data_W3J
#

_chem_comp.id                                   W3J
_chem_comp.name                                 "1,4,5,6-tetrahydropyrimidin-2-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C4 H9 N3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-24
_chem_comp.pdbx_modified_date                   2021-01-08
_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                       99.134
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    W3J
_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       5RRY
_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
W3J  N1  N1  N  0  1  N  N  N  6.616  22.606  18.059   0.297  -1.173  -0.046  N1  W3J   1  
W3J  N   N2  N  0  1  N  N  N  4.923  21.190  17.609   2.326   0.047  -0.058  N   W3J   2  
W3J  C   C1  C  0  1  N  N  N  5.550  22.273  17.299   0.952   0.036  -0.009  C   W3J   3  
W3J  N2  N3  N  0  1  N  N  N  5.204  23.069  16.273   0.321   1.161   0.069  N2  W3J   4  
W3J  C3  C2  C  0  1  N  N  N  5.899  24.318  15.956  -1.131   1.272   0.147  C3  W3J   5  
W3J  C2  C3  C  0  1  N  N  N  7.356  24.205  16.371  -1.797   0.000  -0.381  C2  W3J   6  
W3J  C1  C4  C  0  1  N  N  N  7.460  23.782  17.816  -1.135  -1.210   0.287  C1  W3J   7  
W3J  H1  H1  H  0  1  N  N  N  6.844  22.016  18.834   0.770  -1.984  -0.290  H1  W3J   8  
W3J  H2  H2  H  0  1  N  N  N  4.130  20.901  17.073   2.816  -0.788  -0.117  H2  W3J   9  
W3J  H3  H3  H  0  1  N  N  N  5.230  20.639  18.385   2.805   0.890  -0.033  H3  W3J  10  
W3J  H4  H4  H  0  1  N  N  N  5.839  24.507  14.874  -1.424   1.428   1.185  H4  W3J  11  
W3J  H5  H5  H  0  1  N  N  N  5.426  25.149  16.500  -1.459   2.124  -0.449  H5  W3J  12  
W3J  H6  H6  H  0  1  N  N  N  7.856  23.458  15.738  -2.860   0.016  -0.140  H6  W3J  13  
W3J  H7  H7  H  0  1  N  N  N  7.846  25.181  16.243  -1.664  -0.062  -1.461  H7  W3J  14  
W3J  H8  H8  H  0  1  N  N  N  8.506  23.533  18.048  -1.582  -2.131  -0.090  H8  W3J  15  
W3J  H9  H9  H  0  1  N  N  N  7.128  24.608  18.462  -1.261  -1.152   1.368  H9  W3J  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
W3J  C3  N2  SING  N  N   1  
W3J  C3  C2  SING  N  N   2  
W3J  N2  C   DOUB  N  N   3  
W3J  C2  C1  SING  N  N   4  
W3J  C   N   SING  N  N   5  
W3J  C   N1  SING  N  N   6  
W3J  C1  N1  SING  N  N   7  
W3J  N1  H1  SING  N  N   8  
W3J  N   H2  SING  N  N   9  
W3J  N   H3  SING  N  N  10  
W3J  C3  H4  SING  N  N  11  
W3J  C3  H5  SING  N  N  12  
W3J  C2  H6  SING  N  N  13  
W3J  C2  H7  SING  N  N  14  
W3J  C1  H8  SING  N  N  15  
W3J  C1  H9  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
W3J  SMILES            ACDLabs               12.01  "N1C(N)=NCCC1"  
W3J  InChI             InChI                 1.03   "InChI=1S/C4H9N3/c5-4-6-2-1-3-7-4/h1-3H2,(H3,5,6,7)"  
W3J  InChIKey          InChI                 1.03   PEHDFSFYZKSKGH-UHFFFAOYSA-N  
W3J  SMILES_CANONICAL  CACTVS                3.385  NC1=NCCCN1  
W3J  SMILES            CACTVS                3.385  NC1=NCCCN1  
W3J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C1CNC(=NC1)N"  
W3J  SMILES            "OpenEye OEToolkits"  2.0.7  "C1CNC(=NC1)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
W3J  "SYSTEMATIC NAME"  ACDLabs               12.01  "1,4,5,6-tetrahydropyrimidin-2-amine"  
W3J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1,4,5,6-tetrahydropyrimidin-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
W3J  "Create component"  2020-09-24  RCSB  
W3J  "Initial release"   2021-01-13  RCSB  
##
