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 #