data_BX5 # _chem_comp.id BX5 _chem_comp.name "[4-(2~{H}-1,2,3,4-tetrazol-5-yl)butanoylamino]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H11 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 171.180 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BX5 _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 6ETW _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 BX5 NAD N1 N 0 1 Y N N -0.397 -12.470 -17.576 2.947 -0.003 -1.040 NAD BX5 1 BX5 NAB N2 N 0 1 Y N N -1.088 -13.563 -17.866 4.004 -0.604 -0.609 NAB BX5 2 BX5 NAA N3 N 0 1 Y N N -2.322 -13.271 -17.526 4.009 -0.574 0.678 NAA BX5 3 BX5 NAC N4 N 0 1 Y N N -2.423 -12.109 -17.058 2.954 0.047 1.083 NAC BX5 4 BX5 CAE C1 C 0 1 Y N N -1.228 -11.604 -17.113 2.269 0.415 0.000 CAE BX5 5 BX5 CAF C2 C 0 1 N N N -0.864 -10.234 -16.650 0.965 1.170 -0.023 CAF BX5 6 BX5 CAG C3 C 0 1 N N N -2.015 -9.312 -16.864 -0.199 0.177 -0.000 CAG BX5 7 BX5 CAH C4 C 0 1 N N N -2.288 -8.870 -18.340 -1.523 0.944 -0.024 CAH BX5 8 BX5 CAI C5 C 0 1 N N N -3.418 -7.845 -18.270 -2.670 -0.034 -0.001 CAI BX5 9 BX5 OAJ O1 O 0 1 N N N -4.517 -8.087 -18.651 -2.449 -1.226 0.031 OAJ BX5 10 BX5 NAK N5 N 0 1 N N N -3.161 -6.705 -17.671 -3.940 0.416 -0.017 NAK BX5 11 BX5 NAL N6 N 1 1 N N N -4.187 -5.859 -17.564 -4.979 -0.470 0.004 NAL BX5 12 BX5 HAB H1 H 0 1 N N N -0.746 -14.418 -18.256 4.685 -1.012 -1.166 HAB BX5 13 BX5 HAF H2 H 0 1 N N N -0.613 -10.264 -15.579 0.906 1.820 0.849 HAF BX5 14 BX5 HAG H3 H 0 1 N N N 0.005 -9.874 -17.220 0.910 1.773 -0.930 HAG BX5 15 BX5 HAI H4 H 0 1 N N N -1.831 -8.404 -16.271 -0.140 -0.473 -0.873 HAI BX5 16 BX5 HAH H5 H 0 1 N N N -2.920 -9.815 -16.493 -0.144 -0.425 0.906 HAH BX5 17 BX5 HAJ H6 H 0 1 N N N -2.593 -9.735 -18.948 -1.582 1.594 0.849 HAJ BX5 18 BX5 HAK H7 H 0 1 N N N -1.386 -8.416 -18.776 -1.578 1.546 -0.931 HAK BX5 19 BX5 HAO H8 H 0 1 N N N -2.252 -6.485 -17.317 -4.116 1.370 -0.042 HAO BX5 20 BX5 HAL H9 H 0 1 N N N -3.887 -5.028 -17.096 -4.924 -1.072 -0.804 HAL BX5 21 BX5 HAM H10 H 0 1 N N N -4.522 -5.625 -18.477 -4.929 -1.028 0.843 HAM BX5 22 BX5 HAN H11 H 0 1 N N N -4.921 -6.290 -17.039 -5.852 0.035 -0.012 H1 BX5 23 # 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 BX5 OAJ CAI DOUB N N 1 BX5 CAH CAI SING N N 2 BX5 CAH CAG SING N N 3 BX5 CAI NAK SING N N 4 BX5 NAB NAD SING Y N 5 BX5 NAB NAA SING Y N 6 BX5 NAK NAL SING N N 7 BX5 NAD CAE DOUB Y N 8 BX5 NAA NAC DOUB Y N 9 BX5 CAE NAC SING Y N 10 BX5 CAE CAF SING N N 11 BX5 CAG CAF SING N N 12 BX5 NAB HAB SING N N 13 BX5 CAF HAF SING N N 14 BX5 CAF HAG SING N N 15 BX5 CAG HAI SING N N 16 BX5 CAG HAH SING N N 17 BX5 CAH HAJ SING N N 18 BX5 CAH HAK SING N N 19 BX5 NAK HAO SING N N 20 BX5 NAL HAL SING N N 21 BX5 NAL HAM SING N N 22 BX5 NAL HAN SING N N 23 # 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 BX5 InChI InChI 1.03 "InChI=1S/C5H10N6O/c6-7-5(12)3-1-2-4-8-10-11-9-4/h1-3,6H2,(H,7,12)(H,8,9,10,11)/p+1" BX5 InChIKey InChI 1.03 YTERMGVQHHKOIZ-UHFFFAOYSA-O BX5 SMILES_CANONICAL CACTVS 3.385 "[NH3+]NC(=O)CCCc1n[nH]nn1" BX5 SMILES CACTVS 3.385 "[NH3+]NC(=O)CCCc1n[nH]nn1" BX5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(Cc1n[nH]nn1)CC(=O)N[NH3+]" BX5 SMILES "OpenEye OEToolkits" 2.0.6 "C(Cc1n[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 BX5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[4-(2~{H}-1,2,3,4-tetrazol-5-yl)butanoylamino]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 BX5 "Create component" 2017-10-27 EBI BX5 "Other modification" 2017-10-27 EBI BX5 "Initial release" 2019-02-20 RCSB #