data_7GF
# 
_chem_comp.id                                    7GF 
_chem_comp.name                                  "methyl (2Z)-3-azanyl-2-[3-(4-bromophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]propanoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H13 Br N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-20 
_chem_comp.pdbx_modified_date                    2017-02-24 
_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                        357.223 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7GF 
_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        5H2Z 
_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 
7GF C2  C1  C  0 1 N N N -11.305 32.941 -3.635 -0.689 -1.451 -0.396 C2   7GF 1  
7GF N3  N1  N  0 1 N N N -10.763 33.946 -3.256 -0.127 -1.843 0.903  N3   7GF 2  
7GF C4  C2  C  0 1 N N N -12.789 32.198 -5.202 -3.185 -1.638 -0.107 C4   7GF 3  
7GF C1  C3  C  0 1 N N N -11.922 31.905 -4.071 -2.045 -0.826 -0.189 C1   7GF 4  
7GF O5  O1  O  0 1 N N N -13.337 31.271 -5.783 -4.281 -1.133 0.060  O5   7GF 5  
7GF O6  O2  O  0 1 N N N -12.770 33.462 -5.688 -3.069 -2.979 -0.214 O6   7GF 6  
7GF C7  C4  C  0 1 N N N -13.721 33.682 -6.792 -4.272 -3.744 -0.121 C7   7GF 7  
7GF C8  C5  C  0 1 N N N -11.929 30.718 -3.498 -2.163 0.530  -0.081 C8   7GF 8  
7GF N9  N2  N  0 1 N N N -11.165 30.334 -2.464 -1.134 1.428  0.010  N9   7GF 9  
7GF C10 C6  C  0 1 N N N -11.352 29.059 -2.032 -1.384 2.722  0.111  C10  7GF 10 
7GF C11 C7  C  0 1 N N N -12.526 28.297 -2.719 -2.854 3.071  0.112  C11  7GF 11 
7GF S12 S1  S  0 1 N N N -12.876 29.331 -4.038 -3.677 1.451  -0.042 S12  7GF 12 
7GF C13 C8  C  0 1 Y N N -10.086 31.021 -1.823 0.191  0.972  -0.002 C13  7GF 13 
7GF C14 C9  C  0 1 Y N N -8.880  31.234 -2.524 0.936  1.032  -1.172 C14  7GF 14 
7GF C15 C10 C  0 1 Y N N -7.775  31.843 -1.861 2.242  0.583  -1.181 C15  7GF 15 
7GF C16 C11 C  0 1 Y N N -7.958  32.132 -0.586 2.808  0.074  -0.025 C16  7GF 16 
7GF C17 C12 C  0 1 Y N N -9.031  31.938 0.208  2.068  0.013  1.142  C17  7GF 17 
7GF C18 C13 C  0 1 Y N N -10.127 31.327 -0.458 0.763  0.466  1.158  C18  7GF 18 
7GF BR  BR1 BR 0 0 N N N -6.347  32.751 0.351  4.597  -0.540 -0.042 BR19 7GF 19 
7GF O20 O3  O  0 1 N N N -10.618 28.512 -1.110 -0.509 3.557  0.195  O20  7GF 20 
7GF H1  H1  H  0 1 N N N -13.651 34.725 -7.135 -4.037 -4.804 -0.222 H1   7GF 21 
7GF H2  H2  H  0 1 N N N -13.479 33.005 -7.625 -4.741 -3.567 0.847  H2   7GF 22 
7GF H3  H3  H  0 1 N N N -14.744 33.480 -6.441 -4.955 -3.446 -0.916 H3   7GF 23 
7GF H4  H4  H  0 1 N N N -13.390 28.198 -2.045 -3.132 3.559  1.046  H4   7GF 24 
7GF H5  H5  H  0 1 N N N -12.212 27.300 -3.062 -3.099 3.707  -0.739 H5   7GF 25 
7GF H6  H6  H  0 1 N N N -8.795  30.937 -3.559 0.495  1.428  -2.074 H6   7GF 26 
7GF H7  H7  H  0 1 N N N -6.846  32.055 -2.370 2.822  0.628  -2.091 H7   7GF 27 
7GF H8  H8  H  0 1 N N N -9.055  32.220 1.250  2.512  -0.385 2.042  H8   7GF 28 
7GF H9  H9  H  0 1 N N N -11.018 31.092 0.105  0.187  0.423  2.070  H9   7GF 29 
7GF H10 H10 H  0 1 N N N -11.451 32.610 -2.596 -0.027 -0.730 -0.876 H10  7GF 30 
7GF H11 H11 H  0 1 N N N -10.349 32.550 -4.014 -0.788 -2.332 -1.031 H11  7GF 31 
7GF H12 H12 H  0 1 N N N -10.001 33.708 -2.654 -0.754 -2.461 1.396  H12  7GF 32 
7GF H13 H13 H  0 1 N N N -10.418 34.456 -4.044 0.782  -2.265 0.791  H13  7GF 33 
# 
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 
7GF C7  O6  SING N N 1  
7GF O5  C4  DOUB N N 2  
7GF O6  C4  SING N N 3  
7GF C4  C1  SING N N 4  
7GF C1  C2  SING N N 5  
7GF C1  C8  DOUB N Z 6  
7GF S12 C8  SING N N 7  
7GF S12 C11 SING N N 8  
7GF C2  N3  SING N N 9  
7GF C8  N9  SING N N 10 
7GF C11 C10 SING N N 11 
7GF C14 C15 DOUB Y N 12 
7GF C14 C13 SING Y N 13 
7GF N9  C10 SING N N 14 
7GF N9  C13 SING N N 15 
7GF C10 O20 DOUB N N 16 
7GF C15 C16 SING Y N 17 
7GF C13 C18 DOUB Y N 18 
7GF C16 C17 DOUB Y N 19 
7GF C16 BR  SING N N 20 
7GF C18 C17 SING Y N 21 
7GF C7  H1  SING N N 22 
7GF C7  H2  SING N N 23 
7GF C7  H3  SING N N 24 
7GF C11 H4  SING N N 25 
7GF C11 H5  SING N N 26 
7GF C14 H6  SING N N 27 
7GF C15 H7  SING N N 28 
7GF C17 H8  SING N N 29 
7GF C18 H9  SING N N 30 
7GF C2  H10 SING N N 31 
7GF C2  H11 SING N N 32 
7GF N3  H12 SING N N 33 
7GF N3  H13 SING N N 34 
# 
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 
7GF InChI            InChI                1.03  "InChI=1S/C13H13BrN2O3S/c1-19-13(18)10(6-15)12-16(11(17)7-20-12)9-4-2-8(14)3-5-9/h2-5H,6-7,15H2,1H3/b12-10-" 
7GF InChIKey         InChI                1.03  UEDYOLMWFOHHRV-BENRWUELSA-N                                                                                  
7GF SMILES_CANONICAL CACTVS               3.385 "COC(=O)C(/CN)=C/1SCC(=O)N/1c2ccc(Br)cc2"                                                                    
7GF SMILES           CACTVS               3.385 "COC(=O)C(CN)=C1SCC(=O)N1c2ccc(Br)cc2"                                                                       
7GF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)/C(=C\1/N(C(=O)CS1)c2ccc(cc2)Br)/CN"                                                                 
7GF SMILES           "OpenEye OEToolkits" 2.0.6 "COC(=O)C(=C1N(C(=O)CS1)c2ccc(cc2)Br)CN"                                                                     
# 
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 
7GF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl (2~{Z})-3-azanyl-2-[3-(4-bromophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]propanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7GF "Create component" 2016-10-20 PDBJ 
7GF "Initial release"  2017-03-01 RCSB 
# 
