data_C8O # _chem_comp.id C8O _chem_comp.name "2-(2-azanylethylamino)-5-nitro-benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-15 _chem_comp.pdbx_modified_date 2019-09-27 _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 225.201 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C8O _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 6JTC _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 C8O OAI O1 O 0 1 N N N 39.918 21.823 -37.210 -0.574 -3.323 0.139 OAI C8O 1 C8O CAE C1 C 0 1 N N N 40.322 22.938 -37.620 0.277 -2.289 -0.009 CAE C8O 2 C8O OAM O2 O 0 1 N N N 39.634 23.974 -37.368 1.468 -2.496 -0.133 OAM C8O 3 C8O CAB C2 C 0 1 Y N N 41.548 23.041 -38.334 -0.236 -0.908 -0.019 CAB C8O 4 C8O CAC C3 C 0 1 Y N N 42.142 24.319 -38.422 -1.613 -0.669 0.001 CAC C8O 5 C8O CAD C4 C 0 1 Y N N 43.324 24.526 -39.085 -2.086 0.624 -0.008 CAD C8O 6 C8O NAA N1 N 1 1 N N N 43.941 25.732 -39.183 -3.545 0.874 0.013 NAA C8O 7 C8O OAH O3 O 0 1 N N N 43.703 26.725 -38.377 -4.323 -0.062 0.038 OAH C8O 8 C8O OAG O4 O -1 1 N N N 44.860 25.882 -40.059 -3.967 2.017 0.005 OAG C8O 9 C8O CAJ C5 C 0 1 Y N N 43.912 23.423 -39.688 -1.204 1.693 -0.036 CAJ C8O 10 C8O CAK C6 C 0 1 Y N N 43.353 22.160 -39.626 0.158 1.474 -0.056 CAK C8O 11 C8O CAF C7 C 0 1 Y N N 42.178 21.939 -38.951 0.655 0.176 -0.042 CAF C8O 12 C8O NAL N2 N 0 1 N N N 41.617 20.706 -38.872 2.026 -0.046 -0.062 NAL C8O 13 C8O CAO C8 C 0 1 N N N 42.277 19.419 -39.268 2.953 1.084 0.025 CAO C8O 14 C8O CAP C9 C 0 1 N N N 42.098 18.279 -38.254 4.392 0.568 -0.018 CAP C8O 15 C8O NAN N3 N 0 1 N N N 43.209 18.435 -37.271 5.322 1.702 0.070 NAN C8O 16 C8O H1 H1 H 0 1 N N N 39.100 21.935 -36.740 -0.191 -4.211 0.139 H1 C8O 17 C8O H2 H2 H 0 1 N N N 41.650 25.159 -37.953 -2.305 -1.498 0.023 H2 C8O 18 C8O H3 H3 H 0 1 N N N 44.840 23.556 -40.225 -1.585 2.703 -0.047 H3 C8O 19 C8O H4 H4 H 0 1 N N N 43.848 21.335 -40.116 0.839 2.312 -0.078 H4 C8O 20 C8O H5 H5 H 0 1 N N N 40.786 20.758 -39.427 2.369 -0.951 -0.133 H5 C8O 21 C8O H6 H6 H 0 1 N N N 41.851 19.095 -40.229 2.784 1.758 -0.815 H6 C8O 22 C8O H7 H7 H 0 1 N N N 43.354 19.607 -39.389 2.786 1.620 0.960 H7 C8O 23 C8O H8 H8 H 0 1 N N N 41.124 18.364 -37.749 4.562 -0.106 0.822 H8 C8O 24 C8O H9 H9 H 0 1 N N N 42.166 17.303 -38.758 4.559 0.033 -0.952 H9 C8O 25 C8O H10 H10 H 0 1 N N N 43.146 17.716 -36.579 5.145 2.252 0.897 H10 C8O 26 C8O H11 H11 H 0 1 N N N 44.086 18.365 -37.746 6.280 1.387 0.044 H11 C8O 27 # # 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 C8O OAG NAA SING N N 1 C8O CAJ CAK DOUB Y N 2 C8O CAJ CAD SING Y N 3 C8O CAK CAF SING Y N 4 C8O CAO NAL SING N N 5 C8O CAO CAP SING N N 6 C8O NAA CAD SING N N 7 C8O NAA OAH DOUB N N 8 C8O CAD CAC DOUB Y N 9 C8O CAF NAL SING N N 10 C8O CAF CAB DOUB Y N 11 C8O CAC CAB SING Y N 12 C8O CAB CAE SING N N 13 C8O CAP NAN SING N N 14 C8O CAE OAM DOUB N N 15 C8O CAE OAI SING N N 16 C8O OAI H1 SING N N 17 C8O CAC H2 SING N N 18 C8O CAJ H3 SING N N 19 C8O CAK H4 SING N N 20 C8O NAL H5 SING N N 21 C8O CAO H6 SING N N 22 C8O CAO H7 SING N N 23 C8O CAP H8 SING N N 24 C8O CAP H9 SING N N 25 C8O NAN H10 SING N N 26 C8O NAN H11 SING N N 27 # # 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 C8O InChI InChI 1.03 "InChI=1S/C9H11N3O4/c10-3-4-11-8-2-1-6(12(15)16)5-7(8)9(13)14/h1-2,5,11H,3-4,10H2,(H,13,14)" C8O InChIKey InChI 1.03 PGIQBPZLZVDGHP-UHFFFAOYSA-N C8O SMILES_CANONICAL CACTVS 3.385 "NCCNc1ccc(cc1C(O)=O)[N+]([O-])=O" C8O SMILES CACTVS 3.385 "NCCNc1ccc(cc1C(O)=O)[N+]([O-])=O" C8O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1[N+](=O)[O-])C(=O)O)NCCN" C8O SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1[N+](=O)[O-])C(=O)O)NCCN" # _pdbx_chem_comp_identifier.comp_id C8O _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-(2-azanylethylamino)-5-nitro-benzoic 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 C8O "Create component" 2019-04-15 PDBJ C8O "Initial release" 2019-10-02 RCSB ##