N)Cl"  
X4P  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cnc(cc1C(=O)N)Cl"  
#   #
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
X4P  "SYSTEMATIC NAME"  ACDLabs               12.01  2-chloropyridine-4-carboxamide     
X4P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  2-chloranylpyridine-4-carboxamide  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
X4P  "Create component"  2020-11-30  RCSB  
X4P  "Initial release"   2020-12-09  RCSB  
##
