data_58I
#

_chem_comp.id                                   58I
_chem_comp.name                                 4-azaniumylbutylazanium
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C4 H14 N2"
_chem_comp.mon_nstd_parent_comp_id              PUT
_chem_comp.pdbx_synonyms                        "Butane-1,4-diyldiammonium; Putrescinium"
_chem_comp.pdbx_formal_charge                   2
_chem_comp.pdbx_initial_date                    2021-07-08
_chem_comp.pdbx_modified_date                   2021-08-06
_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                       90.167
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    58I
_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       7ATG
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
58I  N2    N1   N  1  1  N  N  N   2.646  -8.569  28.282  -3.093   0.206  -0.000  N2    58I   1  
58I  C4    C1   C  0  1  N  N  N   2.194  -8.126  26.928  -1.841  -0.563   0.000  C4    58I   2  
58I  C3    C2   C  0  1  N  N  N   0.740  -8.487  26.685  -0.652   0.400  -0.000  C3    58I   3  
58I  C2    C3   C  0  1  N  N  N  -0.198  -7.628  27.529   0.652  -0.400   0.000  C2    58I   4  
58I  C1    C4   C  0  1  N  N  N  -1.651  -7.872  27.157   1.841   0.563  -0.000  C1    58I   5  
58I  N1    N2   N  1  1  N  N  N  -1.960  -7.262  25.826   3.093  -0.206   0.000  N1    58I   6  
58I  HN21  H1   H  0  0  N  N  N   3.605  -8.318  28.412  -3.877  -0.429   0.000  HN21  58I   7  
58I  HN22  H2   H  0  0  N  N  N   2.087  -8.124  28.982  -3.131   0.787   0.823  HN22  58I   8  
58I  H3    H3   H  0  1  N  N  N   2.548  -9.561  28.358  -3.131   0.786  -0.824  H3    58I   9  
58I  H41   H4   H  0  1  N  N  N   2.817  -8.615  26.165  -1.800  -1.190   0.891  H41   58I  10  
58I  H42   H5   H  0  1  N  N  N   2.310  -7.035  26.851  -1.800  -1.191  -0.889  H42   58I  11  
58I  H31   H6   H  0  1  N  N  N   0.506  -8.332  25.621  -0.693   1.028  -0.891  H31   58I  12  
58I  H32   H7   H  0  1  N  N  N   0.586  -9.545  26.944  -0.693   1.029   0.889  H32   58I  13  
58I  H21   H8   H  0  1  N  N  N  -0.053  -7.876  28.591   0.693  -1.028   0.891  H21   58I  14  
58I  H22   H9   H  0  1  N  N  N   0.041  -6.567  27.364   0.693  -1.029  -0.889  H22   58I  15  
58I  HN11  H10  H  0  0  N  N  N  -2.301  -7.422  27.921   1.800   1.190  -0.891  HN11  58I  16  
58I  H1    H11  H  0  1  N  N  N  -1.836  -8.955  27.111   1.800   1.191   0.889  H1    58I  17  
58I  H2    H12  H  0  1  N  N  N  -2.918  -7.431  25.596   3.877   0.429  -0.000  H2    58I  18  
58I  HN12  H13  H  0  0  N  N  N  -1.795  -6.276  25.865   3.131  -0.786   0.824  HN12  58I  19  
58I  H14   H14  H  0  1  N  N  N  -1.372  -7.671  25.128   3.131  -0.787  -0.823  H14   58I  20  
#   #
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
58I  N1  C1    SING  N  N   1  
58I  C3  C4    SING  N  N   2  
58I  C3  C2    SING  N  N   3  
58I  C4  N2    SING  N  N   4  
58I  C1  C2    SING  N  N   5  
58I  N2  HN21  SING  N  N   6  
58I  N2  HN22  SING  N  N   7  
58I  N2  H3    SING  N  N   8  
58I  C4  H41   SING  N  N   9  
58I  C4  H42   SING  N  N  10  
58I  C3  H31   SING  N  N  11  
58I  C3  H32   SING  N  N  12  
58I  C2  H21   SING  N  N  13  
58I  C2  H22   SING  N  N  14  
58I  C1  HN11  SING  N  N  15  
58I  C1  H1    SING  N  N  16  
58I  N1  H2    SING  N  N  17  
58I  N1  HN12  SING  N  N  18  
58I  N1  H14   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
58I  InChI             InChI                 1.03   InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2/p+2  
58I  InChIKey          InChI                 1.03   KIDHWZJUCRJVML-UHFFFAOYSA-P  
58I  SMILES_CANONICAL  CACTVS                3.385  "[NH3+]CCCC[NH3+]"  
58I  SMILES            CACTVS                3.385  "[NH3+]CCCC[NH3+]"  
58I  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C(CC[NH3+])C[NH3+]"  
58I  SMILES            "OpenEye OEToolkits"  2.0.7  "C(CC[NH3+])C[NH3+]"  
#
_pdbx_chem_comp_identifier.comp_id          58I
_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-azaniumylbutylazanium
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  58I  "Butane-1,4-diyldiammonium"  PUBCHEM  ?  
2  58I  Putrescinium                 PUBCHEM  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
58I  "Create component"  2021-07-08  PDBE  
58I  "Initial release"   2021-08-11  RCSB  
##
