data_SN4
#

_chem_comp.id                                   SN4
_chem_comp.name                                 6-methoxypyridine-3-carbothioamide
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H8 N2 O S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-11
_chem_comp.pdbx_modified_date                   2020-07-17
_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                       168.216
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SN4
_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       5R8Z
_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
SN4  N1  N1  N  0  1  N  N  N  52.548  113.672  29.475   2.550  -1.653   0.504  N1  SN4   1  
SN4  C4  C1  C  0  1  Y  N  N  51.689  115.621  30.589   0.668  -0.143   0.104  C4  SN4   2  
SN4  C5  C2  C  0  1  Y  N  N  50.489  116.237  30.924  -0.260  -1.137  -0.211  C5  SN4   3  
SN4  C6  C3  C  0  1  N  N  N  51.656  114.682  29.468   2.112  -0.441   0.107  C6  SN4   4  
SN4  N   N2  N  0  1  Y  N  N  50.381  117.163  31.883  -1.549  -0.872  -0.219  N   SN4   5  
SN4  C   C4  C  0  1  N  N  N  52.599  118.963  34.058  -4.188  -0.553  -0.294  C   SN4   6  
SN4  O   O1  O  0  1  N  N  N  51.426  118.515  33.459  -3.353   0.555   0.045  O   SN4   7  
SN4  C1  C5  C  0  1  Y  N  N  51.510  117.497  32.542  -2.016   0.333   0.068  C1  SN4   8  
SN4  C2  C6  C  0  1  Y  N  N  52.777  116.927  32.304  -1.153   1.376   0.392  C2  SN4   9  
SN4  C3  C7  C  0  1  Y  N  N  52.854  115.963  31.300   0.206   1.145   0.413  C3  SN4  10  
SN4  S   S1  S  0  1  N  N  N  50.571  114.859  28.237   3.233   0.751  -0.396  S   SN4  11  
SN4  H1  H1  H  0  1  N  N  N  52.561  113.011  28.724   1.914  -2.328   0.789  H1  SN4  12  
SN4  H2  H2  H  0  1  N  N  N  53.197  113.583  30.231   3.499  -1.850   0.502  H2  SN4  13  
SN4  H3  H3  H  0  1  N  N  N  49.599  115.954  30.382   0.083  -2.133  -0.450  H3  SN4  14  
SN4  H4  H4  H  0  1  N  N  N  52.365  119.775  34.762  -3.934  -0.908  -1.293  H4  SN4  15  
SN4  H5  H5  H  0  1  N  N  N  53.074  118.132  34.601  -4.036  -1.357   0.426  H5  SN4  16  
SN4  H6  H6  H  0  1  N  N  N  53.286  119.336  33.284  -5.232  -0.241  -0.275  H6  SN4  17  
SN4  H7  H7  H  0  1  N  N  N  53.646  117.223  32.872  -1.544   2.356   0.624  H7  SN4  18  
SN4  H8  H8  H  0  1  N  N  N  53.795  115.485  31.071   0.898   1.936   0.662  H8  SN4  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
SN4  S   C6  DOUB  N  N   1  
SN4  C6  N1  SING  N  N   2  
SN4  C6  C4  SING  N  N   3  
SN4  C4  C5  DOUB  Y  N   4  
SN4  C4  C3  SING  Y  N   5  
SN4  C5  N   SING  Y  N   6  
SN4  C3  C2  DOUB  Y  N   7  
SN4  N   C1  DOUB  Y  N   8  
SN4  C2  C1  SING  Y  N   9  
SN4  C1  O   SING  N  N  10  
SN4  O   C   SING  N  N  11  
SN4  N1  H1  SING  N  N  12  
SN4  N1  H2  SING  N  N  13  
SN4  C5  H3  SING  N  N  14  
SN4  C   H4  SING  N  N  15  
SN4  C   H5  SING  N  N  16  
SN4  C   H6  SING  N  N  17  
SN4  C2  H7  SING  N  N  18  
SN4  C3  H8  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
SN4  InChI             InChI                 1.03   "InChI=1S/C7H8N2OS/c1-10-6-3-2-5(4-9-6)7(8)11/h2-4H,1H3,(H2,8,11)"  
SN4  InChIKey          InChI                 1.03   YAKXWVMVPOHRGZ-UHFFFAOYSA-N  
SN4  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(cn1)C(N)=S"  
SN4  SMILES            CACTVS                3.385  "COc1ccc(cn1)C(N)=S"  
SN4  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "COc1ccc(cn1)C(=S)N"  
SN4  SMILES            "OpenEye OEToolkits"  2.0.6  "COc1ccc(cn1)C(=S)N"  
#
_pdbx_chem_comp_identifier.comp_id          SN4
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       6-methoxypyridine-3-carbothioamide
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SN4  "Create component"  2020-03-11  RCSB  
SN4  "Initial release"   2020-07-22  RCSB  
##
