data_OAZ # _chem_comp.id OAZ _chem_comp.name "(2-azidophenyl)methyl hydrogen carbonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-10 _chem_comp.pdbx_modified_date 2018-06-05 _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 193.159 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OAZ _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 5XHG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 OAZ C11 C1 C 0 1 N N N 16.153 24.259 2.528 3.346 -0.395 -0.002 C11 OAZ 1 OAZ O12 O1 O 0 1 N N N 17.126 23.530 2.714 3.328 -1.609 -0.002 O12 OAZ 2 OAZ O13 O2 O 0 1 N N N 14.947 23.716 2.190 2.192 0.296 -0.002 O13 OAZ 3 OAZ C14 C2 C 0 1 N N N 14.960 22.289 2.075 0.962 -0.477 -0.001 C14 OAZ 4 OAZ C15 C3 C 0 1 Y N N 14.534 21.731 3.402 -0.219 0.459 -0.001 C15 OAZ 5 OAZ C16 C4 C 0 1 Y N N 15.095 20.558 3.921 -1.539 -0.059 -0.001 C16 OAZ 6 OAZ N17 N1 N 0 1 N N N 16.089 19.807 3.243 -1.744 -1.368 0.000 N17 OAZ 7 OAZ N18 N2 N 1 1 N N N 16.496 20.131 2.216 -2.793 -1.772 0.001 N18 OAZ 8 OAZ N19 N3 N -1 1 N N N 16.936 20.474 1.112 -3.842 -2.177 0.001 N19 OAZ 9 OAZ C20 C5 C 0 1 Y N N 14.671 20.079 5.161 -2.637 0.839 -0.001 C20 OAZ 10 OAZ C21 C6 C 0 1 Y N N 13.695 20.760 5.892 -2.410 2.183 -0.001 C21 OAZ 11 OAZ C22 C7 C 0 1 Y N N 13.140 21.931 5.372 -1.110 2.675 -0.002 C22 OAZ 12 OAZ C23 C8 C 0 1 Y N N 13.561 22.413 4.132 -0.024 1.809 0.004 C23 OAZ 13 OAZ H2 H2 H 0 1 N N N 14.260 21.968 1.289 0.928 -1.105 -0.891 H2 OAZ 14 OAZ H3 H3 H 0 1 N N N 15.974 21.940 1.828 0.928 -1.105 0.889 H3 OAZ 15 OAZ H5 H5 H 0 1 N N N 15.102 19.172 5.560 -3.648 0.459 -0.000 H5 OAZ 16 OAZ H6 H6 H 0 1 N N N 13.372 20.384 6.852 -3.244 2.869 -0.001 H6 OAZ 17 OAZ H7 H7 H 0 1 N N N 12.384 22.464 5.930 -0.943 3.742 -0.002 H7 OAZ 18 OAZ H8 H8 H 0 1 N N N 13.130 23.320 3.735 0.980 2.207 0.009 H8 OAZ 19 OAZ OXT OXT O 0 1 N Y N 16.279 25.720 2.683 4.522 0.260 0.003 OXT OAZ 20 OAZ HXT H4 H 0 1 N Y N 17.171 25.937 2.928 5.325 -0.279 0.007 HXT OAZ 21 # 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 OAZ N19 N18 DOUB N N 1 OAZ C14 O13 SING N N 2 OAZ C14 C15 SING N N 3 OAZ O13 C11 SING N N 4 OAZ N18 N17 DOUB N N 5 OAZ C11 O12 DOUB N N 6 OAZ N17 C16 SING N N 7 OAZ C15 C16 DOUB Y N 8 OAZ C15 C23 SING Y N 9 OAZ C16 C20 SING Y N 10 OAZ C23 C22 DOUB Y N 11 OAZ C20 C21 DOUB Y N 12 OAZ C22 C21 SING Y N 13 OAZ C14 H2 SING N N 14 OAZ C14 H3 SING N N 15 OAZ C20 H5 SING N N 16 OAZ C21 H6 SING N N 17 OAZ C22 H7 SING N N 18 OAZ C23 H8 SING N N 19 OAZ C11 OXT SING N N 20 OAZ OXT HXT SING N N 21 # 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 OAZ SMILES ACDLabs 12.01 "C(=O)(O)OCc1c(cccc1)N=[N+]=[N-]" OAZ InChI InChI 1.03 "InChI=1S/C8H7N3O3/c9-11-10-7-4-2-1-3-6(7)5-14-8(12)13/h1-4H,5H2,(H,12,13)" OAZ InChIKey InChI 1.03 YHJYQHHCLBKKKY-UHFFFAOYSA-N OAZ SMILES_CANONICAL CACTVS 3.385 "OC(=O)OCc1ccccc1N=[N+]=[N-]" OAZ SMILES CACTVS 3.385 "OC(=O)OCc1ccccc1N=[N+]=[N-]" OAZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)COC(=O)O)N=[N+]=[N-]" OAZ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)COC(=O)O)N=[N+]=[N-]" # 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 OAZ "SYSTEMATIC NAME" ACDLabs 12.01 "(2-azidophenyl)methyl hydrogen carbonate" OAZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2-azidophenyl)methyl 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 OAZ "Create component" 2017-05-10 PDBJ OAZ "Initial release" 2017-12-20 RCSB OAZ "Modify name" 2018-06-05 PDBJ OAZ "Modify formula" 2018-06-05 PDBJ OAZ "Modify leaving atom flag" 2018-06-05 PDBJ OAZ "Modify atom id" 2018-06-05 PDBJ #