data_BWK
# 
_chem_comp.id                                    BWK 
_chem_comp.name                                  "[2-(1-methyl-1,2,3,4-tetrazol-4-ium-5-yl)ethanoylamino]azanium" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H10 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2017-10-27 
_chem_comp.pdbx_modified_date                    2019-02-15 
_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                        158.162 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BWK 
_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        6ETE 
_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 
BWK C1  C1  C 0 1 N N N -2.082 -9.378  -15.716 -1.536 2.160  -0.130 C1  BWK 1  
BWK N1  N1  N 0 1 Y N N -1.002 -9.029  -16.500 -1.735 0.710  -0.054 N1  BWK 2  
BWK N   N2  N 0 1 Y N N 0.228  -8.874  -16.056 -2.753 0.052  -0.495 N   BWK 3  
BWK N2  N3  N 0 1 Y N N 1.008  -8.493  -17.033 -2.575 -1.200 -0.250 N2  BWK 4  
BWK N3  N4  N 1 1 Y N N 0.240  -8.510  -18.126 -1.446 -1.363 0.350  N3  BWK 5  
BWK C   C2  C 0 1 Y N N -1.007 -8.783  -17.782 -0.887 -0.185 0.486  C   BWK 6  
BWK C2  C3  C 0 1 N N N -2.228 -8.878  -18.726 0.444  0.109  1.130  C2  BWK 7  
BWK C3  C4  C 0 1 N N N -3.362 -7.810  -18.559 1.544  -0.074 0.116  C3  BWK 8  
BWK O   O1  O 0 1 N N N -4.448 -8.051  -18.949 1.274  -0.410 -1.017 O   BWK 9  
BWK N4  N5  N 0 1 N N N -3.105 -6.658  -17.986 2.827  0.137  0.470  N4  BWK 10 
BWK N5  N6  N 1 1 N N N -4.126 -5.832  -17.910 3.825  -0.029 -0.449 N5  BWK 11 
BWK H12 H1  H 0 1 N N N -1.754 -9.504  -14.674 -1.953 2.631  0.759  H12 BWK 12 
BWK H13 H2  H 0 1 N N N -2.843 -8.586  -15.767 -0.470 2.378  -0.191 H13 BWK 13 
BWK H11 H3  H 0 1 N N N -2.511 -10.323 -16.082 -2.037 2.549  -1.017 H11 BWK 14 
BWK H21 H4  H 0 1 N N N -2.684 -9.868  -18.575 0.451  1.137  1.493  H21 BWK 15 
BWK H22 H5  H 0 1 N N N -1.853 -8.801  -19.757 0.602  -0.573 1.965  H22 BWK 16 
BWK H4  H6  H 0 1 N N N -2.199 -6.425  -17.633 3.043  0.406  1.377  H4  BWK 17 
BWK H54 H7  H 0 1 N N N -3.838 -4.986  -17.462 3.817  -0.981 -0.785 H54 BWK 18 
BWK H53 H8  H 0 1 N N N -4.457 -5.625  -18.831 3.678  0.602  -1.222 H53 BWK 19 
BWK H3  H9  H 0 1 N N N 0.559  -8.342  -19.059 -1.074 -2.209 0.643  H3  BWK 20 
BWK H52 H10 H 0 1 N N N -4.860 -6.257  -17.380 4.715  0.168  -0.018 H52 BWK 21 
# 
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 
BWK O  C3  DOUB N N 1  
BWK C2 C3  SING N N 2  
BWK C2 C   SING N N 3  
BWK C3 N4  SING N N 4  
BWK N3 C   DOUB Y N 5  
BWK N3 N2  SING Y N 6  
BWK N4 N5  SING N N 7  
BWK C  N1  SING Y N 8  
BWK N2 N   DOUB Y N 9  
BWK N1 N   SING Y N 10 
BWK N1 C1  SING N N 11 
BWK C1 H12 SING N N 12 
BWK C1 H13 SING N N 13 
BWK C1 H11 SING N N 14 
BWK C2 H21 SING N N 15 
BWK C2 H22 SING N N 16 
BWK N4 H4  SING N N 17 
BWK N5 H54 SING N N 18 
BWK N5 H53 SING N N 19 
BWK N3 H3  SING N N 20 
BWK N5 H52 SING N N 21 
# 
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 
BWK InChI            InChI                1.03  "InChI=1S/C4H8N6O/c1-10-3(7-8-9-10)2-4(11)6-5/h2,5H2,1H3,(H,6,11)/p+2" 
BWK InChIKey         InChI                1.03  MVCFGOJWEMLOIP-UHFFFAOYSA-P                                            
BWK SMILES_CANONICAL CACTVS               3.385 "Cn1nn[nH+]c1CC(=O)N[NH3+]"                                            
BWK SMILES           CACTVS               3.385 "Cn1nn[nH+]c1CC(=O)N[NH3+]"                                            
BWK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c([nH+]nn1)CC(=O)N[NH3+]"                                          
BWK SMILES           "OpenEye OEToolkits" 2.0.6 "Cn1c([nH+]nn1)CC(=O)N[NH3+]"                                          
# 
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 
BWK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[2-(1-methyl-1,2,3,4-tetrazol-4-ium-5-yl)ethanoylamino]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 
BWK "Create component"   2017-10-27 EBI  
BWK "Modify formula"     2017-10-27 EBI  
BWK "Other modification" 2017-11-04 EBI  
BWK "Modify value order" 2017-11-04 EBI  
BWK "Initial release"    2019-02-20 RCSB 
# 
