data_LV1
#

_chem_comp.id                                   LV1
_chem_comp.name                                 "1-(4-fluorophenyl)-3-(3-hydroxyphenyl)urea"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H11 F N2 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                       246.237
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LV1
_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       5QPM
_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
LV1  N1   N1   N  0  1  N  N  N  -13.273  -21.246  -0.862   0.988   1.366  -0.565  N1   LV1   1  
LV1  C4   C1   C  0  1  Y  N  N  -10.796  -19.643   4.194  -3.914  -1.184   0.018  C4   LV1   2  
LV1  C5   C2   C  0  1  Y  N  N  -10.852  -18.282   4.559  -4.950  -0.422   0.540  C5   LV1   3  
LV1  C6   C3   C  0  1  N  N  N  -12.645  -20.850   0.340  -0.181   0.743  -0.320  C6   LV1   4  
LV1  C7   C4   C  0  1  Y  N  N  -14.200  -20.701  -1.739   2.199   0.714  -0.298  C7   LV1   5  
LV1  C8   C5   C  0  1  Y  N  N  -13.933  -20.786  -3.109   3.289   1.437   0.166  C8   LV1   6  
LV1  C10  C6   C  0  1  Y  N  N  -16.260  -20.440  -3.543   4.587  -0.576   0.242  C10  LV1   7  
LV1  N    N2   N  0  1  N  N  N  -12.915  -19.609   0.983  -1.345   1.400  -0.494  N    LV1   8  
LV1  C    C7   C  0  1  Y  N  N  -11.596  -17.422   3.753  -4.787   0.939   0.717  C    LV1   9  
LV1  O    O1   O  0  1  N  N  N   -9.995  -20.494   4.941  -4.076  -2.523  -0.155  O    LV1  10  
LV1  C1   C8   C  0  1  Y  N  N  -12.257  -17.863   2.585  -3.594   1.545   0.375  C1   LV1  11  
LV1  C11  C9   C  0  1  Y  N  N  -16.523  -20.262  -2.167   3.502  -1.297  -0.227  C11  LV1  12  
LV1  C12  C10  C  0  1  Y  N  N  -15.471  -20.396  -1.265   2.307  -0.656  -0.491  C12  LV1  13  
LV1  C2   C11  C  0  1  Y  N  N  -12.221  -19.222   2.227  -2.554   0.787  -0.148  C2   LV1  14  
LV1  C3   C12  C  0  1  Y  N  N  -11.479  -20.130   3.073  -2.718  -0.579  -0.331  C3   LV1  15  
LV1  C9   C13  C  0  1  Y  N  N  -14.957  -20.672  -4.017   4.481   0.791   0.435  C9   LV1  16  
LV1  F    F1   F  0  1  N  N  N  -17.288  -20.481  -4.387   5.755  -1.204   0.499  F    LV1  17  
LV1  O1   O2   O  0  1  N  N  N  -11.842  -21.672   0.828  -0.187  -0.413   0.058  O1   LV1  18  
LV1  H1   H1   H  0  1  N  N  N  -12.972  -22.153  -1.157   0.992   2.264  -0.931  H1   LV1  19  
LV1  H2   H2   H  0  1  N  N  N  -10.335  -17.918   5.435  -5.884  -0.892   0.808  H2   LV1  20  
LV1  H3   H3   H  0  1  N  N  N  -12.921  -20.941  -3.453   3.207   2.503   0.317  H3   LV1  21  
LV1  H4   H4   H  0  1  N  N  N  -13.588  -18.987   0.584  -1.344   2.299  -0.860  H4   LV1  22  
LV1  H5   H5   H  0  1  N  N  N  -11.670  -16.381   4.031  -5.595   1.530   1.123  H5   LV1  23  
LV1  H6   H6   H  0  1  N  N  N   -9.606  -20.012   5.661  -4.429  -2.767  -1.022  H6   LV1  24  
LV1  H7   H7   H  0  1  N  N  N  -12.790  -17.156   1.967  -3.469   2.609   0.513  H7   LV1  25  
LV1  H8   H8   H  0  1  N  N  N  -17.519  -20.027  -1.822   3.587  -2.363  -0.377  H8   LV1  26  
LV1  H9   H9   H  0  1  N  N  N  -15.641  -20.264  -0.207   1.459  -1.221  -0.847  H9   LV1  27  
LV1  H10  H10  H  0  1  N  N  N  -11.452  -21.184   2.840  -1.912  -1.170  -0.742  H10  LV1  28  
LV1  H11  H11  H  0  1  N  N  N  -14.765  -20.759  -5.076   5.328   1.353   0.800  H11  LV1  29  
#   #
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
LV1  F    C10  SING  N  N   1  
LV1  C9   C10  DOUB  Y  N   2  
LV1  C9   C8   SING  Y  N   3  
LV1  C10  C11  SING  Y  N   4  
LV1  C8   C7   DOUB  Y  N   5  
LV1  C11  C12  DOUB  Y  N   6  
LV1  C7   C12  SING  Y  N   7  
LV1  C7   N1   SING  N  N   8  
LV1  N1   C6   SING  N  N   9  
LV1  C6   O1   DOUB  N  N  10  
LV1  C6   N    SING  N  N  11  
LV1  N    C2   SING  N  N  12  
LV1  C2   C1   DOUB  Y  N  13  
LV1  C2   C3   SING  Y  N  14  
LV1  C1   C    SING  Y  N  15  
LV1  C3   C4   DOUB  Y  N  16  
LV1  C    C5   DOUB  Y  N  17  
LV1  C4   C5   SING  Y  N  18  
LV1  C4   O    SING  N  N  19  
LV1  N1   H1   SING  N  N  20  
LV1  C5   H2   SING  N  N  21  
LV1  C8   H3   SING  N  N  22  
LV1  N    H4   SING  N  N  23  
LV1  C    H5   SING  N  N  24  
LV1  O    H6   SING  N  N  25  
LV1  C1   H7   SING  N  N  26  
LV1  C11  H8   SING  N  N  27  
LV1  C12  H9   SING  N  N  28  
LV1  C3   H10  SING  N  N  29  
LV1  C9   H11  SING  N  N  30  
#   #
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
LV1  InChI             InChI                 1.03   "InChI=1S/C13H11FN2O2/c14-9-4-6-10(7-5-9)15-13(18)16-11-2-1-3-12(17)8-11/h1-8,17H,(H2,15,16,18)"  
LV1  InChIKey          InChI                 1.03   BASVXNNPMBRKEP-UHFFFAOYSA-N  
LV1  SMILES_CANONICAL  CACTVS                3.385  "Oc1cccc(NC(=O)Nc2ccc(F)cc2)c1"  
LV1  SMILES            CACTVS                3.385  "Oc1cccc(NC(=O)Nc2ccc(F)cc2)c1"  
LV1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(cc(c1)O)NC(=O)Nc2ccc(cc2)F"  
LV1  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(cc(c1)O)NC(=O)Nc2ccc(cc2)F"  
#
_pdbx_chem_comp_identifier.comp_id          LV1
_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       "1-(4-fluorophenyl)-3-(3-hydroxyphenyl)urea"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LV1  "Create component"  2019-03-15  RCSB  
LV1  "Initial release"   2020-04-29  RCSB  
##
