data_2HU # _chem_comp.id 2HU _chem_comp.name 5-nitro-1H-indole _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H6 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-22 _chem_comp.pdbx_modified_date 2013-11-01 _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 162.145 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2HU _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 4N97 _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 2HU O1 O1 O 0 1 N N N -20.255 2.146 -24.767 3.381 -0.687 0.001 O1 2HU 1 2HU N2 N2 N 1 1 N N N -21.434 2.173 -25.094 2.565 0.218 0.001 N2 2HU 2 2HU O3 O3 O -1 1 N N N -21.779 2.794 -26.103 2.941 1.377 -0.004 O3 2HU 3 2HU C4 C4 C 0 1 Y N N -22.392 1.494 -24.326 1.118 -0.091 0.000 C4 2HU 4 2HU C5 C5 C 0 1 Y N N -22.027 0.769 -23.184 0.696 -1.413 -0.000 C5 2HU 5 2HU C6 C6 C 0 1 Y N N -22.996 0.095 -22.441 -0.647 -1.722 -0.000 C6 2HU 6 2HU C7 C7 C 0 1 Y N N -24.327 0.153 -22.839 -1.591 -0.701 -0.000 C7 2HU 7 2HU N8 N8 N 0 1 Y N N -25.495 -0.371 -22.362 -2.968 -0.682 -0.001 N8 2HU 8 2HU C9 C9 C 0 1 Y N N -26.557 -0.002 -23.148 -3.416 0.611 -0.001 C9 2HU 9 2HU C10 C10 C 0 1 Y N N -26.077 0.783 -24.174 -2.373 1.457 -0.000 C10 2HU 10 2HU C11 C11 C 0 1 Y N N -24.678 0.868 -23.968 -1.158 0.638 0.000 C11 2HU 11 2HU C12 C12 C 0 1 Y N N -23.731 1.540 -24.718 0.207 0.929 0.006 C12 2HU 12 2HU H5 H5 H 0 1 N N N -20.992 0.732 -22.878 1.427 -2.207 -0.000 H5 2HU 13 2HU H6 H6 H 0 1 N N N -22.715 -0.468 -21.563 -0.965 -2.754 -0.001 H6 2HU 14 2HU HN8 HN8 H 0 1 N N N -25.566 -0.947 -21.548 -3.536 -1.468 -0.002 HN8 2HU 15 2HU H9 H9 H 0 1 N N N -27.589 -0.278 -22.990 -4.454 0.907 -0.002 H9 2HU 16 2HU H10 H10 H 0 1 N N N -26.648 1.238 -24.969 -2.421 2.535 -0.000 H10 2HU 17 2HU H12 H12 H 0 1 N N N -24.024 2.094 -25.597 0.543 1.955 0.011 H12 2HU 18 # 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 2HU O1 N2 DOUB N N 1 2HU N2 O3 SING N N 2 2HU N2 C4 SING N N 3 2HU C4 C5 DOUB Y N 4 2HU C4 C12 SING Y N 5 2HU C5 C6 SING Y N 6 2HU C6 C7 DOUB Y N 7 2HU C7 N8 SING Y N 8 2HU C7 C11 SING Y N 9 2HU N8 C9 SING Y N 10 2HU C9 C10 DOUB Y N 11 2HU C10 C11 SING Y N 12 2HU C11 C12 DOUB Y N 13 2HU C5 H5 SING N N 14 2HU C6 H6 SING N N 15 2HU N8 HN8 SING N N 16 2HU C9 H9 SING N N 17 2HU C10 H10 SING N N 18 2HU C12 H12 SING N N 19 # 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 2HU SMILES ACDLabs 12.01 "[O-][N+](=O)c1cc2c(cc1)ncc2" 2HU InChI InChI 1.03 "InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H" 2HU InChIKey InChI 1.03 OZFPSOBLQZPIAV-UHFFFAOYSA-N 2HU SMILES_CANONICAL CACTVS 3.385 "[O-][N+](=O)c1ccc2[nH]ccc2c1" 2HU SMILES CACTVS 3.385 "[O-][N+](=O)c1ccc2[nH]ccc2c1" 2HU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc[nH]2)cc1[N+](=O)[O-]" 2HU SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc[nH]2)cc1[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 2HU "SYSTEMATIC NAME" ACDLabs 12.01 5-nitro-1H-indole 2HU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 5-nitro-1H-indole # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2HU "Create component" 2013-10-22 RCSB 2HU "Initial release" 2013-11-06 RCSB #