data_8NF
#

_chem_comp.id                                   8NF
_chem_comp.name                                 "5-amino-2,4-dimethylpyridine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H10 N2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-12-21
_chem_comp.pdbx_modified_date                   2021-12-31
_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                       122.168
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    8NF
_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       7FB7
_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
8NF  C01  C1   C  0  1  N  N  N  13.114  20.053  41.093  -1.761   1.861  -0.001  C01  8NF   1  
8NF  C02  C2   C  0  1  Y  N  N  14.245  21.066  41.266  -0.718   0.773  -0.002  C02  8NF   2  
8NF  C03  C3   C  0  1  Y  N  N  15.404  20.678  41.894   0.632   1.084   0.001  C03  8NF   3  
8NF  C04  C4   C  0  1  Y  N  N  16.416  21.640  42.018   1.561   0.060  -0.000  C04  8NF   4  
8NF  C06  C5   C  0  1  Y  N  N  15.117  23.244  40.888  -0.095  -1.542  -0.001  C06  8NF   5  
8NF  C07  C6   C  0  1  Y  N  N  14.098  22.312  40.760  -1.088  -0.570   0.000  C07  8NF   6  
8NF  C08  C7   C  0  1  N  N  N  17.760  21.335  42.684   3.031   0.391   0.003  C08  8NF   7  
8NF  N05  N1   N  0  1  Y  N  N  16.246  22.851  41.521   1.178  -1.202  -0.003  N05  8NF   8  
8NF  N71  N2   N  0  1  N  N  N  12.909  22.780  40.073  -2.437  -0.934   0.003  N71  8NF   9  
8NF  H1   H1   H  0  1  N  N  N  13.251  19.508  40.147  -2.011   2.125  -1.029  H1   8NF  10  
8NF  H2   H2   H  0  1  N  N  N  13.128  19.341  41.931  -2.656   1.506   0.510  H2   8NF  11  
8NF  H3   H3   H  0  1  N  N  N  12.149  20.580  41.076  -1.371   2.738   0.515  H3   8NF  12  
8NF  H4   H4   H  0  1  N  N  N  15.530  19.675  42.275   0.955   2.114   0.003  H4   8NF  13  
8NF  H5   H5   H  0  1  N  N  N  15.013  24.245  40.497  -0.370  -2.586  -0.003  H5   8NF  14  
8NF  H6   H6   H  0  1  N  N  N  18.403  22.226  42.638   3.384   0.468   1.031  H6   8NF  15  
8NF  H7   H7   H  0  1  N  N  N  17.593  21.057  43.735   3.581  -0.397  -0.512  H7   8NF  16  
8NF  H8   H8   H  0  1  N  N  N  18.249  20.502  42.158   3.191   1.340  -0.509  H8   8NF  17  
8NF  H9   H9   H  0  1  N  N  N  12.236  22.042  40.031  -2.686  -1.871   0.005  H9   8NF  18  
8NF  H10  H10  H  0  1  N  N  N  12.521  23.557  40.569  -3.124  -0.249   0.004  H10  8NF  19  
#   #
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
8NF  N71  C07  SING  N  N   1  
8NF  C07  C06  SING  Y  N   2  
8NF  C07  C02  DOUB  Y  N   3  
8NF  C06  N05  DOUB  Y  N   4  
8NF  C01  C02  SING  N  N   5  
8NF  C02  C03  SING  Y  N   6  
8NF  N05  C04  SING  Y  N   7  
8NF  C03  C04  DOUB  Y  N   8  
8NF  C04  C08  SING  N  N   9  
8NF  C01  H1   SING  N  N  10  
8NF  C01  H2   SING  N  N  11  
8NF  C01  H3   SING  N  N  12  
8NF  C03  H4   SING  N  N  13  
8NF  C06  H5   SING  N  N  14  
8NF  C08  H6   SING  N  N  15  
8NF  C08  H7   SING  N  N  16  
8NF  C08  H8   SING  N  N  17  
8NF  N71  H9   SING  N  N  18  
8NF  N71  H10  SING  N  N  19  
#   #
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
8NF  InChI             InChI                 1.03   "InChI=1S/C7H10N2/c1-5-3-6(2)9-4-7(5)8/h3-4H,8H2,1-2H3"  
8NF  InChIKey          InChI                 1.03   SHSQTJRJQHPJRQ-UHFFFAOYSA-N  
8NF  SMILES_CANONICAL  CACTVS                3.385  "Cc1cc(C)c(N)cn1"  
8NF  SMILES            CACTVS                3.385  "Cc1cc(C)c(N)cn1"  
8NF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(ncc1N)C"  
8NF  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(ncc1N)C"  
#
_pdbx_chem_comp_identifier.comp_id          8NF
_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       "4,6-dimethylpyridin-3-amine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
8NF  "Create component"  2021-12-21  PDBJ  
8NF  "Modify name"       2021-12-26  PDBJ  
8NF  "Modify name"       2021-12-27  PDBJ  
8NF  "Initial release"   2022-01-05  RCSB  
##
