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 ##