data_6DL
#

_chem_comp.id                                   6DL
_chem_comp.name                                 "5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H9 Br F N3 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-03-30
_chem_comp.pdbx_modified_date                   2017-12-01
_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                       366.142
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6DL
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  Y
_chem_comp.pdbx_model_coordinates_db_code       5J2X
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
6DL  C1   C1   C   0  1  Y  N  N   1.578  12.232  27.399  ?  ?  ?  C1   6DL   1  
6DL  C2   C2   C   0  1  Y  N  N   2.814  11.695  27.060  ?  ?  ?  C2   6DL   2  
6DL  C3   C3   C   0  1  Y  N  N   2.858  10.843  25.965  ?  ?  ?  C3   6DL   3  
6DL  C9   C4   C   0  1  N  N  N   1.768   9.609  24.087  ?  ?  ?  C9   6DL   4  
6DL  C12  C5   C   0  1  N  N  N   1.538   7.800  22.825  ?  ?  ?  C12  6DL   5  
6DL  C14  C6   C   0  1  Y  N  N   0.219   7.762  24.881  ?  ?  ?  C14  6DL   6  
6DL  C15  C7   C   0  1  Y  N  N  -1.094   7.481  24.462  ?  ?  ?  C15  6DL   7  
6DL  C16  C8   C   0  1  Y  N  N  -2.002   6.860  25.310  ?  ?  ?  C16  6DL   8  
6DL  C19  C9   C   0  1  Y  N  N   0.630   7.362  26.153  ?  ?  ?  C19  6DL   9  
6DL  C4   C10  C   0  1  Y  N  N   1.702  10.561  25.207  ?  ?  ?  C4   6DL  10  
6DL  C5   C11  C   0  1  Y  N  N   0.466  11.072  25.606  ?  ?  ?  C5   6DL  11  
6DL  C6   C12  C   0  1  Y  N  N   0.438  11.934  26.677  ?  ?  ?  C6   6DL  12  
6DL  O7   O1   O   0  1  N  N  N   1.432  13.036  28.472  ?  ?  ?  O7   6DL  13  
6DL  O8   O2   O   0  1  N  N  N   4.050  10.341  25.580  ?  ?  ?  O8   6DL  14  
6DL  N10  N1   N   0  1  N  N  N   2.531   9.789  23.047  ?  ?  ?  N10  6DL  15  
6DL  N11  N2   N   0  1  N  N  N   2.382   8.661  22.235  ?  ?  ?  N11  6DL  16  
6DL  N13  N3   N   0  1  N  N  N   1.142   8.360  23.988  ?  ?  ?  N13  6DL  17  
6DL  C17  C13  C   0  1  Y  N  N  -1.575   6.499  26.582  ?  ?  ?  C17  6DL  18  
6DL  C18  C14  C   0  1  Y  N  N  -0.273   6.750  27.011  ?  ?  ?  C18  6DL  19  
6DL  O20  O3   O   0  1  N  N  N   1.207   6.704  22.398  ?  ?  ?  O20  6DL  20  
6DL  F21  F1   F   0  1  N  N  N  -1.505   7.825  23.229  ?  ?  ?  F21  6DL  21  
6DL  BR   BR1  BR  0  0  N  N  N  -1.153  12.835  27.094  ?  ?  ?  BR   6DL  22  
6DL  H1   H1   H   0  1  N  N  N   3.704  11.931  27.625  ?  ?  ?  H1   6DL  23  
6DL  H2   H2   H   0  1  N  N  N  -3.014   6.663  24.989  ?  ?  ?  H2   6DL  24  
6DL  H3   H3   H   0  1  N  N  N   1.649   7.528  26.469  ?  ?  ?  H3   6DL  25  
6DL  H4   H4   H   0  1  N  N  N  -0.442  10.798  25.089  ?  ?  ?  H4   6DL  26  
6DL  H5   H5   H   0  1  N  N  N   2.277  13.169  28.886  ?  ?  ?  H5   6DL  27  
6DL  H6   H6   H   0  1  N  N  N   4.723  10.620  26.190  ?  ?  ?  H6   6DL  28  
6DL  H7   H7   H   0  1  N  N  N   2.833   8.518  21.354  ?  ?  ?  H7   6DL  29  
6DL  H8   H8   H   0  1  N  N  N  -2.268   6.013  27.253  ?  ?  ?  H8   6DL  30  
6DL  H9   H9   H   0  1  N  N  N   0.032   6.469  28.008  ?  ?  ?  H9   6DL  31  
#   #
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
6DL  N11  C12  SING  N  N   1  
6DL  N11  N10  SING  N  N   2  
6DL  O20  C12  DOUB  N  N   3  
6DL  C12  N13  SING  N  N   4  
6DL  N10  C9   DOUB  N  N   5  
6DL  F21  C15  SING  N  N   6  
6DL  N13  C9   SING  N  N   7  
6DL  N13  C14  SING  N  N   8  
6DL  C9   C4   SING  N  N   9  
6DL  C15  C14  DOUB  Y  N  10  
6DL  C15  C16  SING  Y  N  11  
6DL  C14  C19  SING  Y  N  12  
6DL  C4   C5   DOUB  Y  N  13  
6DL  C4   C3   SING  Y  N  14  
6DL  C16  C17  DOUB  Y  N  15  
6DL  O8   C3   SING  N  N  16  
6DL  C5   C6   SING  Y  N  17  
6DL  C3   C2   DOUB  Y  N  18  
6DL  C19  C18  DOUB  Y  N  19  
6DL  C17  C18  SING  Y  N  20  
6DL  C6   BR   SING  N  N  21  
6DL  C6   C1   DOUB  Y  N  22  
6DL  C2   C1   SING  Y  N  23  
6DL  C1   O7   SING  N  N  24  
6DL  C2   H1   SING  N  N  25  
6DL  C16  H2   SING  N  N  26  
6DL  C19  H3   SING  N  N  27  
6DL  C5   H4   SING  N  N  28  
6DL  O7   H5   SING  N  N  29  
6DL  O8   H6   SING  N  N  30  
6DL  N11  H7   SING  N  N  31  
6DL  C17  H8   SING  N  N  32  
6DL  C18  H9   SING  N  N  33  
#   #
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
6DL  InChI             InChI                 1.03   "InChI=1S/C14H9BrFN3O3/c15-8-5-7(11(20)6-12(8)21)13-17-18-14(22)19(13)10-4-2-1-3-9(10)16/h1-6,20-21H,(H,18,22)"  
6DL  InChIKey          InChI                 1.03   WTHWBOWCSOCLLT-UHFFFAOYSA-N  
6DL  SMILES_CANONICAL  CACTVS                3.385  "Oc1cc(O)c(cc1Br)C2=NNC(=O)N2c3ccccc3F"  
6DL  SMILES            CACTVS                3.385  "Oc1cc(O)c(cc1Br)C2=NNC(=O)N2c3ccccc3F"  
6DL  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.5  "c1ccc(c(c1)N2C(=NNC2=O)c3cc(c(cc3O)O)Br)F"  
6DL  SMILES            "OpenEye OEToolkits"  2.0.5  "c1ccc(c(c1)N2C(=NNC2=O)c3cc(c(cc3O)O)Br)F"  
#
_pdbx_chem_comp_identifier.comp_id          6DL
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.5
_pdbx_chem_comp_identifier.identifier       "3-[5-bromanyl-2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazol-5-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
6DL  "Create component"  2016-03-30  EBI   
6DL  "Initial release"   2017-12-06  RCSB  
##
