data_HNF # _chem_comp.id HNF _chem_comp.name 7-nitro-9H-fluoren-2-ol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H9 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 2-hydroxy-7-nitrofluorene _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-27 _chem_comp.pdbx_modified_date 2021-03-01 _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 227.215 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HNF _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 2KGZ _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 HNF "H15'" "H15'" H 0 0 N Y N 134.555 -3.876 4.871 -5.898 0.481 0.868 "H15'" HNF 1 HNF O1 O1 O 0 1 N N N 134.473 -3.714 3.938 -5.512 0.396 -0.014 O1 HNF 2 HNF C1 C1 C 0 1 Y N N 135.627 -2.975 3.473 -4.186 0.102 -0.012 C1 HNF 3 HNF C2 C2 C 0 1 Y N N 136.933 -3.216 3.896 -3.767 -1.222 -0.010 C2 HNF 4 HNF C3 C3 C 0 1 Y N N 137.997 -2.520 3.323 -2.423 -1.524 -0.007 C3 HNF 5 HNF C4 C4 C 0 1 Y N N 137.745 -1.549 2.356 -1.475 -0.497 -0.007 C4 HNF 6 HNF C5 C5 C 0 1 Y N N 136.433 -1.291 1.962 -1.903 0.828 -0.009 C5 HNF 7 HNF C6 C6 C 0 1 Y N N 135.365 -1.974 2.538 -3.248 1.126 -0.018 C6 HNF 8 HNF C7 C7 C 0 1 Y N N 138.637 -0.673 1.617 0.008 -0.538 -0.004 C7 HNF 9 HNF C8 C8 C 0 1 Y N N 137.874 0.124 0.761 0.508 0.761 -0.004 C8 HNF 10 HNF C9 C9 C 0 1 N N N 136.414 -0.221 0.904 -0.672 1.702 -0.007 C9 HNF 11 HNF C10 C10 C 0 1 Y N N 140.026 -0.536 1.657 0.898 -1.614 -0.000 C10 HNF 12 HNF C11 C11 C 0 1 Y N N 140.648 0.379 0.809 2.258 -1.383 0.003 C11 HNF 13 HNF C12 C12 C 0 1 Y N N 139.868 1.177 -0.026 2.745 -0.088 0.002 C12 HNF 14 HNF C13 C13 C 0 1 Y N N 138.478 1.063 -0.074 1.869 0.983 -0.002 C13 HNF 15 HNF N1 N1 N 1 1 N N N 140.534 2.174 -0.891 4.205 0.152 0.005 N1 HNF 16 HNF O2 O2 O -1 1 N N N 141.758 2.258 -0.837 4.977 -0.790 0.008 O2 HNF 17 HNF O3 O3 O 0 1 N N N 139.830 2.865 -1.622 4.635 1.292 0.005 O3 HNF 18 HNF "H25'" "H25'" H 0 0 N N N 137.122 -3.945 4.671 -4.497 -2.017 -0.010 "H25'" HNF 19 HNF "H4'" "H4'" H 0 1 N N N 139.011 -2.733 3.627 -2.101 -2.555 -0.005 "H4'" HNF 20 HNF "H1'" "H1'" H 0 1 N N N 134.349 -1.732 2.265 -3.573 2.156 -0.020 "H1'" HNF 21 HNF "H12'" "H12'" H 0 0 N N N 135.816 0.649 1.213 -0.653 2.325 -0.902 "H12'" HNF 22 HNF "H22'" "H22'" H 0 0 N N N 135.950 -0.549 -0.038 -0.657 2.327 0.886 "H22'" HNF 23 HNF "H3'" "H3'" H 0 1 N N N 140.613 -1.133 2.339 0.522 -2.626 0.001 "H3'" HNF 24 HNF "HO3'" "HO3'" H 0 0 N N N 141.724 0.469 0.799 2.945 -2.216 0.006 "HO3'" HNF 25 HNF H3 H3 H 0 1 N Y N 137.890 1.681 -0.736 2.251 1.993 -0.003 H3 HNF 26 # # 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 HNF O1 "H15'" SING N N 1 HNF C1 C2 SING Y N 2 HNF C1 O1 SING N N 3 HNF C2 "H25'" SING N N 4 HNF C3 C2 DOUB Y N 5 HNF C3 "H4'" SING N N 6 HNF C4 C3 SING Y N 7 HNF C5 C4 DOUB Y N 8 HNF C5 C6 SING Y N 9 HNF C6 C1 DOUB Y N 10 HNF C6 "H1'" SING N N 11 HNF C7 C10 SING Y N 12 HNF C7 C4 SING Y N 13 HNF C8 C9 SING N N 14 HNF C8 C7 DOUB Y N 15 HNF C9 C5 SING N N 16 HNF C9 "H12'" SING N N 17 HNF C9 "H22'" SING N N 18 HNF C10 "H3'" SING N N 19 HNF C11 C10 DOUB Y N 20 HNF C11 "HO3'" SING N N 21 HNF C12 C11 SING Y N 22 HNF C13 C12 DOUB Y N 23 HNF C13 C8 SING Y N 24 HNF C13 H3 SING N N 25 HNF N1 O2 SING N N 26 HNF N1 C12 SING N N 27 HNF O3 N1 DOUB N N 28 # # 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 HNF SMILES_CANONICAL CACTVS 3.352 "Oc1ccc2c(Cc3cc(ccc23)[N+]([O-])=O)c1" HNF SMILES CACTVS 3.352 "Oc1ccc2c(Cc3cc(ccc23)[N+]([O-])=O)c1" HNF SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc-2c(cc1[N+](=O)[O-])Cc3c2ccc(c3)O" HNF SMILES "OpenEye OEToolkits" 1.6.1 "c1cc-2c(cc1[N+](=O)[O-])Cc3c2ccc(c3)O" HNF InChI InChI 1.03 "InChI=1S/C13H9NO3/c15-11-2-4-13-9(7-11)5-8-6-10(14(16)17)1-3-12(8)13/h1-4,6-7,15H,5H2" HNF InChIKey InChI 1.03 VFTOHJFKIJLYKN-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id HNF _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier 7-nitro-9H-fluoren-2-ol # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HNF "Create component" 2009-03-27 RCSB HNF "Modify aromatic_flag" 2011-06-04 RCSB HNF "Modify descriptor" 2011-06-04 RCSB HNF "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HNF _pdbx_chem_comp_synonyms.name 2-hydroxy-7-nitrofluorene _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##