data_AE9 # _chem_comp.id AE9 _chem_comp.name 2-AZIDOETHANOL _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C2 H5 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-10 _chem_comp.pdbx_modified_date 2011-10-14 _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 87.081 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AE9 _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 2XR6 _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 AE9 NAS NAS N 0 1 N N N 18.856 4.872 -32.842 -0.553 -0.362 -0.373 NAS AE9 1 AE9 CAM CAM C 0 1 N N N 20.004 5.697 -32.440 0.376 0.769 -0.436 CAM AE9 2 AE9 CAO CAO C 0 1 N N N 20.730 5.941 -33.762 1.577 0.494 0.472 CAO AE9 3 AE9 O1 O1 O 0 1 N N N 20.011 5.111 -34.711 2.309 -0.625 -0.033 O1 AE9 4 AE9 NAC NAC N -1 1 N N N 17.044 3.704 -33.467 -2.663 -0.045 0.335 NAC AE9 5 AE9 NAT NAT N 1 1 N N N 17.954 4.291 -33.152 -1.608 -0.204 -0.019 NAT AE9 6 AE9 H1 H1 H 0 1 N N N 19.854 5.604 -35.508 3.085 -0.857 0.494 H1 AE9 7 AE9 HAO1 HAO1 H 0 0 N N N 21.789 5.651 -33.698 2.224 1.371 0.495 HAO1 AE9 8 AE9 HAO2 HAO2 H 0 0 N N N 20.738 7.003 -34.050 1.227 0.274 1.480 HAO2 AE9 9 AE9 HAM1 HAM1 H 0 0 N N N 20.645 5.176 -31.714 0.719 0.902 -1.462 HAM1 AE9 10 AE9 HAM2 HAM2 H 0 0 N N N 19.710 6.627 -31.931 -0.131 1.675 -0.103 HAM2 AE9 11 # 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 AE9 O1 CAO SING N N 1 AE9 CAO CAM SING N N 2 AE9 CAM NAS SING N N 3 AE9 NAS NAT DOUB N N 4 AE9 NAT NAC DOUB N N 5 AE9 O1 H1 SING N N 6 AE9 CAO HAO1 SING N N 7 AE9 CAO HAO2 SING N N 8 AE9 CAM HAM1 SING N N 9 AE9 CAM HAM2 SING N N 10 # 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 AE9 SMILES ACDLabs 10.04 "[N-]=[N+]=N\CCO" AE9 SMILES_CANONICAL CACTVS 3.352 "OCCN=[N+]=[N-]" AE9 SMILES CACTVS 3.352 "OCCN=[N+]=[N-]" AE9 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C(CO)N=[N+]=[N-]" AE9 SMILES "OpenEye OEToolkits" 1.6.1 "C(CO)N=[N+]=[N-]" AE9 InChI InChI 1.03 InChI=1S/C2H5N3O/c3-5-4-1-2-6/h6H,1-2H2 AE9 InChIKey InChI 1.03 BSULWPSUVMOMAN-UHFFFAOYSA-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 AE9 "SYSTEMATIC NAME" ACDLabs 10.04 2-azidoethanol AE9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 2-azidoethanol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AE9 "Create component" 2010-09-10 EBI AE9 "Modify descriptor" 2011-06-04 RCSB #