data_TVQ
#

_chem_comp.id                                   TVQ
_chem_comp.name                                 1-isothiocyanato-3-methylsulfinyl-propane
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C5 H9 N O S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        iberin
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-14
_chem_comp.pdbx_modified_date                   2022-02-25
_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                       163.261
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TVQ
_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       7BIA
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
TVQ  C1  C1  C  0  1  N  N  N   6.769  -7.016  23.001  -1.433   0.689  -0.375  C1  TVQ   1  
TVQ  C4  C2  C  0  1  N  N  N  10.030  -6.711  22.875   3.171   0.141   0.238  C4  TVQ   2  
TVQ  C3  C3  C  0  1  N  N  N   8.556  -8.421  24.026   1.022   1.047  -0.080  C3  TVQ   3  
TVQ  C2  C4  C  0  1  N  N  N   7.348  -7.556  24.299  -0.215   0.350   0.488  C2  TVQ   4  
TVQ  N   N1  N  0  1  N  N  N   9.615  -7.645  23.439   2.188   0.723   0.746  N   TVQ   5  
TVQ  C   C5  C  0  1  N  N  N   4.785  -5.744  21.669  -4.216   0.376  -0.838  C   TVQ   6  
TVQ  O   O1  O  0  1  N  N  N   4.484  -6.447  24.215  -2.729  -1.546   0.220  O   TVQ   7  
TVQ  S   S1  S  0  1  N  N  R   5.498  -5.779  23.324  -2.900  -0.138   0.299  S   TVQ   8  
TVQ  S1  S2  S  0  1  N  N  N  10.501  -5.380  22.083   4.393  -0.582  -0.392  S1  TVQ   9  
TVQ  H1  H1  H  0  1  N  N  N   6.326  -7.847  22.432  -1.590   1.768  -0.373  H1  TVQ  10  
TVQ  H2  H2  H  0  1  N  N  N   7.576  -6.557  22.411  -1.261   0.349  -1.395  H2  TVQ  11  
TVQ  H3  H3  H  0  1  N  N  N   8.273  -9.228  23.334   1.194   0.707  -1.101  H3  TVQ  12  
TVQ  H4  H4  H  0  1  N  N  N   8.909  -8.857  24.972   0.865   2.126  -0.078  H4  TVQ  13  
TVQ  H5  H5  H  0  1  N  N  N   7.645  -6.713  24.940  -0.387   0.691   1.509  H5  TVQ  14  
TVQ  H6  H6  H  0  1  N  N  N   6.583  -8.156  24.813  -0.058  -0.728   0.486  H6  TVQ  15  
TVQ  H7  H7  H  0  1  N  N  N   3.789  -6.211  21.688  -3.975   0.044  -1.848  H7  TVQ  16  
TVQ  H8  H8  H  0  1  N  N  N   4.695  -4.701  21.331  -5.161  -0.069  -0.526  H8  TVQ  17  
TVQ  H9  H9  H  0  1  N  N  N   5.436  -6.299  20.977  -4.304   1.463  -0.825  H9  TVQ  18  
#   #
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
TVQ  C   S   SING  N  N   1  
TVQ  S1  C4  DOUB  N  N   2  
TVQ  C4  N   DOUB  N  N   3  
TVQ  C1  S   SING  N  N   4  
TVQ  C1  C2  SING  N  N   5  
TVQ  S   O   DOUB  N  N   6  
TVQ  N   C3  SING  N  N   7  
TVQ  C3  C2  SING  N  N   8  
TVQ  C1  H1  SING  N  N   9  
TVQ  C1  H2  SING  N  N  10  
TVQ  C3  H3  SING  N  N  11  
TVQ  C3  H4  SING  N  N  12  
TVQ  C2  H5  SING  N  N  13  
TVQ  C2  H6  SING  N  N  14  
TVQ  C   H7  SING  N  N  15  
TVQ  C   H8  SING  N  N  16  
TVQ  C   H9  SING  N  N  17  
#   #
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
TVQ  InChI             InChI                 1.03   "InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3/t9-/m1/s1"  
TVQ  InChIKey          InChI                 1.03   LELAOEBVZLPXAZ-SECBINFHSA-N  
TVQ  SMILES_CANONICAL  CACTVS                3.385  "C[S@@](=O)CCCN=C=S"  
TVQ  SMILES            CACTVS                3.385  "C[S](=O)CCCN=C=S"  
TVQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CS(=O)CCCN=C=S"  
TVQ  SMILES            "OpenEye OEToolkits"  2.0.7  "CS(=O)CCCN=C=S"  
#
_pdbx_chem_comp_identifier.comp_id          TVQ
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       1-isothiocyanato-3-methylsulfinyl-propane
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     TVQ
_pdbx_chem_comp_synonyms.name        iberin
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
TVQ  "Create component"  2021-01-14  PDBE  
TVQ  "Initial release"   2022-03-02  RCSB  
##
