data_O4E
#

_chem_comp.id                                   O4E
_chem_comp.name                                 "3-bromanyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H12 Br N O S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-30
_chem_comp.pdbx_modified_date                   2020-11-13
_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                       274.177
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    O4E
_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       6XY5
_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
O4E  C11  C1   C   0  1  Y  N  N  19.862  19.864   1.333   1.370  -2.378   0.563  C11  O4E   1  
O4E  C12  C2   C   0  1  Y  N  N  18.540  19.833   0.922   0.130  -1.782   0.460  C12  O4E   2  
O4E  C14  C3   C   0  1  N  N  N  13.950  19.568   0.815  -2.094  -1.754  -1.099  C14  O4E   3  
O4E  C02  C4   C   0  1  N  N  N  15.104  18.531   3.483  -4.497  -0.032   0.412  C02  O4E   4  
O4E  C03  C5   C   0  1  N  N  N  15.824  18.529   2.125  -3.577   0.279  -0.771  C03  O4E   5  
O4E  C05  C6   C   0  1  N  N  N  16.188  20.726   0.926  -1.291   0.227   0.071  C05  O4E   6  
O4E  C06  C7   C   0  1  Y  N  N  17.636  20.773   1.401   0.035  -0.417   0.182  C06  O4E   7  
O4E  C07  C8   C   0  1  Y  N  N  18.051  21.755   2.285   1.197   0.336   0.011  C07  O4E   8  
O4E  C08  C9   C   0  1  Y  N  N  19.372  21.777   2.695   2.432  -0.272   0.117  C08  O4E   9  
O4E  C10  C10  C   0  1  Y  N  N  20.276  20.839   2.221   2.519  -1.626   0.392  C10  O4E  10  
O4E  N04  N1   N   0  1  N  N  N  15.327  19.605   1.282  -2.292  -0.398  -0.581  N04  O4E  11  
O4E  O13  O1   O   0  1  N  N  N  15.783  21.611   0.248  -1.479   1.321   0.567  O13  O4E  12  
O4E  S01  S1   S   0  1  N  N  N  15.575  19.955   4.537  -6.088   0.805   0.177  S01  O4E  13  
O4E  BR1  BR1  BR  0  0  N  N  N  19.971  23.132   3.940   4.008   0.747  -0.115  BR1  O4E  14  
O4E  H1   H1   H   0  1  N  N  N  20.564  19.132   0.963   1.444  -3.433   0.781  H1   O4E  15  
O4E  H2   H2   H   0  1  N  N  N  18.210  19.075   0.227  -0.766  -2.371   0.593  H2   O4E  16  
O4E  H3   H3   H   0  1  N  N  N  13.462  18.653   1.182  -2.291  -2.477  -0.308  H3   O4E  17  
O4E  H4   H4   H   0  1  N  N  N  13.410  20.448   1.194  -2.777  -1.929  -1.929  H4   O4E  18  
O4E  H5   H5   H   0  1  N  N  N  13.936  19.575  -0.285  -1.066  -1.864  -1.444  H5   O4E  19  
O4E  H6   H6   H   0  1  N  N  N  14.019  18.569   3.305  -4.658  -1.108   0.474  H6   O4E  20  
O4E  H7   H7   H   0  1  N  N  N  15.356  17.602   4.015  -4.034   0.319   1.334  H7   O4E  21  
O4E  H8   H8   H   0  1  N  N  N  15.648  17.566   1.624  -4.040  -0.073  -1.693  H8   O4E  22  
O4E  H9   H9   H   0  1  N  N  N  16.903  18.666   2.288  -3.416   1.355  -0.832  H9   O4E  23  
O4E  H10  H10  H   0  1  N  N  N  17.353  22.494   2.649   1.130   1.393  -0.204  H10  O4E  24  
O4E  H11  H11  H   0  1  N  N  N  21.305  20.870   2.546   3.487  -2.096   0.478  H11  O4E  25  
O4E  H12  H12  H   0  1  N  N  N  14.860  19.750   5.603  -6.783   0.449   1.272  H12  O4E  26  
#   #
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
O4E  O13  C05  DOUB  N  N   1  
O4E  C14  N04  SING  N  N   2  
O4E  C12  C11  DOUB  Y  N   3  
O4E  C12  C06  SING  Y  N   4  
O4E  C05  N04  SING  N  N   5  
O4E  C05  C06  SING  N  N   6  
O4E  N04  C03  SING  N  N   7  
O4E  C11  C10  SING  Y  N   8  
O4E  C06  C07  DOUB  Y  N   9  
O4E  C03  C02  SING  N  N  10  
O4E  C10  C08  DOUB  Y  N  11  
O4E  C07  C08  SING  Y  N  12  
O4E  C08  BR1  SING  N  N  13  
O4E  C02  S01  SING  N  N  14  
O4E  C11  H1   SING  N  N  15  
O4E  C12  H2   SING  N  N  16  
O4E  C14  H3   SING  N  N  17  
O4E  C14  H4   SING  N  N  18  
O4E  C14  H5   SING  N  N  19  
O4E  C02  H6   SING  N  N  20  
O4E  C02  H7   SING  N  N  21  
O4E  C03  H8   SING  N  N  22  
O4E  C03  H9   SING  N  N  23  
O4E  C07  H10  SING  N  N  24  
O4E  C10  H11  SING  N  N  25  
O4E  S01  H12  SING  N  N  26  
#   #
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
O4E  InChI             InChI                 1.03   "InChI=1S/C10H12BrNOS/c1-12(5-6-14)10(13)8-3-2-4-9(11)7-8/h2-4,7,14H,5-6H2,1H3"  
O4E  InChIKey          InChI                 1.03   FMAHQXRMOYCSAU-UHFFFAOYSA-N  
O4E  SMILES_CANONICAL  CACTVS                3.385  "CN(CCS)C(=O)c1cccc(Br)c1"  
O4E  SMILES            CACTVS                3.385  "CN(CCS)C(=O)c1cccc(Br)c1"  
O4E  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN(CCS)C(=O)c1cccc(c1)Br"  
O4E  SMILES            "OpenEye OEToolkits"  2.0.7  "CN(CCS)C(=O)c1cccc(c1)Br"  
#
_pdbx_chem_comp_identifier.comp_id          O4E
_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       "3-bromanyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
O4E  "Create component"  2020-01-30  PDBE  
O4E  "Initial release"   2020-11-18  RCSB  
##
