data_ZCQ
#

_chem_comp.id                                   ZCQ
_chem_comp.name                                 3-nitrophenol
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H5 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2012-12-17
_chem_comp.pdbx_modified_date                   2019-08-23
_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                       139.109
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ZCQ
_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       1EEI
_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
ZCQ  C1   C1   C   0  1  Y  N  N   8.774  -3.444  30.487   1.791  -0.456   0.018  C1   ZCQ   1  
ZCQ  C2   C2   C   0  1  Y  N  N   9.449  -2.242  30.432   0.455  -0.829   0.014  C2   ZCQ   2  
ZCQ  C3   C3   C   0  1  Y  N  N  10.719  -2.216  29.846  -0.531   0.138   0.002  C3   ZCQ   3  
ZCQ  C4   C4   C   0  1  Y  N  N  11.254  -3.426  29.331  -0.188   1.477  -0.006  C4   ZCQ   4  
ZCQ  C5   C5   C   0  1  Y  N  N  10.537  -4.634  29.404   1.143   1.852  -0.004  C5   ZCQ   5  
ZCQ  C6   C6   C   0  1  Y  N  N   9.266  -4.653  29.996   2.133   0.889   0.009  C6   ZCQ   6  
ZCQ  N1   N1   N   1  1  N  N  N  11.464  -0.958  29.772  -1.957  -0.259  -0.001  N1   ZCQ   7  
ZCQ  O1   O1   O   0  1  N  N  N   7.463  -3.431  31.102   2.763  -1.406   0.035  O1   ZCQ   8  
ZCQ  O2   O2   O  -1  1  N  N  N  12.604  -0.894  29.266  -2.260  -1.439   0.006  O2   ZCQ   9  
ZCQ  O3   O3   O   0  1  N  N  N  10.989   0.114  30.226  -2.827   0.593  -0.012  O3   ZCQ  10  
ZCQ  H1O  H1O  H   0  1  N  Y  N   7.096  -4.307  31.084   3.049  -1.691  -0.844  H1O  ZCQ  11  
ZCQ  H21  H21  H   0  1  N  N  N   9.007  -1.342  30.832   0.186  -1.875   0.020  H21  ZCQ  12  
ZCQ  H41  H41  H   0  1  N  N  N  12.232  -3.419  28.873  -0.960   2.232  -0.016  H41  ZCQ  13  
ZCQ  H51  H51  H   0  1  N  N  N  10.964  -5.543  29.006   1.410   2.899  -0.011  H51  ZCQ  14  
ZCQ  H61  H61  H   0  1  N  N  N   8.692  -5.565  30.069   3.173   1.182   0.012  H61  ZCQ  15  
#   #
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
ZCQ  C1   C2   DOUB  Y  N   1  
ZCQ  C1   C6   SING  Y  N   2  
ZCQ  C1   O1   SING  N  N   3  
ZCQ  C2   C3   SING  Y  N   4  
ZCQ  C2   H21  SING  N  N   5  
ZCQ  C3   C4   DOUB  Y  N   6  
ZCQ  C3   N1   SING  N  N   7  
ZCQ  C4   C5   SING  Y  N   8  
ZCQ  C4   H41  SING  N  N   9  
ZCQ  C5   C6   DOUB  Y  N  10  
ZCQ  C5   H51  SING  N  N  11  
ZCQ  C6   H61  SING  N  N  12  
ZCQ  N1   O2   SING  N  N  13  
ZCQ  N1   O3   DOUB  N  N  14  
ZCQ  H1O  O1   SING  N  N  15  
#   #
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
ZCQ  SMILES            ACDLabs               12.01  "O=[N+]([O-])c1cccc(O)c1"  
ZCQ  InChI             InChI                 1.03   "InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H"  
ZCQ  InChIKey          InChI                 1.03   RTZZCYNQPHTPPL-UHFFFAOYSA-N  
ZCQ  SMILES_CANONICAL  CACTVS                3.370  "Oc1cccc(c1)[N+]([O-])=O"  
ZCQ  SMILES            CACTVS                3.370  "Oc1cccc(c1)[N+]([O-])=O"  
ZCQ  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "c1cc(cc(c1)O)[N+](=O)[O-]"  
ZCQ  SMILES            "OpenEye OEToolkits"  1.7.6  "c1cc(cc(c1)O)[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
ZCQ  "SYSTEMATIC NAME"  ACDLabs               12.01  3-nitrophenol  
ZCQ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  3-nitrophenol  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ZCQ  "Create component"  2012-12-17  RCSB  
ZCQ  "Initial release"   2019-08-28  RCSB  
##
