data_DB5 # _chem_comp.id DB5 _chem_comp.name "[(4~{S})-4,5,6,7,8,9-hexahydro-1~{H}-cycloocta[d][1,2,3]triazol-4-yl] hydrogen carbonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-11 _chem_comp.pdbx_modified_date 2018-09-07 _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 211.218 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DB5 _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 5NI3 _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 DB5 N03 N1 N 0 1 Y N N -47.646 2.063 -53.776 1.669 2.181 0.334 N03 DB5 1 DB5 N02 N2 N 0 1 Y N N -48.059 2.528 -52.651 1.074 2.606 -0.733 N02 DB5 2 DB5 N01 N3 N 0 1 Y N N -47.037 2.861 -51.888 0.254 1.711 -1.175 N01 DB5 3 DB5 OH O1 O 0 1 N N N -41.302 2.536 -52.029 -2.223 -0.217 1.465 OH DB5 4 DB5 CH C1 C 0 1 N N N -42.384 2.045 -51.789 -2.664 -0.171 0.335 CH DB5 5 DB5 OT O2 O 0 1 N N N -43.510 2.231 -52.761 -1.846 -0.373 -0.715 OT DB5 6 DB5 CI C2 C 0 1 N N S -44.552 3.027 -52.401 -0.450 -0.640 -0.421 CI DB5 7 DB5 CP C3 C 0 1 Y N N -45.967 2.705 -52.702 0.306 0.655 -0.369 CP DB5 8 DB5 CS C4 C 0 1 Y N N -46.326 2.147 -53.867 1.219 0.947 0.583 CS DB5 9 DB5 CK C5 C 0 1 N N N -45.351 1.686 -54.981 1.578 -0.041 1.671 CK DB5 10 DB5 CV C6 C 0 1 N N N -45.488 2.719 -56.028 2.429 -1.131 1.110 CV DB5 11 DB5 CM C7 C 0 1 N N N -44.952 4.056 -55.645 1.805 -2.206 0.237 CM DB5 12 DB5 CL C8 C 0 1 N N N -43.728 4.007 -54.667 1.689 -1.701 -1.215 CL DB5 13 DB5 CN C9 C 0 1 N N N -44.176 4.244 -53.211 0.156 -1.538 -1.524 CN DB5 14 DB5 H1 H1 H 0 1 N N N -48.241 1.688 -54.487 2.326 2.667 0.857 H1 DB5 15 DB5 H3 H3 H 0 1 N N N -44.476 3.290 -51.336 -0.372 -1.144 0.543 H3 DB5 16 DB5 H4 H4 H 0 1 N N N -45.639 0.697 -55.368 2.125 0.474 2.461 H4 DB5 17 DB5 H5 H5 H 0 1 N N N -44.318 1.646 -54.604 0.666 -0.472 2.084 H5 DB5 18 DB5 H6 H6 H 0 1 N N N -46.557 2.831 -56.264 3.220 -0.658 0.528 H6 DB5 19 DB5 H7 H7 H 0 1 N N N -44.949 2.375 -56.923 2.909 -1.632 1.950 H7 DB5 20 DB5 H8 H8 H 0 1 N N N -44.639 4.577 -56.562 2.430 -3.099 0.261 H8 DB5 21 DB5 H9 H9 H 0 1 N N N -45.759 4.624 -55.158 0.813 -2.450 0.616 H9 DB5 22 DB5 H10 H10 H 0 1 N N N -43.248 3.020 -54.740 2.193 -0.740 -1.316 H10 DB5 23 DB5 H11 H11 H 0 1 N N N -43.007 4.787 -54.953 2.131 -2.427 -1.898 H11 DB5 24 DB5 H12 H12 H 0 1 N N N -43.350 4.748 -52.688 -0.330 -2.514 -1.512 H12 DB5 25 DB5 H13 H13 H 0 1 N N N -45.053 4.908 -53.238 0.023 -1.069 -2.499 H13 DB5 26 DB5 OXT OXT O 0 1 N Y N -42.457 1.519 -50.594 -3.969 0.081 0.132 OXT DB5 27 DB5 H2 H2 H 0 1 N N N -41.627 1.632 -50.147 -4.517 0.219 0.917 H2 DB5 28 # 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 DB5 CV CM SING N N 1 DB5 CV CK SING N N 2 DB5 CM CL SING N N 3 DB5 CK CS SING N N 4 DB5 CL CN SING N N 5 DB5 CS N03 SING Y N 6 DB5 CS CP DOUB Y N 7 DB5 N03 N02 SING Y N 8 DB5 CN CI SING N N 9 DB5 OT CI SING N N 10 DB5 OT CH SING N N 11 DB5 CP CI SING N N 12 DB5 CP N01 SING Y N 13 DB5 N02 N01 DOUB Y N 14 DB5 OH CH DOUB N N 15 DB5 N03 H1 SING N N 16 DB5 CI H3 SING N N 17 DB5 CK H4 SING N N 18 DB5 CK H5 SING N N 19 DB5 CV H6 SING N N 20 DB5 CV H7 SING N N 21 DB5 CM H8 SING N N 22 DB5 CM H9 SING N N 23 DB5 CL H10 SING N N 24 DB5 CL H11 SING N N 25 DB5 CN H12 SING N N 26 DB5 CN H13 SING N N 27 DB5 CH OXT SING N N 28 DB5 OXT H2 SING N N 29 # 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 DB5 InChI InChI 1.03 "InChI=1S/C9H13N3O3/c13-9(14)15-7-5-3-1-2-4-6-8(7)11-12-10-6/h7H,1-5H2,(H,13,14)(H,10,11,12)/t7-/m0/s1" DB5 InChIKey InChI 1.03 ZBJGIWFCJONVKZ-ZETCQYMHSA-N DB5 SMILES_CANONICAL CACTVS 3.385 "OC(=O)O[C@H]1CCCCCc2[nH]nnc12" DB5 SMILES CACTVS 3.385 "OC(=O)O[CH]1CCCCCc2[nH]nnc12" DB5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCc2c(nn[nH]2)[C@H](CC1)OC(=O)O" DB5 SMILES "OpenEye OEToolkits" 2.0.6 "C1CCc2c(nn[nH]2)C(CC1)OC(=O)O" # 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 DB5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(4~{S})-4,5,6,7,8,9-hexahydro-1~{H}-cycloocta[d][1,2,3]triazol-4-yl] hydrogen carbonate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DB5 "Create component" 2018-01-11 EBI DB5 "Initial release" 2018-09-12 RCSB #