data_LG4
#

_chem_comp.id                                   LG4
_chem_comp.name                                 5-METHYLPYRIDIN-2-AMINE
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H8 N2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        2-AMINO-5-PICOLINE
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2005-11-08
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       108.141
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LG4
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       2EUP
_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
LG4  N1    N1    N  0  1  Y  N  N  -8.277  71.715  15.297  -0.669  -1.149   0.002  N1    LG4   1  
LG4  C2    C2    C  0  1  Y  N  N  -8.651  71.435  16.563   0.651  -1.170  -0.004  C2    LG4   2  
LG4  C3    C3    C  0  1  Y  N  N  -8.730  70.120  17.000   1.377   0.004   0.001  C3    LG4   3  
LG4  C4    C4    C  0  1  Y  N  N  -8.418  69.079  16.113   0.706   1.219  -0.001  C4    LG4   4  
LG4  C5    C5    C  0  1  Y  N  N  -8.011  69.391  14.820  -0.677   1.210  -0.001  C5    LG4   5  
LG4  C6    C6    C  0  1  Y  N  N  -7.902  70.735  14.447  -1.345  -0.011   0.001  C6    LG4   6  
LG4  N7    N7    N  0  1  N  N  N  -7.478  71.068  13.205  -2.735  -0.036   0.000  N7    LG4   7  
LG4  C8    C8    C  0  1  N  N  N  -9.147  69.837  18.422   2.884  -0.034   0.001  C8    LG4   8  
LG4  H2    H2    H  0  1  N  N  N  -8.891  72.240  17.241   1.169  -2.117  -0.003  H2    LG4   9  
LG4  H4    H4    H  0  1  N  N  N  -8.493  68.049  16.430   1.251   2.151  -0.001  H4    LG4  10  
LG4  H5    H5    H  0  1  N  N  N  -7.782  68.607  14.114  -1.231   2.137  -0.002  H5    LG4  11  
LG4  HN71  1HN7  H  0  0  N  N  N  -7.200  70.419  12.497  -3.235   0.796  -0.001  HN71  LG4  12  
LG4  HN72  2HN7  H  0  0  N  N  N  -7.485  72.063  13.104  -3.205  -0.884   0.001  HN72  LG4  13  
LG4  H81   1H8   H  0  1  N  N  N  -9.698  68.886  18.460   3.247  -0.042   1.029  H81   LG4  14  
LG4  H82   2H8   H  0  1  N  N  N  -9.793  70.651  18.783   3.225  -0.933  -0.511  H82   LG4  15  
LG4  H83   3H8   H  0  1  N  N  N  -8.253  69.768  19.060   3.269   0.846  -0.514  H83   LG4  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
LG4  N1  C2    SING  Y  N   1  
LG4  N1  C6    DOUB  Y  N   2  
LG4  C2  C3    DOUB  Y  N   3  
LG4  C2  H2    SING  N  N   4  
LG4  C3  C4    SING  Y  N   5  
LG4  C3  C8    SING  N  N   6  
LG4  C4  C5    DOUB  Y  N   7  
LG4  C4  H4    SING  N  N   8  
LG4  C5  C6    SING  Y  N   9  
LG4  C5  H5    SING  N  N  10  
LG4  C6  N7    SING  N  N  11  
LG4  N7  HN71  SING  N  N  12  
LG4  N7  HN72  SING  N  N  13  
LG4  C8  H81   SING  N  N  14  
LG4  C8  H82   SING  N  N  15  
LG4  C8  H83   SING  N  N  16  
#   #
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
LG4  SMILES            ACDLabs               10.04  "n1cc(ccc1N)C"  
LG4  SMILES_CANONICAL  CACTVS                3.341  "Cc1ccc(N)nc1"  
LG4  SMILES            CACTVS                3.341  "Cc1ccc(N)nc1"  
LG4  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "Cc1ccc(nc1)N"  
LG4  SMILES            "OpenEye OEToolkits"  1.5.0  "Cc1ccc(nc1)N"  
LG4  InChI             InChI                 1.03   "InChI=1S/C6H8N2/c1-5-2-3-6(7)8-4-5/h2-4H,1H3,(H2,7,8)"  
LG4  InChIKey          InChI                 1.03   CMBSSVKZOPZBKW-UHFFFAOYSA-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
LG4  "SYSTEMATIC NAME"  ACDLabs               10.04  5-methylpyridin-2-amine  
LG4  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  5-methylpyridin-2-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
LG4  "Create component"   2005-11-08  RCSB  
LG4  "Modify descriptor"  2011-06-04  RCSB  
LG4  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     LG4
_pdbx_chem_comp_synonyms.name        2-AMINO-5-PICOLINE
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
