data_BXE
#

_chem_comp.id                                   BXE
_chem_comp.name                                 "[3-(2~{H}-1,2,3,4-tetrazol-5-yl)propanoylamino]azanium"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C4 H9 N6 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2017-10-27
_chem_comp.pdbx_modified_date                   2019-02-22
_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                       157.154
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BXE
_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       6ETV
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
BXE  NAD  N1  N  0  1  Y  N  N  -0.458  -11.002  -17.377  -2.421   0.008  -1.039  NAD  BXE   1  
BXE  NAB  N2  N  0  1  Y  N  N   0.085  -12.222  -17.331  -3.576   0.379  -0.605  NAB  BXE   2  
BXE  NAA  N3  N  0  1  Y  N  N  -0.817  -13.102  -17.188  -3.582   0.321   0.681  NAA  BXE   3  
BXE  NAC  N4  N  0  1  Y  N  N  -1.994  -12.527  -17.116  -2.427  -0.091   1.082  NAC  BXE   4  
BXE  CAE  C1  C  0  1  Y  N  N  -1.758  -11.237  -17.232  -1.679  -0.294  -0.003  CAE  BXE   5  
BXE  CAF  C2  C  0  1  N  N  N  -2.823  -10.154  -17.205  -0.251  -0.776  -0.031  CAF  BXE   6  
BXE  CAG  C3  C  0  1  N  N  N  -2.420   -8.994  -18.092   0.695   0.425   0.024  CAG  BXE   7  
BXE  CAH  C4  C  0  1  N  N  N  -3.499   -7.935  -18.043   2.122  -0.058  -0.005  CAH  BXE   8  
BXE  OAI  O1  O  0  1  N  N  N  -4.649   -8.139  -18.465   2.359  -1.246  -0.063  OAI  BXE   9  
BXE  NAJ  N5  N  0  1  N  N  N  -3.152   -6.778  -17.478   3.135   0.830   0.035  NAJ  BXE  10  
BXE  NAK  N6  N  1  1  N  N  N  -4.118   -5.822  -17.397   4.428   0.392   0.009  NAK  BXE  11  
BXE  HAB  H1  H  0  1  N  N  N   1.064  -12.414  -17.400  -4.322   0.659  -1.159  HAB  BXE  12  
BXE  HAG  H2  H  0  1  N  N  N  -2.948   -9.795  -16.173  -0.069  -1.422   0.828  HAG  BXE  13  
BXE  HAF  H3  H  0  1  N  N  N  -3.774  -10.572  -17.565  -0.075  -1.336  -0.950  HAF  BXE  14  
BXE  HAI  H4  H  0  1  N  N  N  -2.297   -9.347  -19.127   0.512   1.070  -0.835  HAI  BXE  15  
BXE  HAH  H5  H  0  1  N  N  N  -1.471   -8.569  -17.734   0.518   0.984   0.943  HAH  BXE  16  
BXE  HAJ  H6  H  0  1  N  N  N  -2.228   -6.620  -17.131   2.945   1.780   0.082  HAJ  BXE  17  
BXE  HAK  H7  H  0  1  N  N  N  -3.743   -5.005  -16.958   4.597  -0.205   0.804  HAK  BXE  18  
BXE  HAL  H8  H  0  1  N  N  N  -4.435   -5.590  -18.317   4.591  -0.125  -0.841  HAL  BXE  19  
BXE  HAM  H9  H  0  1  N  N  N  -4.885   -6.168  -16.857   5.052   1.185   0.045  HAM  BXE  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
BXE  OAI  CAH  DOUB  N  N   1  
BXE  CAG  CAH  SING  N  N   2  
BXE  CAG  CAF  SING  N  N   3  
BXE  CAH  NAJ  SING  N  N   4  
BXE  NAJ  NAK  SING  N  N   5  
BXE  NAD  NAB  SING  Y  N   6  
BXE  NAD  CAE  DOUB  Y  N   7  
BXE  NAB  NAA  SING  Y  N   8  
BXE  CAE  CAF  SING  N  N   9  
BXE  CAE  NAC  SING  Y  N  10  
BXE  NAA  NAC  DOUB  Y  N  11  
BXE  NAB  HAB  SING  N  N  12  
BXE  CAF  HAG  SING  N  N  13  
BXE  CAF  HAF  SING  N  N  14  
BXE  CAG  HAI  SING  N  N  15  
BXE  CAG  HAH  SING  N  N  16  
BXE  NAJ  HAJ  SING  N  N  17  
BXE  NAK  HAK  SING  N  N  18  
BXE  NAK  HAL  SING  N  N  19  
BXE  NAK  HAM  SING  N  N  20  
#   #
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
BXE  InChI             InChI                 1.03   "InChI=1S/C4H8N6O/c5-6-4(11)2-1-3-7-9-10-8-3/h1-2,5H2,(H,6,11)(H,7,8,9,10)/p+1"  
BXE  InChIKey          InChI                 1.03   YTOFZWXGVLOWNC-UHFFFAOYSA-O  
BXE  SMILES_CANONICAL  CACTVS                3.385  "[NH3+]NC(=O)CCc1n[nH]nn1"  
BXE  SMILES            CACTVS                3.385  "[NH3+]NC(=O)CCc1n[nH]nn1"  
BXE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C(CC(=O)N[NH3+])c1n[nH]nn1"  
BXE  SMILES            "OpenEye OEToolkits"  2.0.6  "C(CC(=O)N[NH3+])c1n[nH]nn1"  
#
_pdbx_chem_comp_identifier.comp_id          BXE
_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       "[3-(2~{H}-1,2,3,4-tetrazol-5-yl)propanoylamino]azanium"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
BXE  "Create component"  2017-10-27  EBI   
BXE  "Initial release"   2019-02-27  RCSB  
##
