data_ZNV
#

_chem_comp.id                                   ZNV
_chem_comp.name                                 "1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H9 F O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-05-12
_chem_comp.pdbx_modified_date                   2021-05-14
_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                       152.166
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ZNV
_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       7LOB
_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
ZNV  C10  C1  C  0  1  Y  N  N  -38.784  26.727  -12.580   1.385  -0.881   0.030  C10  ZNV   1  
ZNV  C01  C2  C  0  1  N  N  N  -35.525  24.077  -15.472  -4.329   0.245   0.454  C01  ZNV   2  
ZNV  C02  C3  C  0  1  N  N  N  -36.656  23.518  -15.114  -3.330  -0.179  -0.279  C02  ZNV   3  
ZNV  C03  C4  C  0  1  N  N  N  -37.170  23.717  -13.696  -1.995   0.518  -0.210  C03  ZNV   4  
ZNV  C05  C5  C  0  1  Y  N  N  -38.074  25.549  -12.567   0.322   0.010  -0.055  C05  ZNV   5  
ZNV  C06  C6  C  0  1  Y  N  N  -37.381  25.163  -11.435   0.565   1.375  -0.068  C06  ZNV   6  
ZNV  C07  C7  C  0  1  Y  N  N  -37.398  25.970  -10.310   1.862   1.847   0.003  C07  ZNV   7  
ZNV  C08  C8  C  0  1  Y  N  N  -38.114  27.160  -10.331   2.919   0.959   0.087  C08  ZNV   8  
ZNV  C09  C9  C  0  1  Y  N  N  -38.810  27.539  -11.464   2.681  -0.403   0.100  C09  ZNV   9  
ZNV  F11  F1  F  0  1  N  N  N  -39.453  27.064  -13.716   1.152  -2.211   0.048  F11  ZNV  10  
ZNV  O04  O1  O  0  1  N  N  N  -38.088  24.766  -13.720  -0.953  -0.456  -0.125  O04  ZNV  11  
ZNV  H1   H1  H  0  1  N  N  N  -34.968  24.672  -14.763  -4.197   1.094   1.108  H1   ZNV  12  
ZNV  H2   H2  H  0  1  N  N  N  -35.150  23.943  -16.476  -5.285  -0.255   0.405  H2   ZNV  13  
ZNV  H3   H3  H  0  1  N  N  N  -37.217  22.922  -15.819  -3.462  -1.029  -0.932  H3   ZNV  14  
ZNV  H4   H4  H  0  1  N  N  N  -37.661  22.798  -13.343  -1.855   1.124  -1.105  H4   ZNV  15  
ZNV  H5   H5  H  0  1  N  N  N  -36.334  23.966  -13.026  -1.966   1.160   0.671  H5   ZNV  16  
ZNV  H6   H6  H  0  1  N  N  N  -36.828  24.235  -11.428  -0.259   2.070  -0.134  H6   ZNV  17  
ZNV  H7   H7  H  0  1  N  N  N  -36.858  25.676   -9.422   2.051   2.910  -0.007  H7   ZNV  18  
ZNV  H8   H8  H  0  1  N  N  N  -38.127  27.794   -9.456   3.931   1.330   0.142  H8   ZNV  19  
ZNV  H9   H9  H  0  1  N  N  N  -39.369  28.463  -11.476   3.508  -1.094   0.166  H9   ZNV  20  
#   #
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
ZNV  C01  C02  DOUB  N  N   1  
ZNV  C02  C03  SING  N  N   2  
ZNV  O04  C03  SING  N  N   3  
ZNV  O04  C05  SING  N  N   4  
ZNV  F11  C10  SING  N  N   5  
ZNV  C10  C05  DOUB  Y  N   6  
ZNV  C10  C09  SING  Y  N   7  
ZNV  C05  C06  SING  Y  N   8  
ZNV  C09  C08  DOUB  Y  N   9  
ZNV  C06  C07  DOUB  Y  N  10  
ZNV  C08  C07  SING  Y  N  11  
ZNV  C01  H1   SING  N  N  12  
ZNV  C01  H2   SING  N  N  13  
ZNV  C02  H3   SING  N  N  14  
ZNV  C03  H4   SING  N  N  15  
ZNV  C03  H5   SING  N  N  16  
ZNV  C06  H6   SING  N  N  17  
ZNV  C07  H7   SING  N  N  18  
ZNV  C08  H8   SING  N  N  19  
ZNV  C09  H9   SING  N  N  20  
#   #
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
ZNV  SMILES            ACDLabs               12.01  Fc1ccccc1OCC=C  
ZNV  InChI             InChI                 1.03   "InChI=1S/C9H9FO/c1-2-7-11-9-6-4-3-5-8(9)10/h2-6H,1,7H2"  
ZNV  InChIKey          InChI                 1.03   MABBMHBZKPIFFV-UHFFFAOYSA-N  
ZNV  SMILES_CANONICAL  CACTVS                3.385  Fc1ccccc1OCC=C  
ZNV  SMILES            CACTVS                3.385  Fc1ccccc1OCC=C  
ZNV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  C=CCOc1ccccc1F  
ZNV  SMILES            "OpenEye OEToolkits"  2.0.7  C=CCOc1ccccc1F  
#   #
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
ZNV  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene"  
ZNV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  1-fluoranyl-2-prop-2-enoxy-benzene  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ZNV  "Create component"  2021-05-12  RCSB  
ZNV  "Initial release"   2021-05-19  RCSB  
##
