data_BWZ # _chem_comp.id BWZ _chem_comp.name "[[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]carbonylamino]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 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 2019-02-15 _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 205.197 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BWZ _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 6ETU _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 BWZ NAD N1 N 0 1 Y N N -0.567 -13.003 -18.073 3.491 -0.558 -0.003 NAD BWZ 1 BWZ NAB N2 N 0 1 Y N N -1.035 -14.163 -18.353 4.432 0.322 -0.003 NAB BWZ 2 BWZ NAA N3 N 0 1 Y N N -2.300 -14.212 -18.078 3.913 1.500 0.001 NAA BWZ 3 BWZ NAC N4 N 0 1 Y N N -2.630 -13.032 -17.635 2.627 1.392 0.004 NAC BWZ 4 BWZ CAE C1 C 0 1 Y N N -1.576 -12.272 -17.611 2.339 0.083 0.001 CAE BWZ 5 BWZ CAF C2 C 0 1 Y N N -1.501 -10.987 -17.260 0.985 -0.527 0.002 CAF BWZ 6 BWZ CAK C3 C 0 1 Y N N -2.444 -10.023 -17.650 -0.144 0.285 0.001 CAK BWZ 7 BWZ CAI C4 C 0 1 Y N N -0.380 -10.591 -16.584 0.844 -1.914 -0.002 CAI BWZ 8 BWZ CAG C5 C 0 1 Y N N -0.300 -9.262 -16.257 -0.414 -2.484 -0.001 CAG BWZ 9 BWZ CAH C6 C 0 1 Y N N -1.241 -8.322 -16.614 -1.540 -1.685 0.004 CAH BWZ 10 BWZ CAJ C7 C 0 1 Y N N -2.336 -8.679 -17.356 -1.412 -0.295 0.002 CAJ BWZ 11 BWZ CAL C8 C 0 1 N N N -3.332 -7.727 -17.698 -2.618 0.561 -0.000 CAL BWZ 12 BWZ OAM O1 O 0 1 N N N -4.351 -8.023 -18.319 -2.504 1.771 -0.003 OAM BWZ 13 BWZ NAN N5 N 0 1 N N N -3.124 -6.482 -17.277 -3.843 -0.001 0.001 NAN BWZ 14 BWZ NAO N6 N 1 1 N N N -4.072 -5.590 -17.530 -4.957 0.789 -0.001 NAO BWZ 15 BWZ HAB H1 H 0 1 N N N -0.501 -14.920 -18.729 5.382 0.128 -0.005 HAB BWZ 16 BWZ HAK H2 H 0 1 N N N -3.305 -10.353 -18.213 -0.039 1.359 -0.001 HAK BWZ 17 BWZ HAI H3 H 0 1 N N N 0.401 -11.289 -16.321 1.721 -2.544 -0.005 HAI BWZ 18 BWZ HAG H4 H 0 1 N N N 0.554 -8.932 -15.684 -0.518 -3.559 -0.004 HAG BWZ 19 BWZ HAH H5 H 0 1 N N N -1.115 -7.294 -16.306 -2.521 -2.136 0.004 HAH BWZ 20 BWZ HAN H6 H 0 1 N N N -2.288 -6.230 -16.790 -3.933 -0.967 0.002 HAN BWZ 21 BWZ HAO H7 H 0 1 N N N -3.798 -4.700 -17.166 -4.956 1.373 0.822 HAO BWZ 22 BWZ HAP H8 H 0 1 N N N -4.207 -5.519 -18.518 -4.956 1.370 -0.826 HAP BWZ 23 BWZ HAQ HAQ H 0 1 N N N -4.926 -5.879 -17.097 -5.782 0.208 -0.000 HAQ BWZ 24 # 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 BWZ NAB NAA SING Y N 1 BWZ NAB NAD SING Y N 2 BWZ OAM CAL DOUB N N 3 BWZ NAA NAC DOUB Y N 4 BWZ NAD CAE DOUB Y N 5 BWZ CAL CAJ SING N N 6 BWZ CAL NAN SING N N 7 BWZ CAK CAJ DOUB Y N 8 BWZ CAK CAF SING Y N 9 BWZ NAC CAE SING Y N 10 BWZ CAE CAF SING N N 11 BWZ NAO NAN SING N N 12 BWZ CAJ CAH SING Y N 13 BWZ CAF CAI DOUB Y N 14 BWZ CAH CAG DOUB Y N 15 BWZ CAI CAG SING Y N 16 BWZ NAB HAB SING N N 17 BWZ CAK HAK SING N N 18 BWZ CAI HAI SING N N 19 BWZ CAG HAG SING N N 20 BWZ CAH HAH SING N N 21 BWZ NAN HAN SING N N 22 BWZ NAO HAO SING N N 23 BWZ NAO HAP SING N N 24 BWZ NAO HAQ SING N N 25 # 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 BWZ InChI InChI 1.03 "InChI=1S/C8H8N6O/c9-10-8(15)6-3-1-2-5(4-6)7-11-13-14-12-7/h1-4H,9H2,(H,10,15)(H,11,12,13,14)/p+1" BWZ InChIKey InChI 1.03 TVSYEZIXGSKLBM-UHFFFAOYSA-O BWZ SMILES_CANONICAL CACTVS 3.385 "[NH3+]NC(=O)c1cccc(c1)c2n[nH]nn2" BWZ SMILES CACTVS 3.385 "[NH3+]NC(=O)c1cccc(c1)c2n[nH]nn2" BWZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)N[NH3+])c2n[nH]nn2" BWZ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)N[NH3+])c2n[nH]nn2" # 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 BWZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]carbonylamino]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 BWZ "Create component" 2017-10-27 EBI BWZ "Other modification" 2017-10-27 EBI BWZ "Initial release" 2019-02-20 RCSB #