data_6R8 # _chem_comp.id 6R8 _chem_comp.name "(6~{R})-6-azanyl-3-nitro-6-oxidanyl-cyclohexa-1,3-diene-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-31 _chem_comp.pdbx_modified_date 2016-09-30 _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 200.149 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6R8 _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 5K8P _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 6R8 O14 O1 O 0 1 N N N -65.892 -53.729 -100.835 -0.965 1.515 -1.431 O14 6R8 1 6R8 O11 O2 O 0 1 N N N -68.078 -53.268 -102.085 -3.229 -0.763 -0.193 O11 6R8 2 6R8 C10 C1 C 0 1 N N N -67.546 -52.265 -102.668 -1.990 -1.235 0.059 C10 6R8 3 6R8 O12 O3 O 0 1 N N N -68.003 -51.761 -103.747 -1.824 -2.421 0.276 O12 6R8 4 6R8 C01 C2 C 0 1 N N R -65.246 -52.602 -101.557 -1.103 1.134 -0.061 C01 6R8 5 6R8 C02 C3 C 0 1 N N N -64.197 -51.915 -100.709 -0.075 1.888 0.781 C02 6R8 6 6R8 C03 C4 C 0 1 N N N -64.338 -50.625 -100.308 1.309 1.377 0.486 C03 6R8 7 6R8 C04 C5 C 0 1 N N N -65.528 -49.891 -100.549 1.508 0.086 0.214 C04 6R8 8 6R8 C05 C6 C 0 1 N N N -66.418 -50.399 -101.548 0.373 -0.838 0.200 C05 6R8 9 6R8 C06 C7 C 0 1 N N N -66.312 -51.650 -102.035 -0.883 -0.350 0.070 C06 6R8 10 6R8 N07 N1 N 1 1 N N N -65.658 -48.544 -100.163 2.873 -0.410 -0.073 N07 6R8 11 6R8 O08 O4 O 0 1 N N N -66.839 -48.052 -99.614 3.816 0.360 -0.061 O08 6R8 12 6R8 O09 O5 O -1 1 N N N -64.583 -47.627 -100.332 3.052 -1.589 -0.321 O09 6R8 13 6R8 N13 N2 N 0 1 N N N -64.596 -53.185 -102.709 -2.456 1.468 0.405 N13 6R8 14 6R8 H1 H1 H 0 1 N N N -66.337 -53.398 -100.064 -1.587 1.075 -2.027 H1 6R8 15 6R8 H2 H2 H 0 1 N N N -68.838 -53.555 -102.578 -3.919 -1.441 -0.180 H2 6R8 16 6R8 H3 H3 H 0 1 N N N -64.098 -52.515 -99.792 -0.126 2.951 0.547 H3 6R8 17 6R8 H4 H4 H 0 1 N N N -63.521 -50.144 -99.791 2.146 2.059 0.494 H4 6R8 18 6R8 H5 H5 H 0 1 N N N -67.201 -49.757 -101.924 0.536 -1.901 0.291 H5 6R8 19 6R8 H7 H7 H 0 1 N N N -63.885 -53.820 -102.406 -3.152 1.167 -0.261 H7 6R8 20 6R8 H8 H8 H 0 1 N N N -65.271 -53.678 -103.258 -2.632 1.074 1.316 H8 6R8 21 6R8 H6 H6 H 0 1 N N N -63.258 -51.961 -101.280 -0.297 1.742 1.839 H6 6R8 22 # 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 6R8 O12 C10 DOUB N N 1 6R8 N13 C01 SING N N 2 6R8 C10 O11 SING N N 3 6R8 C10 C06 SING N N 4 6R8 C06 C01 SING N N 5 6R8 C06 C05 DOUB N N 6 6R8 C01 O14 SING N N 7 6R8 C01 C02 SING N N 8 6R8 C05 C04 SING N N 9 6R8 C02 C03 SING N N 10 6R8 C04 C03 DOUB N N 11 6R8 C04 N07 SING N N 12 6R8 O09 N07 SING N N 13 6R8 N07 O08 DOUB N N 14 6R8 O14 H1 SING N N 15 6R8 O11 H2 SING N N 16 6R8 C02 H3 SING N N 17 6R8 C03 H4 SING N N 18 6R8 C05 H5 SING N N 19 6R8 N13 H7 SING N N 20 6R8 N13 H8 SING N N 21 6R8 C02 H6 SING N N 22 # 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 6R8 InChI InChI 1.03 "InChI=1S/C7H8N2O5/c8-7(12)2-1-4(9(13)14)3-5(7)6(10)11/h1,3,12H,2,8H2,(H,10,11)/t7-/m1/s1" 6R8 InChIKey InChI 1.03 YMJMMSMKJXYRPV-SSDOTTSWSA-N 6R8 SMILES_CANONICAL CACTVS 3.385 "N[C@@]1(O)CC=C(C=C1C(O)=O)[N+]([O-])=O" 6R8 SMILES CACTVS 3.385 "N[C]1(O)CC=C(C=C1C(O)=O)[N+]([O-])=O" 6R8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C1C=C(C=C([C@]1(N)O)C(=O)O)[N+](=O)[O-]" 6R8 SMILES "OpenEye OEToolkits" 2.0.5 "C1C=C(C=C(C1(N)O)C(=O)O)[N+](=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 6R8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(6~{R})-6-azanyl-3-nitro-6-oxidanyl-cyclohexa-1,3-diene-1-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6R8 "Create component" 2016-05-31 RCSB 6R8 "Initial release" 2016-10-05 RCSB #