data_N5J
#

_chem_comp.id                                   N5J
_chem_comp.name                                 "3H-pyrido[3,4-d]pyrimidin-4-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H5 N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-11-30
_chem_comp.pdbx_modified_date                   2016-01-15
_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                       147.134
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    N5J
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       ?
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
N5J  O    O    O  0  1  N  N  N  ?  ?  ?   1.746  -1.977   0.003  O    N5J   1  
N5J  C1   C1   C  0  1  N  N  N  ?  ?  ?   1.374  -0.819   0.002  C1   N5J   2  
N5J  N1   N1   N  0  1  N  N  N  ?  ?  ?   2.260   0.207   0.000  N1   N5J   3  
N5J  C2   C2   C  0  1  N  N  N  ?  ?  ?   1.826   1.494  -0.001  C2   N5J   4  
N5J  N2   N2   N  0  1  N  N  N  ?  ?  ?   0.571   1.829  -0.001  N2   N5J   5  
N5J  C3   C3   C  0  1  Y  N  N  ?  ?  ?  -0.411   0.895   0.001  C3   N5J   6  
N5J  N3   N3   N  0  1  Y  N  N  ?  ?  ?  -2.681   0.285   0.002  N3   N5J   7  
N5J  C4   C4   C  0  1  Y  N  N  ?  ?  ?  -1.767   1.232   0.001  C4   N5J   8  
N5J  C5   C5   C  0  1  Y  N  N  ?  ?  ?  -2.378  -1.001   0.003  C5   N5J   9  
N5J  C6   C6   C  0  1  Y  N  N  ?  ?  ?  -1.066  -1.431  -0.007  C6   N5J  10  
N5J  C7   C7   C  0  1  Y  N  N  ?  ?  ?  -0.055  -0.473  -0.003  C7   N5J  11  
N5J  HN1  HN1  H  0  1  N  N  N  ?  ?  ?   3.211   0.020  -0.000  HN1  N5J  12  
N5J  H2   H2   H  0  1  N  N  N  ?  ?  ?   2.565   2.282  -0.002  H2   N5J  13  
N5J  H4   H4   H  0  1  N  N  N  ?  ?  ?  -2.065   2.270   0.000  H4   N5J  14  
N5J  H5   H5   H  0  1  N  N  N  ?  ?  ?  -3.174  -1.731   0.004  H5   N5J  15  
N5J  H6   H6   H  0  1  N  N  N  ?  ?  ?  -0.829  -2.485  -0.006  H6   N5J  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
N5J  O   C1   DOUB  N  N   1  
N5J  C1  N1   SING  N  N   2  
N5J  C1  C7   SING  N  N   3  
N5J  N1  C2   SING  N  N   4  
N5J  C2  N2   DOUB  N  N   5  
N5J  N2  C3   SING  N  N   6  
N5J  C3  C4   DOUB  Y  N   7  
N5J  C3  C7   SING  Y  N   8  
N5J  N3  C4   SING  Y  N   9  
N5J  N3  C5   DOUB  Y  N  10  
N5J  C5  C6   SING  Y  N  11  
N5J  C6  C7   DOUB  Y  N  12  
N5J  N1  HN1  SING  N  N  13  
N5J  C2  H2   SING  N  N  14  
N5J  C4  H4   SING  N  N  15  
N5J  C5  H5   SING  N  N  16  
N5J  C6  H6   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
N5J  InChI             InChI                 1.03   "InChI=1S/C7H5N3O/c11-7-5-1-2-8-3-6(5)9-4-10-7/h1-4H,(H,9,10,11)"  
N5J  InChIKey          InChI                 1.03   QMOPAFMMLWUTKI-UHFFFAOYSA-N  
N5J  SMILES_CANONICAL  CACTVS                3.385  O=C1NC=Nc2cnccc12  
N5J  SMILES            CACTVS                3.385  O=C1NC=Nc2cnccc12  
N5J  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "c1cncc2c1C(=O)NC=N2"  
N5J  SMILES            "OpenEye OEToolkits"  1.7.6  "c1cncc2c1C(=O)NC=N2"  
#
_pdbx_chem_comp_identifier.comp_id          N5J
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  1.7.6
_pdbx_chem_comp_identifier.identifier       "3H-pyrido[3,4-d]pyrimidin-4-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
N5J  "Create component"  2015-11-30  EBI   
N5J  "Initial release"   2016-01-20  RCSB  
##
