data_UTG
#

_chem_comp.id                                   UTG
_chem_comp.name                                 "N-(2-chlorophenyl)-N'-[(furan-2-yl)methyl]thiourea"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H11 Cl 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                    2020-06-01
_chem_comp.pdbx_modified_date                   2021-07-23
_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                       266.747
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UTG
_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       6X6X
_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
UTG  C4   C1   C   0  1  Y  N  N  14.807   -8.717  35.234  -2.479   1.418  -0.644  C4   UTG   1  
UTG  C5   C2   C   0  1  Y  N  N  14.148   -8.220  34.108  -2.167   0.085  -0.411  C5   UTG   2  
UTG  C6   C3   C   0  1  N  N  N  13.551   -9.592  32.131   0.152   0.374   0.035  C6   UTG   3  
UTG  N1   N1   N   0  1  N  N  N  12.439   -9.989  32.759   1.436   0.012  -0.155  N1   UTG   4  
UTG  C7   C4   C   0  1  N  N  N  11.573  -11.030  32.246   2.516   0.803   0.439  C7   UTG   5  
UTG  C8   C5   C   0  1  Y  N  N  11.811  -12.352  32.877   3.845   0.190   0.078  C8   UTG   6  
UTG  C9   C6   C   0  1  Y  N  N  11.493  -12.875  34.070   4.580   0.489  -1.009  C9   UTG   7  
UTG  C10  C7   C   0  1  Y  N  N  12.071  -14.170  34.120   5.741  -0.315  -0.951  C10  UTG   8  
UTG  C11  C8   C   0  1  Y  N  N  12.693  -14.353  32.961   5.647  -1.057   0.167  C11  UTG   9  
UTG  S    S1   S   0  1  N  N  N  13.937  -10.045  30.565  -0.217   1.759   0.971  S    UTG  10  
UTG  N    N2   N   0  1  N  N  N  14.361   -8.755  32.816  -0.842  -0.354  -0.512  N    UTG  11  
UTG  C3   C9   C   0  1  Y  N  N  14.430   -8.302  36.504  -3.788   1.847  -0.544  C3   UTG  12  
UTG  C2   C10  C   0  1  Y  N  N  13.413   -7.379  36.667  -4.789   0.951  -0.216  C2   UTG  13  
UTG  C1   C11  C   0  1  Y  N  N  12.768   -6.850  35.562  -4.483  -0.378   0.012  C1   UTG  14  
UTG  C    C12  C   0  1  Y  N  N  13.142   -7.267  34.295  -3.174  -0.813  -0.077  C    UTG  15  
UTG  CL   CL1  CL  0  0  N  N  N  12.328   -6.590  32.920  -2.790  -2.481   0.215  CL   UTG  16  
UTG  O    O1   O   0  1  Y  N  N  12.552  -13.249  32.161   4.499  -0.742   0.789  O    UTG  17  
UTG  H1   H1   H   0  1  N  N  N  15.613   -9.427  35.117  -1.698   2.119  -0.900  H1   UTG  18  
UTG  H2   H2   H   0  1  N  N  N  12.194   -9.547  33.622   1.645  -0.773  -0.686  H2   UTG  19  
UTG  H3   H3   H   0  1  N  N  N  10.529  -10.738  32.430   2.471   1.823   0.058  H3   UTG  20  
UTG  H4   H4   H   0  1  N  N  N  11.743  -11.124  31.163   2.404   0.815   1.523  H4   UTG  21  
UTG  H5   H5   H   0  1  N  N  N  10.909  -12.401  34.845   4.330   1.205  -1.778  H5   UTG  22  
UTG  H6   H6   H   0  1  N  N  N  12.016  -14.870  34.940   6.549  -0.331  -1.668  H6   UTG  23  
UTG  H7   H7   H   0  1  N  N  N  13.234  -15.247  32.687   6.373  -1.780   0.509  H7   UTG  24  
UTG  H8   H8   H   0  1  N  N  N  15.207   -8.483  32.358  -0.639  -1.181  -0.975  H8   UTG  25  
UTG  H9   H9   H   0  1  N  N  N  14.934   -8.703  37.371  -4.030   2.885  -0.721  H9   UTG  26  
UTG  H10  H10  H   0  1  N  N  N  13.121   -7.070  37.660  -5.811   1.290  -0.138  H10  UTG  27  
UTG  H11  H11  H   0  1  N  N  N  11.982   -6.120  35.686  -5.267  -1.076   0.268  H11  UTG  28  
#   #
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
UTG  S    C6   DOUB  N  N   1  
UTG  C6   N1   SING  N  N   2  
UTG  C6   N    SING  N  N   3  
UTG  O    C8   SING  Y  N   4  
UTG  O    C11  SING  Y  N   5  
UTG  C7   N1   SING  N  N   6  
UTG  C7   C8   SING  N  N   7  
UTG  N    C5   SING  N  N   8  
UTG  C8   C9   DOUB  Y  N   9  
UTG  CL   C    SING  N  N  10  
UTG  C11  C10  DOUB  Y  N  11  
UTG  C9   C10  SING  Y  N  12  
UTG  C5   C    DOUB  Y  N  13  
UTG  C5   C4   SING  Y  N  14  
UTG  C    C1   SING  Y  N  15  
UTG  C4   C3   DOUB  Y  N  16  
UTG  C1   C2   DOUB  Y  N  17  
UTG  C3   C2   SING  Y  N  18  
UTG  C4   H1   SING  N  N  19  
UTG  N1   H2   SING  N  N  20  
UTG  C7   H3   SING  N  N  21  
UTG  C7   H4   SING  N  N  22  
UTG  C9   H5   SING  N  N  23  
UTG  C10  H6   SING  N  N  24  
UTG  C11  H7   SING  N  N  25  
UTG  N    H8   SING  N  N  26  
UTG  C3   H9   SING  N  N  27  
UTG  C2   H10  SING  N  N  28  
UTG  C1   H11  SING  N  N  29  
#   #
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
UTG  SMILES            ACDLabs               12.01  "c1cccc(c1NC(NCc2ccco2)=S)Cl"  
UTG  InChI             InChI                 1.03   "InChI=1S/C12H11ClN2OS/c13-10-5-1-2-6-11(10)15-12(17)14-8-9-4-3-7-16-9/h1-7H,8H2,(H2,14,15,17)"  
UTG  InChIKey          InChI                 1.03   QDQNQQPXAIJIJW-UHFFFAOYSA-N  
UTG  SMILES_CANONICAL  CACTVS                3.385  "Clc1ccccc1NC(=S)NCc2occc2"  
UTG  SMILES            CACTVS                3.385  "Clc1ccccc1NC(=S)NCc2occc2"  
UTG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(c(c1)NC(=S)NCc2ccco2)Cl"  
UTG  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(c(c1)NC(=S)NCc2ccco2)Cl"  
#   #
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
UTG  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(2-chlorophenyl)-N'-[(furan-2-yl)methyl]thiourea"  
UTG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-(2-chlorophenyl)-3-(furan-2-ylmethyl)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
UTG  "Create component"  2020-06-01  RCSB  
UTG  "Initial release"   2021-07-28  RCSB  
##
