data_BWT # _chem_comp.id BWT _chem_comp.name "[[4-(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 BWT _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 6ETG _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 BWT NAB N1 N 0 1 Y N N -3.404 -15.086 -18.014 3.464 0.955 -0.004 NAB BWT 1 BWT NAA N2 N 0 1 Y N N -2.703 -16.218 -18.189 4.656 0.467 -0.003 NAA BWT 2 BWT NAC N3 N 0 1 Y N N -1.410 -15.880 -18.219 4.591 -0.819 0.001 NAC BWT 3 BWT NAE N4 N 0 1 Y N N -1.294 -14.511 -18.087 3.351 -1.175 0.002 NAE BWT 4 BWT CAD C1 C 0 1 Y N N -2.535 -14.065 -17.879 2.615 -0.054 -0.001 CAD BWT 5 BWT CAF C2 C 0 1 Y N N -2.988 -12.814 -17.777 1.134 0.033 -0.001 CAF BWT 6 BWT CAK C3 C 0 1 Y N N -4.208 -12.534 -17.187 0.367 -1.132 0.003 CAK BWT 7 BWT CAI C4 C 0 1 Y N N -4.691 -11.194 -17.199 -1.007 -1.052 0.003 CAI BWT 8 BWT CAJ C5 C 0 1 Y N N -2.301 -11.730 -18.317 0.510 1.280 0.002 CAJ BWT 9 BWT CAH C6 C 0 1 Y N N -2.812 -10.429 -18.312 -0.865 1.363 0.002 CAH BWT 10 BWT CAG C7 C 0 1 Y N N -4.025 -10.118 -17.752 -1.634 0.197 -0.000 CAG BWT 11 BWT CAL C8 C 0 1 N N N -4.550 -8.788 -17.813 -3.109 0.284 -0.000 CAL BWT 12 BWT OAM O1 O 0 1 N N N -4.444 -8.061 -18.821 -3.653 1.371 0.002 OAM BWT 13 BWT NAN N5 N 0 1 N N N -5.237 -8.393 -16.727 -3.850 -0.842 -0.003 NAN BWT 14 BWT NAO N6 N 1 1 N N N -5.840 -7.160 -16.730 -5.214 -0.761 -0.003 NAO BWT 15 BWT HAA H1 H 0 1 N N N -3.078 -17.141 -18.280 5.475 0.987 -0.005 HAA BWT 16 BWT HAK H2 H 0 1 N N N -4.786 -13.320 -16.724 0.852 -2.097 0.005 HAK BWT 17 BWT HAI H3 H 0 1 N N N -5.651 -11.005 -16.741 -1.601 -1.954 0.005 HAI BWT 18 BWT HAJ H4 H 0 1 N N N -1.331 -11.902 -18.759 1.105 2.182 0.004 HAJ BWT 19 BWT HAH H5 H 0 1 N N N -2.231 -9.640 -18.766 -1.348 2.329 0.004 HAH BWT 20 BWT HAN H6 H 0 1 N N N -5.308 -8.990 -15.928 -3.415 -1.709 -0.005 HAN BWT 21 BWT HAQ H7 H 0 1 N N N -6.307 -7.015 -15.858 -5.522 -0.268 0.822 HAQ BWT 22 BWT HAZ H8 H 0 1 N N N -5.147 -6.451 -16.859 -5.522 -0.265 -0.825 HAZ BWT 23 BWT HAP H9 H 0 1 N N N -6.505 -7.116 -17.476 -5.606 -1.691 -0.005 HAP BWT 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 BWT OAM CAL DOUB N N 1 BWT CAJ CAH DOUB Y N 2 BWT CAJ CAF SING Y N 3 BWT CAH CAG SING Y N 4 BWT NAC NAA SING Y N 5 BWT NAC NAE DOUB Y N 6 BWT NAA NAB SING Y N 7 BWT NAE CAD SING Y N 8 BWT NAB CAD DOUB Y N 9 BWT CAD CAF SING N N 10 BWT CAL CAG SING N N 11 BWT CAL NAN SING N N 12 BWT CAF CAK DOUB Y N 13 BWT CAG CAI DOUB Y N 14 BWT CAI CAK SING Y N 15 BWT NAO NAN SING N N 16 BWT NAA HAA SING N N 17 BWT CAK HAK SING N N 18 BWT CAI HAI SING N N 19 BWT CAJ HAJ SING N N 20 BWT CAH HAH SING N N 21 BWT NAN HAN SING N N 22 BWT NAO HAQ SING N N 23 BWT NAO HAZ SING N N 24 BWT NAO HAP 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 BWT InChI InChI 1.03 "InChI=1S/C8H8N6O/c9-10-8(15)6-3-1-5(2-4-6)7-11-13-14-12-7/h1-4H,9H2,(H,10,15)(H,11,12,13,14)/p+1" BWT InChIKey InChI 1.03 CCKNKILAFRZWPA-UHFFFAOYSA-O BWT SMILES_CANONICAL CACTVS 3.385 "[NH3+]NC(=O)c1ccc(cc1)c2n[nH]nn2" BWT SMILES CACTVS 3.385 "[NH3+]NC(=O)c1ccc(cc1)c2n[nH]nn2" BWT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2n[nH]nn2)C(=O)N[NH3+]" BWT SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2n[nH]nn2)C(=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 BWT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[4-(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 BWT "Create component" 2017-10-27 EBI BWT "Other modification" 2017-11-08 EBI BWT "Initial release" 2019-02-20 RCSB #