data_8MT
# 
_chem_comp.id                                    8MT 
_chem_comp.name                                  "4,5-bis(bromanyl)thiophene-2-carbohydrazide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H4 Br2 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                     2017-02-13 
_chem_comp.pdbx_modified_date                    2018-02-23 
_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                        299.971 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8MT 
_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        5N4X 
_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 
8MT C2  C1  C  0 1 Y N N 140.554 -1.795 3.031  0.939  -1.165 0.009  C2  8MT 1  
8MT C1  C2  C  0 1 Y N N 139.666 -1.825 2.014  1.895  -0.188 0.009  C1  8MT 2  
8MT N1  N1  N  0 1 N N N 137.681 -2.101 0.772  4.188  0.634  0.011  N1  8MT 3  
8MT C4  C3  C  0 1 Y N N 141.936 -1.246 1.254  -0.438 0.665  0.003  C4  8MT 4  
8MT C3  C4  C  0 1 Y N N 141.821 -1.477 2.592  -0.344 -0.671 0.003  C3  8MT 5  
8MT BR1 BR1 BR 0 0 N N N 143.427 -0.797 0.205  -2.067 1.626  -0.004 BR1 8MT 6  
8MT BR  BR2 BR 0 0 N N N 143.223 -1.450 3.830  -1.865 -1.796 -0.002 BR  8MT 7  
8MT S   S1  S  0 1 Y N N 140.400 -1.444 0.495  1.109  1.385  0.008  S   8MT 8  
8MT C   C5  C  0 1 N N N 138.236 -2.152 1.977  3.342  -0.415 0.011  C   8MT 9  
8MT O   O1  O  0 1 N N N 137.643 -2.466 3.011  3.780  -1.551 0.012  O   8MT 10 
8MT N   N2  N  0 1 N N N 136.333 -2.452 0.553  5.538  0.422  0.013  N   8MT 11 
8MT H1  H1  H  0 1 N N N 140.302 -1.996 4.062  1.169  -2.220 0.009  H1  8MT 12 
8MT H2  H2  H  0 1 N N N 138.236 -1.804 -0.005 3.839  1.539  0.010  H2  8MT 13 
8MT H3  H3  H  0 1 N N N 136.114 -2.345 -0.417 5.814  -0.154 -0.768 H3  8MT 14 
8MT H4  H4  H  0 1 N N N 136.188 -3.403 0.825  6.041  1.297  0.013  H4  8MT 15 
# 
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 
8MT BR1 C4 SING N N 1  
8MT S   C4 SING Y N 2  
8MT S   C1 SING Y N 3  
8MT N   N1 SING N N 4  
8MT N1  C  SING N N 5  
8MT C4  C3 DOUB Y N 6  
8MT C   C1 SING N N 7  
8MT C   O  DOUB N N 8  
8MT C1  C2 DOUB Y N 9  
8MT C3  C2 SING Y N 10 
8MT C3  BR SING N N 11 
8MT C2  H1 SING N N 12 
8MT N1  H2 SING N N 13 
8MT N   H3 SING N N 14 
8MT N   H4 SING N N 15 
# 
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 
8MT InChI            InChI                1.03  "InChI=1S/C5H4Br2N2OS/c6-2-1-3(5(10)9-8)11-4(2)7/h1H,8H2,(H,9,10)" 
8MT InChIKey         InChI                1.03  XYZOOBRFZARVRB-UHFFFAOYSA-N                                        
8MT SMILES_CANONICAL CACTVS               3.385 "NNC(=O)c1sc(Br)c(Br)c1"                                           
8MT SMILES           CACTVS               3.385 "NNC(=O)c1sc(Br)c(Br)c1"                                           
8MT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(c(sc1C(=O)NN)Br)Br"                                           
8MT SMILES           "OpenEye OEToolkits" 2.0.6 "c1c(c(sc1C(=O)NN)Br)Br"                                           
# 
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 
8MT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4,5-bis(bromanyl)thiophene-2-carbohydrazide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8MT "Create component" 2017-02-13 EBI  
8MT "Initial release"  2018-02-28 RCSB 
#