data_8JF
#

_chem_comp.id                                   8JF
_chem_comp.name                                 "N-[5-(2,3-dimethylphenyl)-1,6-naphthyridin-7-yl]acetamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H17 N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-10-25
_chem_comp.pdbx_modified_date                   2020-03-27
_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                       291.347
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    8JF
_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       6US3
_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
8JF  C01  C1   C  0  1  Y  N  N  16.178  76.745  209.278  -0.196  -4.015  -0.202  C01  8JF   1  
8JF  C02  C2   C  0  1  Y  N  N  15.892  78.008  209.735  -1.573  -4.138  -0.357  C02  8JF   2  
8JF  N03  N1   N  0  1  Y  N  N  14.972  78.295  210.677  -2.366  -3.092  -0.346  N03  8JF   3  
8JF  C04  C3   C  0  1  Y  N  N  14.273  77.293  211.224  -1.880  -1.860  -0.184  C04  8JF   4  
8JF  C05  C4   C  0  1  Y  N  N  14.479  75.954  210.833  -0.484  -1.663  -0.020  C05  8JF   5  
8JF  C06  C5   C  0  1  Y  N  N  15.455  75.703  209.840   0.366  -2.779  -0.032  C06  8JF   6  
8JF  C07  C6   C  0  1  Y  N  N  13.327  77.578  212.190  -2.713  -0.728  -0.169  C07  8JF   7  
8JF  C08  C7   C  0  1  Y  N  N  12.606  76.544  212.765  -2.143   0.517   0.003  C08  8JF   8  
8JF  N09  N2   N  0  1  Y  N  N  12.790  75.245  212.402  -0.832   0.672   0.153  N09  8JF   9  
8JF  C10  C8   C  0  1  Y  N  N  13.710  74.947  211.450   0.007  -0.349   0.149  C10  8JF  10  
8JF  C11  C9   C  0  1  Y  N  N  13.807  73.515  211.080   1.459  -0.116   0.322  C11  8JF  11  
8JF  N12  N3   N  0  1  N  N  N  11.655  76.915  213.745  -2.966   1.643   0.019  N12  8JF  12  
8JF  C13  C10  C  0  1  Y  N  N  14.898  72.647  211.344   2.126   0.791  -0.502  C13  8JF  13  
8JF  C14  C11  C  0  1  Y  N  N  14.833  71.303  210.901   3.479   1.004  -0.336  C14  8JF  14  
8JF  C15  C12  C  0  1  Y  N  N  13.710  70.833  210.194   4.174   0.319   0.645  C15  8JF  15  
8JF  C16  C13  C  0  1  Y  N  N  12.647  71.682  209.921   3.519  -0.582   1.465  C16  8JF  16  
8JF  C17  C14  C  0  1  Y  N  N  12.705  73.007  210.355   2.164  -0.799   1.313  C17  8JF  17  
8JF  C18  C15  C  0  1  N  N  N  15.956  70.340  211.166   4.201   1.983  -1.225  C18  8JF  18  
8JF  C19  C16  C  0  1  N  N  N  16.117  73.117  212.103   1.370   1.537  -1.571  C19  8JF  19  
8JF  C20  C17  C  0  1  N  N  N  11.160  76.066  214.726  -2.443   2.855   0.290  C20  8JF  20  
8JF  C21  C18  C  0  1  N  N  N  10.139  76.720  215.617  -3.347   4.054   0.421  C21  8JF  21  
8JF  O22  O1   O  0  1  N  N  N  11.503  74.900  214.890  -1.245   2.982   0.431  O22  8JF  22  
8JF  H1   H1   H  0  1  N  N  N  16.927  76.572  208.520   0.430  -4.895  -0.211  H1   8JF  23  
8JF  H2   H2   H  0  1  N  N  N  16.445  78.832  209.308  -2.001  -5.121  -0.490  H2   8JF  24  
8JF  H3   H3   H  0  1  N  N  N  15.639  74.689  209.516   1.433  -2.665   0.090  H3   8JF  25  
8JF  H4   H4   H  0  1  N  N  N  13.151  78.599  212.495  -3.782  -0.831  -0.290  H4   8JF  26  
8JF  H5   H5   H  0  1  N  N  N  11.315  77.855  213.730  -3.914   1.554  -0.166  H5   8JF  27  
8JF  H6   H6   H  0  1  N  N  N  13.676  69.806  209.862   5.233   0.488   0.771  H6   8JF  28  
8JF  H7   H7   H  0  1  N  N  N  11.785  71.322  209.379   4.067  -1.114   2.228  H7   8JF  29  
8JF  H8   H8   H  0  1  N  N  N  11.880  73.667  210.129   1.654  -1.503   1.954  H8   8JF  30  
8JF  H9   H9   H  0  1  N  N  N  16.677  70.379  210.336   4.174   2.974  -0.771  H9   8JF  31  
8JF  H10  H10  H  0  1  N  N  N  16.461  70.615  212.104   5.236   1.667  -1.347  H10  8JF  32  
8JF  H11  H11  H  0  1  N  N  N  15.552  69.321  211.252   3.713   2.017  -2.199  H11  8JF  33  
8JF  H12  H12  H  0  1  N  N  N  16.861  73.511  211.395   0.928   2.437  -1.143  H12  8JF  34  
8JF  H13  H13  H  0  1  N  N  N  15.827  73.910  212.808   2.054   1.814  -2.373  H13  8JF  35  
8JF  H14  H14  H  0  1  N  N  N  16.551  72.273  212.659   0.581   0.899  -1.970  H14  8JF  36  
8JF  H15  H15  H  0  1  N  N  N   9.798  75.999  216.375  -4.381   3.747   0.264  H15  8JF  37  
8JF  H16  H16  H  0  1  N  N  N  10.591  77.590  216.116  -3.242   4.482   1.418  H16  8JF  38  
8JF  H17  H17  H  0  1  N  N  N   9.282  77.049  215.012  -3.072   4.799  -0.325  H17  8JF  39  
#   #
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
8JF  C01  C02  DOUB  Y  N   1  
8JF  C01  C06  SING  Y  N   2  
8JF  C02  N03  SING  Y  N   3  
8JF  C06  C05  DOUB  Y  N   4  
8JF  C16  C15  DOUB  Y  N   5  
8JF  C16  C17  SING  Y  N   6  
8JF  C15  C14  SING  Y  N   7  
8JF  C17  C11  DOUB  Y  N   8  
8JF  N03  C04  DOUB  Y  N   9  
8JF  C05  C04  SING  Y  N  10  
8JF  C05  C10  SING  Y  N  11  
8JF  C14  C18  SING  N  N  12  
8JF  C14  C13  DOUB  Y  N  13  
8JF  C11  C13  SING  Y  N  14  
8JF  C11  C10  SING  N  N  15  
8JF  C04  C07  SING  Y  N  16  
8JF  C13  C19  SING  N  N  17  
8JF  C10  N09  DOUB  Y  N  18  
8JF  C07  C08  DOUB  Y  N  19  
8JF  N09  C08  SING  Y  N  20  
8JF  C08  N12  SING  N  N  21  
8JF  N12  C20  SING  N  N  22  
8JF  C20  O22  DOUB  N  N  23  
8JF  C20  C21  SING  N  N  24  
8JF  C01  H1   SING  N  N  25  
8JF  C02  H2   SING  N  N  26  
8JF  C06  H3   SING  N  N  27  
8JF  C07  H4   SING  N  N  28  
8JF  N12  H5   SING  N  N  29  
8JF  C15  H6   SING  N  N  30  
8JF  C16  H7   SING  N  N  31  
8JF  C17  H8   SING  N  N  32  
8JF  C18  H9   SING  N  N  33  
8JF  C18  H10  SING  N  N  34  
8JF  C18  H11  SING  N  N  35  
8JF  C19  H12  SING  N  N  36  
8JF  C19  H13  SING  N  N  37  
8JF  C19  H14  SING  N  N  38  
8JF  C21  H15  SING  N  N  39  
8JF  C21  H16  SING  N  N  40  
8JF  C21  H17  SING  N  N  41  
#   #
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
8JF  SMILES            ACDLabs               12.01  "c2cnc1cc(NC(=O)C)nc(c1c2)c3c(C)c(C)ccc3"  
8JF  InChI             InChI                 1.03   "InChI=1S/C18H17N3O/c1-11-6-4-7-14(12(11)2)18-15-8-5-9-19-16(15)10-17(21-18)20-13(3)22/h4-10H,1-3H3,(H,20,21,22)"  
8JF  InChIKey          InChI                 1.03   PKMWVRXJFLQNGE-UHFFFAOYSA-N  
8JF  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)Nc1cc2ncccc2c(n1)c3cccc(C)c3C"  
8JF  SMILES            CACTVS                3.385  "CC(=O)Nc1cc2ncccc2c(n1)c3cccc(C)c3C"  
8JF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cccc(c1C)c2c3cccnc3cc(n2)NC(=O)C"  
8JF  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cccc(c1C)c2c3cccnc3cc(n2)NC(=O)C"  
#   #
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
8JF  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[5-(2,3-dimethylphenyl)-1,6-naphthyridin-7-yl]acetamide"  
8JF  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[5-(2,3-dimethylphenyl)-1,6-naphthyridin-7-yl]ethanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
8JF  "Create component"  2019-10-25  RCSB  
8JF  "Initial release"   2020-04-01  RCSB  
##
