data_9EI
#

_chem_comp.id                                   9EI
_chem_comp.name                                 "5-amino-N-(naphthalen-1-yl)pyridine-3-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H13 N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-10-08
_chem_comp.pdbx_modified_date                   2021-10-15
_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                       263.294
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9EI
_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       7SGU
_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
9EI  C4   C1   C  0  1  Y  N  N   0.222  69.438  37.484   1.325  -0.488  -0.214  C4   9EI   1  
9EI  C6   C2   C  0  1  N  N  N  -1.459  70.757  38.665  -1.028  -0.587   0.103  C6   9EI   2  
9EI  C7   C3   C  0  1  Y  N  N  -2.336  71.961  38.505  -2.367   0.025  -0.019  C7   9EI   3  
9EI  C8   C4   C  0  1  Y  N  N  -1.908  73.091  37.781  -3.515  -0.702   0.316  C8   9EI   4  
9EI  C10  C5   C  0  1  Y  N  N  -2.742  74.227  37.692  -4.750  -0.078   0.183  C10  9EI   5  
9EI  C1   C6   C  0  1  Y  N  N   1.899  67.158  37.584   3.823  -1.752  -0.211  C1   9EI   6  
9EI  C2   C7   C  0  1  Y  N  N   0.710  67.119  36.874   2.680  -2.470  -0.391  C2   9EI   7  
9EI  C3   C8   C  0  1  Y  N  N  -0.147  68.235  36.853   1.434  -1.850  -0.394  C3   9EI   8  
9EI  C12  C9   C  0  1  Y  N  N  -3.988  74.156  38.279  -4.801   1.234  -0.275  C12  9EI   9  
9EI  O18  O1   O  0  1  N  N  N  -1.500  70.075  39.651  -0.917  -1.734   0.492  O18  9EI  10  
9EI  N30  N1   N  0  1  N  N  N  -2.382  75.375  37.014  -5.926  -0.762   0.504  N30  9EI  11  
9EI  N13  N2   N  0  1  Y  N  N  -4.396  73.067  38.993  -3.699   1.888  -0.582  N13  9EI  12  
9EI  C15  C10  C  0  1  Y  N  N  -3.626  71.968  39.084  -2.507   1.340  -0.466  C15  9EI  13  
9EI  N5   N3   N  0  1  N  N  N  -0.689  70.478  37.567   0.071   0.124  -0.218  N5   9EI  14  
9EI  C22  C11  C  0  1  Y  N  N   2.335  68.296  38.272   3.754  -0.362  -0.018  C22  9EI  15  
9EI  C21  C12  C  0  1  Y  N  N   1.489  69.509  38.288   2.492   0.281  -0.019  C21  9EI  16  
9EI  C24  C13  C  0  1  Y  N  N   3.534  68.324  38.975   4.917   0.405   0.171  C24  9EI  17  
9EI  C26  C14  C  0  1  Y  N  N   3.893  69.512  39.634   4.815   1.750   0.355  C26  9EI  18  
9EI  C28  C15  C  0  1  Y  N  N   3.121  70.679  39.635   3.572   2.380   0.359  C28  9EI  19  
9EI  C20  C16  C  0  1  Y  N  N   1.892  70.679  38.975   2.425   1.670   0.175  C20  9EI  20  
9EI  H1   H1   H  0  1  N  N  N  -0.944  73.089  37.295  -3.443  -1.720   0.669  H1   9EI  21  
9EI  H2   H2   H  0  1  N  N  N   2.516  66.272  37.608   4.780  -2.251  -0.212  H2   9EI  22  
9EI  H3   H3   H  0  1  N  N  N   0.439  66.225  36.332   2.742  -3.538  -0.539  H3   9EI  23  
9EI  H4   H4   H  0  1  N  N  N  -1.099  68.168  36.347   0.543  -2.443  -0.539  H4   9EI  24  
9EI  H5   H5   H  0  1  N  N  N  -4.664  74.991  38.170  -5.758   1.723  -0.380  H5   9EI  25  
9EI  H6   H6   H  0  1  N  N  N  -3.119  76.047  37.081  -5.883  -1.677   0.823  H6   9EI  26  
9EI  H7   H7   H  0  1  N  N  N  -1.549  75.753  37.418  -6.785  -0.321   0.409  H7   9EI  27  
9EI  H8   H8   H  0  1  N  N  N  -3.992  71.092  39.599  -1.628   1.913  -0.723  H8   9EI  28  
9EI  H9   H9   H  0  1  N  N  N  -0.792  71.069  36.767  -0.010   1.062  -0.452  H9   9EI  29  
9EI  H10  H10  H  0  1  N  N  N   4.173  67.455  39.014   5.887  -0.070   0.170  H10  9EI  30  
9EI  H11  H11  H  0  1  N  N  N   4.827  69.525  40.176   5.710   2.337   0.500  H11  9EI  31  
9EI  H12  H12  H  0  1  N  N  N   3.472  71.567  40.140   3.518   3.449   0.507  H12  9EI  32  
9EI  H13  H13  H  0  1  N  N  N   1.260  71.555  38.988   1.469   2.172   0.176  H13  9EI  33  
#   #
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
9EI  C3   C2   DOUB  Y  N   1  
9EI  C3   C4   SING  Y  N   2  
9EI  C2   C1   SING  Y  N   3  
9EI  N30  C10  SING  N  N   4  
9EI  C4   N5   SING  N  N   5  
9EI  C4   C21  DOUB  Y  N   6  
9EI  N5   C6   SING  N  N   7  
9EI  C1   C22  DOUB  Y  N   8  
9EI  C10  C8   DOUB  Y  N   9  
9EI  C10  C12  SING  Y  N  10  
9EI  C8   C7   SING  Y  N  11  
9EI  C22  C21  SING  Y  N  12  
9EI  C22  C24  SING  Y  N  13  
9EI  C12  N13  DOUB  Y  N  14  
9EI  C21  C20  SING  Y  N  15  
9EI  C7   C6   SING  N  N  16  
9EI  C7   C15  DOUB  Y  N  17  
9EI  C6   O18  DOUB  N  N  18  
9EI  C24  C26  DOUB  Y  N  19  
9EI  C20  C28  DOUB  Y  N  20  
9EI  N13  C15  SING  Y  N  21  
9EI  C26  C28  SING  Y  N  22  
9EI  C8   H1   SING  N  N  23  
9EI  C1   H2   SING  N  N  24  
9EI  C2   H3   SING  N  N  25  
9EI  C3   H4   SING  N  N  26  
9EI  C12  H5   SING  N  N  27  
9EI  N30  H6   SING  N  N  28  
9EI  N30  H7   SING  N  N  29  
9EI  C15  H8   SING  N  N  30  
9EI  N5   H9   SING  N  N  31  
9EI  C24  H10  SING  N  N  32  
9EI  C26  H11  SING  N  N  33  
9EI  C28  H12  SING  N  N  34  
9EI  C20  H13  SING  N  N  35  
#   #
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
9EI  SMILES            ACDLabs               12.01  "O=C(Nc1cccc2ccccc21)c1cncc(N)c1"  
9EI  InChI             InChI                 1.03   "InChI=1S/C16H13N3O/c17-13-8-12(9-18-10-13)16(20)19-15-7-3-5-11-4-1-2-6-14(11)15/h1-10H,17H2,(H,19,20)"  
9EI  InChIKey          InChI                 1.03   GCOPBALHEUXTEM-UHFFFAOYSA-N  
9EI  SMILES_CANONICAL  CACTVS                3.385  "Nc1cncc(c1)C(=O)Nc2cccc3ccccc23"  
9EI  SMILES            CACTVS                3.385  "Nc1cncc(c1)C(=O)Nc2cccc3ccccc23"  
9EI  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)cccc2NC(=O)c3cc(cnc3)N"  
9EI  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)cccc2NC(=O)c3cc(cnc3)N"  
#   #
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
9EI  "SYSTEMATIC NAME"  ACDLabs               12.01  "5-amino-N-(naphthalen-1-yl)pyridine-3-carboxamide"  
9EI  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "5-azanyl-~{N}-naphthalen-1-yl-pyridine-3-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
9EI  "Create component"  2021-10-08  RCSB  
9EI  "Initial release"   2021-10-20  RCSB  
##
