data_LV4
#

_chem_comp.id                                   LV4
_chem_comp.name                                 "1-[2-(trifluoromethyloxy)phenyl]thiourea"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H7 F3 N2 O S"
_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                   2019-07-05
_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                       236.214
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LV4
_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       5QPP
_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
LV4  N1  N1  N  0  1  N  N  N  -7.046   -7.501  -18.825   3.338   2.245   0.501  N1  LV4   1  
LV4  C4  C1  C  0  1  Y  N  N  -5.152   -9.943  -16.780   0.821  -0.350   0.506  C4  LV4   2  
LV4  C5  C2  C  0  1  Y  N  N  -5.536  -11.276  -16.540   1.537  -1.537   0.547  C5  LV4   3  
LV4  C6  C3  C  0  1  N  N  N  -6.542   -8.065  -17.670   2.665   1.121   0.183  C6  LV4   4  
LV4  C7  C4  C  0  1  N  N  N  -2.566   -7.778  -16.624  -2.643   0.689  -0.127  C7  LV4   5  
LV4  N   N2  N  0  1  N  N  N  -5.725   -9.187  -17.844   1.467   0.869   0.748  N   LV4   6  
LV4  C   C5  C  0  1  Y  N  N  -4.941  -12.014  -15.516   0.898  -2.738   0.302  C   LV4   7  
LV4  O   O1  O  0  1  N  N  N  -3.757   -8.058  -16.078  -1.250   0.788   0.175  O   LV4   8  
LV4  C1  C6  C  0  1  Y  N  N  -3.972  -11.423  -14.724  -0.454  -2.760   0.016  C1  LV4   9  
LV4  C2  C7  C  0  1  Y  N  N  -3.576  -10.085  -14.923  -1.175  -1.580  -0.027  C2  LV4  10  
LV4  C3  C8  C  0  1  Y  N  N  -4.140   -9.361  -15.936  -0.542  -0.372   0.217  C3  LV4  11  
LV4  F   F1  F  0  1  N  N  N  -2.408   -6.442  -16.568  -3.274  -0.101   0.840  F   LV4  12  
LV4  F1  F2  F  0  1  N  N  N  -1.586   -8.261  -15.957  -3.212   1.967  -0.129  F1  LV4  13  
LV4  F2  F3  F  0  1  N  N  N  -2.480   -8.145  -17.875  -2.806   0.103  -1.387  F2  LV4  14  
LV4  S   S1  S  0  1  N  N  N  -6.849   -7.406  -16.157   3.331   0.014  -0.940  S   LV4  15  
LV4  H1  H1  H  0  1  N  N  N  -7.611   -6.677  -18.774   4.199   2.426   0.094  H1  LV4  16  
LV4  H2  H2  H  0  1  N  N  N  -6.846   -7.916  -19.713   2.958   2.874   1.134  H2  LV4  17  
LV4  H3  H3  H  0  1  N  N  N  -6.298  -11.732  -17.154   2.593  -1.523   0.770  H3  LV4  18  
LV4  H4  H4  H  0  1  N  N  N  -5.529   -9.479  -18.780   1.053   1.533   1.322  H4  LV4  19  
LV4  H5  H5  H  0  1  N  N  N  -5.234  -13.039  -15.343   1.456  -3.662   0.335  H5  LV4  20  
LV4  H6  H6  H  0  1  N  N  N  -3.509  -11.999  -13.937  -0.949  -3.700  -0.176  H6  LV4  21  
LV4  H7  H7  H  0  1  N  N  N  -2.833   -9.636  -14.281  -2.231  -1.600  -0.252  H7  LV4  22  
#   #
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
LV4  N1  C6  SING  N  N   1  
LV4  F2  C7  SING  N  N   2  
LV4  N   C6  SING  N  N   3  
LV4  N   C4  SING  N  N   4  
LV4  C6  S   DOUB  N  N   5  
LV4  C4  C5  DOUB  Y  N   6  
LV4  C4  C3  SING  Y  N   7  
LV4  C7  F   SING  N  N   8  
LV4  C7  O   SING  N  N   9  
LV4  C7  F1  SING  N  N  10  
LV4  C5  C   SING  Y  N  11  
LV4  O   C3  SING  N  N  12  
LV4  C3  C2  DOUB  Y  N  13  
LV4  C   C1  DOUB  Y  N  14  
LV4  C2  C1  SING  Y  N  15  
LV4  N1  H1  SING  N  N  16  
LV4  N1  H2  SING  N  N  17  
LV4  C5  H3  SING  N  N  18  
LV4  N   H4  SING  N  N  19  
LV4  C   H5  SING  N  N  20  
LV4  C1  H6  SING  N  N  21  
LV4  C2  H7  SING  N  N  22  
#   #
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
LV4  InChI             InChI                 1.03   "InChI=1S/C8H7F3N2OS/c9-8(10,11)14-6-4-2-1-3-5(6)13-7(12)15/h1-4H,(H3,12,13,15)"  
LV4  InChIKey          InChI                 1.03   HYKOSRYWIURWQI-UHFFFAOYSA-N  
LV4  SMILES_CANONICAL  CACTVS                3.385  "NC(=S)Nc1ccccc1OC(F)(F)F"  
LV4  SMILES            CACTVS                3.385  "NC(=S)Nc1ccccc1OC(F)(F)F"  
LV4  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc(c(c1)NC(=S)N)OC(F)(F)F"  
LV4  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc(c(c1)NC(=S)N)OC(F)(F)F"  
#
_pdbx_chem_comp_identifier.comp_id          LV4
_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-[2-(trifluoromethyloxy)phenyl]thiourea"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LV4  "Create component"  2019-03-15  RCSB  
LV4  "Initial release"   2019-07-10  RCSB  
##
