data_LVP
#

_chem_comp.id                                   LVP
_chem_comp.name                                 "~{N}'-(2-fluorophenyl)-1,2-oxazole-5-carbohydrazide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H8 F N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-03-15
_chem_comp.pdbx_modified_date                   2020-04-24
_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                       221.188
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LVP
_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       5QPS
_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
LVP  N1  N1   N  0  1  N  N  N  -18.336  -18.267   0.611  -0.447  -0.096   0.004  N1  LVP   1  
LVP  C4  C1   C  0  1  Y  N  N  -17.901  -19.359  -1.546   1.975   0.005   0.002  C4  LVP   2  
LVP  C5  C2   C  0  1  Y  N  N  -16.746  -20.028  -1.090   1.919   1.392   0.003  C5  LVP   3  
LVP  C6  C3   C  0  1  N  N  N  -17.241  -17.453   0.938  -1.585  -0.818   0.004  C6  LVP   4  
LVP  C7  C4   C  0  1  Y  N  N  -17.047  -17.265   2.380  -2.892  -0.135  -0.000  C7  LVP   5  
LVP  C8  C5   C  0  1  Y  N  N  -16.089  -16.555   3.057  -4.128  -0.724  -0.000  C8  LVP   6  
LVP  N   N2   N  0  1  N  N  N  -18.755  -18.519  -0.701   0.794  -0.745   0.002  N   LVP   7  
LVP  C   C6   C  0  1  Y  N  N  -15.952  -20.753  -2.034   3.087   2.130   0.003  C   LVP   8  
LVP  O   O1   O  0  1  N  N  N  -16.465  -16.950   0.106  -1.534  -2.033   0.008  O   LVP   9  
LVP  C1  C7   C  0  1  Y  N  N  -16.381  -20.788  -3.375   4.312   1.489   0.001  C1  LVP  10  
LVP  C2  C8   C  0  1  Y  N  N  -17.493  -20.152  -3.764   4.374   0.108  -0.001  C2  LVP  11  
LVP  C3  C9   C  0  1  Y  N  N  -18.230  -19.440  -2.878   3.209  -0.637  -0.006  C3  LVP  12  
LVP  C9  C10  C  0  1  Y  N  N  -16.408  -16.772   4.455  -5.023   0.369  -0.005  C9  LVP  13  
LVP  F   F1   F  0  1  N  N  N  -19.276  -18.699  -3.312   3.269  -1.987  -0.007  F   LVP  14  
LVP  N2  N3   N  0  1  Y  N  N  -17.483  -17.568   4.532  -4.293   1.447  -0.007  N2  LVP  15  
LVP  O1  O2   O  0  1  Y  N  N  -17.882  -17.867   3.269  -3.111   1.193   0.001  O1  LVP  16  
LVP  H1  H1   H  0  1  N  N  N  -18.847  -18.692   1.358  -0.488   0.873   0.001  H1  LVP  17  
LVP  H2  H2   H  0  1  N  N  N  -16.466  -19.994  -0.047   0.962   1.894   0.004  H2  LVP  18  
LVP  H3  H3   H  0  1  N  N  N  -15.282  -15.968   2.644  -4.363  -1.777   0.003  H3  LVP  19  
LVP  H4  H4   H  0  1  N  N  N  -18.849  -17.635  -1.158   0.835  -1.714   0.001  H4  LVP  20  
LVP  H5  H5   H  0  1  N  N  N  -15.049  -21.259  -1.727   3.043   3.209   0.004  H5  LVP  21  
LVP  H6  H6   H  0  1  N  N  N  -15.803  -21.338  -4.103   5.223   2.069  -0.000  H6  LVP  22  
LVP  H7  H7   H  0  1  N  N  N  -17.806  -20.207  -4.796   5.332  -0.390  -0.003  H7  LVP  23  
LVP  H8  H8   H  0  1  N  N  N  -15.868  -16.360   5.295  -6.102   0.320  -0.007  H8  LVP  24  
#   #
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
LVP  C2  C1  DOUB  Y  N   1  
LVP  C2  C3  SING  Y  N   2  
LVP  C1  C   SING  Y  N   3  
LVP  F   C3  SING  N  N   4  
LVP  C3  C4  DOUB  Y  N   5  
LVP  C   C5  DOUB  Y  N   6  
LVP  C4  C5  SING  Y  N   7  
LVP  C4  N   SING  N  N   8  
LVP  N   N1  SING  N  N   9  
LVP  O   C6  DOUB  N  N  10  
LVP  N1  C6  SING  N  N  11  
LVP  C6  C7  SING  N  N  12  
LVP  C7  C8  DOUB  Y  N  13  
LVP  C7  O1  SING  Y  N  14  
LVP  C8  C9  SING  Y  N  15  
LVP  O1  N2  SING  Y  N  16  
LVP  C9  N2  DOUB  Y  N  17  
LVP  N1  H1  SING  N  N  18  
LVP  C5  H2  SING  N  N  19  
LVP  C8  H3  SING  N  N  20  
LVP  N   H4  SING  N  N  21  
LVP  C   H5  SING  N  N  22  
LVP  C1  H6  SING  N  N  23  
LVP  C2  H7  SING  N  N  24  
LVP  C9  H8  SING  N  N  25  
#   #
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
LVP  InChI             InChI                 1.03   "InChI=1S/C10H8FN3O2/c11-7-3-1-2-4-8(7)13-14-10(15)9-5-6-12-16-9/h1-6,13H,(H,14,15)"  
LVP  InChIKey          InChI                 1.03   WLARYWMNUKSZGW-UHFFFAOYSA-N  
LVP  SMILES_CANONICAL  CACTVS                3.385  "Fc1ccccc1NNC(=O)c2oncc2"  
LVP  SMILES            CACTVS                3.385  "Fc1ccccc1NNC(=O)c2oncc2"  
LVP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc(c(c1)NNC(=O)c2ccno2)F"  
LVP  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc(c(c1)NNC(=O)c2ccno2)F"  
#
_pdbx_chem_comp_identifier.comp_id          LVP
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "~{N}'-(2-fluorophenyl)-1,2-oxazole-5-carbohydrazide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LVP  "Create component"  2019-03-15  RCSB  
LVP  "Initial release"   2020-04-29  RCSB  
##
