data_8P2 # _chem_comp.id 8P2 _chem_comp.name "[(1~{R},2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-7-oxabicyclo[4.1.0]heptan-2-yl]methanediazonium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H11 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-02-16 _chem_comp.pdbx_modified_date 2017-02-24 _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 187.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8P2 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5N6T _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 8P2 N1 N1 N 1 1 N N N 15.548 -26.454 -20.000 -3.123 -0.123 -0.007 N1 8P2 1 8P2 OAE O1 O 0 1 N N N 12.814 -25.166 -21.975 -1.200 1.708 0.113 OAE 8P2 2 8P2 CAC C1 C 0 1 N N R 13.005 -24.800 -20.606 -0.320 0.630 -0.213 CAC 8P2 3 8P2 CAK C2 C 0 1 N N S 11.800 -23.972 -20.079 1.087 1.012 0.187 CAK 8P2 4 8P2 OAF O2 O 0 1 N N N 11.370 -22.923 -20.976 1.427 2.247 -0.447 OAF 8P2 5 8P2 CAJ C3 C 0 1 N N R 12.055 -23.379 -18.676 2.113 -0.032 -0.199 CAJ 8P2 6 8P2 OAG O3 O 0 1 N N N 10.775 -22.962 -18.036 3.344 0.258 0.467 OAG 8P2 7 8P2 CAB C4 C 0 1 N N R 12.868 -24.345 -17.770 1.671 -1.440 0.174 CAB 8P2 8 8P2 OAI O4 O 0 1 N N N 14.279 -24.348 -18.078 0.835 -2.113 -0.781 OAI 8P2 9 8P2 CAA C5 C 0 1 N N R 13.573 -25.596 -18.276 0.205 -1.750 0.430 CAA 8P2 10 8P2 CAD C6 C 0 1 N N R 13.173 -26.029 -19.695 -0.809 -0.624 0.480 CAD 8P2 11 8P2 CAH C7 C 0 1 N N N 14.224 -27.034 -20.165 -2.095 -1.096 -0.202 CAH 8P2 12 8P2 H4 H4 H 0 1 N N N 13.561 -25.670 -22.276 -0.986 2.539 -0.333 H4 8P2 13 8P2 H5 H5 H 0 1 N N N 13.909 -24.180 -20.513 -0.348 0.468 -1.290 H5 8P2 14 8P2 H6 H6 H 0 1 N N N 10.964 -24.679 -19.970 1.120 1.154 1.267 H6 8P2 15 8P2 H7 H7 H 0 1 N N N 10.634 -22.460 -20.593 2.318 2.563 -0.242 H7 8P2 16 8P2 H8 H8 H 0 1 N N N 12.669 -22.477 -18.814 2.275 0.012 -1.276 H8 8P2 17 8P2 H9 H9 H 0 1 N N N 10.954 -22.601 -17.176 3.715 1.124 0.248 H9 8P2 18 8P2 H10 H10 H 0 1 N N N 12.580 -24.351 -16.708 2.411 -2.039 0.704 H10 8P2 19 8P2 H11 H11 H 0 1 N N N 13.731 -26.403 -17.545 0.003 -2.562 1.128 H11 8P2 20 8P2 H12 H12 H 0 1 N N N 12.204 -26.546 -19.635 -1.032 -0.388 1.520 H12 8P2 21 8P2 H13 H13 H 0 1 N N N 14.056 -27.273 -21.226 -2.408 -2.047 0.230 H13 8P2 22 8P2 H14 H14 H 0 1 N N N 14.148 -27.953 -19.566 -1.914 -1.224 -1.270 H14 8P2 23 8P2 N2 N2 N 0 1 N N N ? ? ? -3.867 0.581 0.135 N2 8P2 24 # 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 8P2 OAE CAC SING N N 1 8P2 OAF CAK SING N N 2 8P2 CAC CAK SING N N 3 8P2 CAC CAD SING N N 4 8P2 CAH N1 SING N N 5 8P2 CAH CAD SING N N 6 8P2 CAK CAJ SING N N 7 8P2 CAD CAA SING N N 8 8P2 CAJ OAG SING N N 9 8P2 CAJ CAB SING N N 10 8P2 CAA OAI SING N N 11 8P2 CAA CAB SING N N 12 8P2 OAI CAB SING N N 13 8P2 OAE H4 SING N N 14 8P2 CAC H5 SING N N 15 8P2 CAK H6 SING N N 16 8P2 OAF H7 SING N N 17 8P2 CAJ H8 SING N N 18 8P2 OAG H9 SING N N 19 8P2 CAB H10 SING N N 20 8P2 CAA H11 SING N N 21 8P2 CAD H12 SING N N 22 8P2 CAH H13 SING N N 23 8P2 CAH H14 SING N N 24 8P2 N1 N2 TRIP N N 25 # 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 8P2 InChI InChI 1.03 "InChI=1S/C7H11N2O4/c8-9-1-2-3(10)4(11)5(12)7-6(2)13-7/h2-7,10-12H,1H2/q+1/t2-,3-,4+,5-,6-,7+/m1/s1" 8P2 InChIKey InChI 1.03 KCJIBVJCJMAQKE-GEGSFZHJSA-N 8P2 SMILES_CANONICAL CACTVS 3.385 "O[C@H]1[C@H](O)[C@@H](C[N+]#N)[C@H]2O[C@H]2[C@@H]1O" 8P2 SMILES CACTVS 3.385 "O[CH]1[CH](O)[CH](C[N+]#N)[CH]2O[CH]2[CH]1O" 8P2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@@H]1[C@H]([C@@H]([C@H]([C@H]2[C@@H]1O2)O)O)O)[N+]#N" 8P2 SMILES "OpenEye OEToolkits" 2.0.6 "C(C1C(C(C(C2C1O2)O)O)O)[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 8P2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(1~{R},2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-7-oxabicyclo[4.1.0]heptan-2-yl]methanediazonium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8P2 "Create component" 2017-02-16 EBI 8P2 "Initial release" 2017-03-01 RCSB #