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        ?
##
