data_B25 # _chem_comp.id B25 _chem_comp.name 5-nitro-1H-indole-2-carboximidamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 5-nitro-1H-indole-2-amidine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-10 _chem_comp.pdbx_modified_date 2020-06-17 _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 204.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B25 _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 3MWI _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 B25 C1 C1 C 0 1 Y N N -29.347 -17.303 9.417 -0.374 0.976 0.005 C1 B25 1 B25 N1 N1 N 1 1 N N N -26.887 -16.393 12.582 3.650 -0.419 -0.002 N1 B25 2 B25 O1 O1 O 0 1 N N N -26.338 -17.256 13.242 3.890 -1.613 -0.002 O1 B25 3 B25 C2 C2 C 0 1 Y N N -28.259 -16.624 9.286 0.684 1.880 0.002 C2 B25 4 B25 N2 N2 N 0 1 N N N -33.268 -19.612 9.708 -4.673 0.716 -0.006 N2 B25 5 B25 O2 O2 O -1 1 N N N -26.705 -15.264 12.872 4.564 0.386 -0.005 O2 B25 6 B25 C3 C3 C 0 1 Y N N -27.442 -16.304 10.291 1.981 1.418 0.000 C3 B25 7 B25 N3 N3 N 0 1 N N N -32.869 -18.839 7.589 -4.262 -1.572 -0.003 N3 B25 8 B25 C4 C4 C 0 1 Y N N -27.765 -16.697 11.519 2.247 0.055 0.001 C4 B25 9 B25 N4 N4 N 0 1 Y N N -30.283 -17.696 8.626 -1.741 1.124 0.002 N4 B25 10 B25 C5 C5 C 0 1 Y N N -28.926 -17.428 11.646 1.227 -0.852 0.003 C5 B25 11 B25 C6 C6 C 0 1 Y N N -29.691 -17.695 10.598 -0.099 -0.406 0.006 C6 B25 12 B25 C7 C7 C 0 1 Y N N -30.887 -18.388 10.585 -1.393 -1.083 0.008 C7 B25 13 B25 C8 C8 C 0 1 Y N N -31.249 -18.343 9.306 -2.345 -0.115 0.000 C8 B25 14 B25 C9 C9 C 0 1 N N N -32.489 -18.976 8.813 -3.800 -0.352 -0.003 C9 B25 15 B25 H2 H2 H 0 1 N N N -27.990 -16.291 8.294 0.488 2.943 0.001 H2 B25 16 B25 H1N2 H1N2 H 0 0 N N N -33.000 -19.644 10.671 -5.631 0.560 -0.008 H1N2 B25 17 B25 H2N2 H2N2 H 0 0 N N N -34.115 -20.052 9.410 -4.330 1.624 -0.005 H2N2 B25 18 B25 H3 H3 H 0 1 N N N -26.539 -15.739 10.111 2.799 2.122 -0.002 H3 B25 19 B25 H1N3 H1N3 H 0 0 N N N -33.766 -19.250 7.427 -5.220 -1.728 -0.005 H1N3 B25 20 B25 HN4 HN4 H 0 1 N N N -30.292 -17.542 7.638 -2.210 1.974 0.001 HN4 B25 21 B25 H5 H5 H 0 1 N N N -29.218 -17.791 12.620 1.442 -1.911 0.004 H5 B25 22 B25 H7 H7 H 0 1 N N N -31.402 -18.853 11.412 -1.561 -2.149 0.009 H7 B25 23 # # 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 B25 N3 C9 DOUB N N 1 B25 N4 C8 SING Y N 2 B25 N4 C1 SING Y N 3 B25 C9 C8 SING N N 4 B25 C9 N2 SING N N 5 B25 C2 C1 DOUB Y N 6 B25 C2 C3 SING Y N 7 B25 C8 C7 DOUB Y N 8 B25 C1 C6 SING Y N 9 B25 C3 C4 DOUB Y N 10 B25 C7 C6 SING Y N 11 B25 C6 C5 DOUB Y N 12 B25 C4 C5 SING Y N 13 B25 C4 N1 SING N N 14 B25 N1 O2 SING N N 15 B25 N1 O1 DOUB N N 16 B25 C2 H2 SING N N 17 B25 N2 H1N2 SING N N 18 B25 N2 H2N2 SING N N 19 B25 C3 H3 SING N N 20 B25 N3 H1N3 SING N N 21 B25 N4 HN4 SING N N 22 B25 C5 H5 SING N N 23 B25 C7 H7 SING N N 24 # # 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 B25 SMILES ACDLabs 12.01 "[O-][N+](=O)c1cc2c(cc1)nc(c2)C(=[N@H])N" B25 SMILES_CANONICAL CACTVS 3.370 "NC(=N)c1[nH]c2ccc(cc2c1)[N+]([O-])=O" B25 SMILES CACTVS 3.370 "NC(=N)c1[nH]c2ccc(cc2c1)[N+]([O-])=O" B25 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(/c1cc2cc(ccc2[nH]1)[N+](=O)[O-])\N" B25 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1[N+](=O)[O-])cc([nH]2)C(=N)N" B25 InChI InChI 1.03 "InChI=1S/C9H8N4O2/c10-9(11)8-4-5-3-6(13(14)15)1-2-7(5)12-8/h1-4,12H,(H3,10,11)" B25 InChIKey InChI 1.03 ZFLOQYGDSBVASK-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 B25 "SYSTEMATIC NAME" ACDLabs 12.01 5-nitro-1H-indole-2-carboximidamide B25 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 5-nitro-1H-indole-2-carboximidamide # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B25 "Create component" 2010-05-10 PDBJ B25 "Modify aromatic_flag" 2011-06-04 RCSB B25 "Modify descriptor" 2011-06-04 RCSB B25 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id B25 _pdbx_chem_comp_synonyms.name 5-nitro-1H-indole-2-amidine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##