data_H2C
#

_chem_comp.id                                   H2C
_chem_comp.name                                 "1-[(4-fluorophenyl)methyl]-2,2-bis(oxidanylidene)thieno[3,2-c][1,2]thiazin-4-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H10 F N O3 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-10-26
_chem_comp.pdbx_modified_date                   2021-02-05
_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                       311.352
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    H2C
_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       7DB4
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
H2C  C13  C1   C  0  1  N  N  N  -7.294   7.345  -10.083   1.288   1.442   1.538  C13  H2C   1  
H2C  C12  C2   C  0  1  N  N  N  -6.843   6.259  -11.027   2.108   0.177   1.513  C12  H2C   2  
H2C  C11  C3   C  0  1  Y  N  N  -5.682   6.612  -11.855   2.017  -0.722   0.437  C11  H2C   3  
H2C  C10  C4   C  0  1  Y  N  N  -4.971   7.882  -11.911   1.242  -0.550  -0.705  C10  H2C   4  
H2C  C3   C5   C  0  1  Y  N  N  -3.764  10.380   -8.840  -2.687   1.064  -0.266  C3   H2C   5  
H2C  C4   C6   C  0  1  Y  N  N  -2.713  10.522   -7.940  -3.768   0.655   0.491  C4   H2C   6  
H2C  C5   C7   C  0  1  Y  N  N  -1.405  10.584   -8.403  -4.080  -0.692   0.581  C5   H2C   7  
H2C  C24  C8   C  0  1  Y  N  N  -3.677   6.715  -13.438   2.156  -2.600  -1.191  C24  H2C   8  
H2C  C25  C9   C  0  1  Y  N  N  -3.885   7.943  -12.791   1.342  -1.617  -1.578  C25  H2C   9  
H2C  C6   C10  C  0  1  Y  N  N  -1.146  10.505   -9.767  -3.307  -1.626  -0.087  C6   H2C  10  
H2C  C2   C11  C  0  1  Y  N  N  -3.506  10.287  -10.204  -1.919   0.131  -0.937  C2   H2C  11  
H2C  C1   C12  C  0  1  N  N  N  -4.628  10.154  -11.210  -0.739   0.578  -1.761  C1   H2C  12  
H2C  C7   C13  C  0  1  Y  N  N  -2.196  10.365  -10.666  -2.226  -1.214  -0.843  C7   H2C  13  
H2C  F8   F1   F  0  1  N  N  N  -0.389  10.724   -7.532  -5.137  -1.093   1.320  F8   H2C  14  
H2C  N9   N1   N  0  1  N  N  N  -5.413   8.935  -11.176   0.462   0.602  -0.922  N9   H2C  15  
H2C  O15  O1   O  0  1  N  N  N  -7.720   9.516  -11.309  -0.133   2.870  -0.223  O15  H2C  16  
H2C  O16  O2   O  0  1  N  N  N  -6.677   9.634   -9.224   2.206   2.315  -0.819  O16  H2C  17  
H2C  O17  O3   O  0  1  N  N  N  -7.369   5.159  -11.081   2.858  -0.068   2.437  O17  H2C  18  
H2C  S14  S1   S  0  1  N  N  N  -6.764   8.888  -10.447   0.984   1.994  -0.168  S14  H2C  19  
H2C  S23  S2   S  0  1  Y  N  N  -4.874   5.545  -12.928   2.866  -2.258   0.320  S23  H2C  20  
H2C  H1   H1   H  0  1  N  N  N  -8.394   7.357  -10.082   0.337   1.250   2.033  H1   H2C  21  
H2C  H2   H2   H  0  1  N  N  N  -6.929   7.091   -9.077   1.831   2.217   2.080  H2   H2C  22  
H2C  H3   H3   H  0  1  N  N  N  -4.781  10.342   -8.480  -2.444   2.114  -0.336  H3   H2C  23  
H2C  H4   H4   H  0  1  N  N  N  -2.914  10.584   -6.881  -4.370   1.384   1.012  H4   H2C  24  
H2C  H5   H5   H  0  1  N  N  N  -2.889   6.520  -14.150   2.341  -3.498  -1.761  H5   H2C  25  
H2C  H6   H6   H  0  1  N  N  N  -3.282   8.825  -12.952   0.798  -1.651  -2.510  H6   H2C  26  
H2C  H7   H7   H  0  1  N  N  N  -0.129  10.552  -10.127  -3.549  -2.676  -0.018  H7   H2C  27  
H2C  H8   H8   H  0  1  N  N  N  -4.183  10.232  -12.213  -0.590  -0.115  -2.589  H8   H2C  28  
H2C  H9   H9   H  0  1  N  N  N  -5.318  10.995  -11.048  -0.928   1.577  -2.153  H9   H2C  29  
H2C  H10  H10  H  0  1  N  N  N  -1.995  10.317  -11.726  -1.625  -1.943  -1.368  H10  H2C  30  
#   #
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
H2C  C24  S23  SING  Y  N   1  
H2C  C24  C25  DOUB  Y  N   2  
H2C  S23  C11  SING  Y  N   3  
H2C  C25  C10  SING  Y  N   4  
H2C  C10  C11  DOUB  Y  N   5  
H2C  C10  N9   SING  N  N   6  
H2C  C11  C12  SING  N  N   7  
H2C  O15  S14  DOUB  N  N   8  
H2C  C1   N9   SING  N  N   9  
H2C  C1   C2   SING  N  N  10  
H2C  N9   S14  SING  N  N  11  
H2C  O17  C12  DOUB  N  N  12  
H2C  C12  C13  SING  N  N  13  
H2C  C7   C2   DOUB  Y  N  14  
H2C  C7   C6   SING  Y  N  15  
H2C  S14  C13  SING  N  N  16  
H2C  S14  O16  DOUB  N  N  17  
H2C  C2   C3   SING  Y  N  18  
H2C  C6   C5   DOUB  Y  N  19  
H2C  C3   C4   DOUB  Y  N  20  
H2C  C5   C4   SING  Y  N  21  
H2C  C5   F8   SING  N  N  22  
H2C  C13  H1   SING  N  N  23  
H2C  C13  H2   SING  N  N  24  
H2C  C3   H3   SING  N  N  25  
H2C  C4   H4   SING  N  N  26  
H2C  C24  H5   SING  N  N  27  
H2C  C25  H6   SING  N  N  28  
H2C  C6   H7   SING  N  N  29  
H2C  C1   H8   SING  N  N  30  
H2C  C1   H9   SING  N  N  31  
H2C  C7   H10  SING  N  N  32  
#   #
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
H2C  InChI             InChI                 1.03   "InChI=1S/C13H10FNO3S2/c14-10-3-1-9(2-4-10)7-15-11-5-6-19-13(11)12(16)8-20(15,17)18/h1-6H,7-8H2"  
H2C  InChIKey          InChI                 1.03   CZWDYEYEBHIIQS-UHFFFAOYSA-N  
H2C  SMILES_CANONICAL  CACTVS                3.385  "Fc1ccc(CN2c3ccsc3C(=O)C[S]2(=O)=O)cc1"  
H2C  SMILES            CACTVS                3.385  "Fc1ccc(CN2c3ccsc3C(=O)C[S]2(=O)=O)cc1"  
H2C  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1CN2c3ccsc3C(=O)CS2(=O)=O)F"  
H2C  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1CN2c3ccsc3C(=O)CS2(=O)=O)F"  
#
_pdbx_chem_comp_identifier.comp_id          H2C
_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-[(4-fluorophenyl)methyl]-2,2-bis(oxidanylidene)thieno[3,2-c][1,2]thiazin-4-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
H2C  "Create component"  2020-10-26  PDBJ  
H2C  "Initial release"   2021-02-10  RCSB  
##
