data_S0F # _chem_comp.id S0F _chem_comp.name "5-(4-bromobenzyl)-1,3-thiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 Br N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-06 _chem_comp.pdbx_modified_date 2014-04-11 _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 269.161 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S0F _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 3WK9 _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 S0F C13 C13 C 0 1 Y N N -16.468 -12.091 68.497 0.326 0.448 -1.408 C13 S0F 1 S0F C14 C14 C 0 1 Y N N -18.840 -11.821 68.741 0.464 1.489 0.744 C14 S0F 2 S0F C11 C11 C 0 1 Y N N -16.578 -13.453 68.663 1.587 -0.090 -1.229 C11 S0F 3 S0F C12 C12 C 0 1 Y N N -18.931 -13.171 68.902 1.724 0.951 0.924 C12 S0F 4 S0F C5 C5 C 0 1 Y N N -16.368 -7.850 68.939 -3.121 0.837 1.156 C5 S0F 5 S0F C8 C8 C 0 1 Y N N -17.595 -11.310 68.537 -0.235 1.237 -0.422 C8 S0F 6 S0F C9 C9 C 0 1 Y N N -17.828 -14.009 68.857 2.287 0.162 -0.063 C9 S0F 7 S0F C4 C4 C 0 1 Y N N -16.873 -9.060 69.313 -2.645 0.866 -0.089 C4 S0F 8 S0F C1 C1 C 0 1 Y N N -15.886 -7.817 71.065 -4.336 -0.863 0.376 C1 S0F 9 S0F C7 C7 C 0 1 N N N -17.529 -9.889 68.331 -1.609 1.824 -0.618 C7 S0F 10 S0F N2 N2 N 0 1 Y N N -15.808 -7.153 69.943 -4.026 -0.099 1.377 N2 S0F 11 S0F N6 N6 N 0 1 N N N -15.366 -7.220 72.156 -5.261 -1.894 0.420 N6 S0F 12 S0F S3 S3 S 0 1 Y N N -16.648 -9.384 70.995 -3.437 -0.411 -1.007 S3 S0F 13 S0F BR1 BR1 BR 0 0 N N N -18.078 -15.946 69.070 4.011 -0.575 0.183 BR1 S0F 14 S0F H1 H1 H 0 1 N N N -15.500 -11.640 68.336 -0.218 0.255 -2.321 H1 S0F 15 S0F H2 H2 H 0 1 N N N -19.714 -11.187 68.774 0.025 2.106 1.514 H2 S0F 16 S0F H3 H3 H 0 1 N N N -15.698 -14.079 68.642 2.025 -0.707 -2.000 H3 S0F 17 S0F H4 H4 H 0 1 N N N -19.904 -13.607 69.072 2.271 1.148 1.834 H4 S0F 18 S0F H5 H5 H 0 1 N N N -16.414 -7.483 67.924 -2.790 1.522 1.923 H5 S0F 19 S0F H6 H6 H 0 1 N N N -17.008 -9.728 67.376 -1.680 2.770 -0.081 H6 S0F 20 S0F H7 H7 H 0 1 N N N -18.565 -9.529 68.249 -1.783 1.996 -1.681 H7 S0F 21 S0F H8 H8 H 0 1 N N N -14.993 -6.328 71.902 -5.731 -2.089 1.245 H8 S0F 22 S0F H9 H9 H 0 1 N N N -16.083 -7.098 72.843 -5.438 -2.421 -0.375 H9 S0F 23 # 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 S0F C7 C8 SING N N 1 S0F C7 C4 SING N N 2 S0F C13 C8 DOUB Y N 3 S0F C13 C11 SING Y N 4 S0F C8 C14 SING Y N 5 S0F C11 C9 DOUB Y N 6 S0F C14 C12 DOUB Y N 7 S0F C9 C12 SING Y N 8 S0F C9 BR1 SING N N 9 S0F C5 C4 DOUB Y N 10 S0F C5 N2 SING Y N 11 S0F C4 S3 SING Y N 12 S0F N2 C1 DOUB Y N 13 S0F S3 C1 SING Y N 14 S0F C1 N6 SING N N 15 S0F C13 H1 SING N N 16 S0F C14 H2 SING N N 17 S0F C11 H3 SING N N 18 S0F C12 H4 SING N N 19 S0F C5 H5 SING N N 20 S0F C7 H6 SING N N 21 S0F C7 H7 SING N N 22 S0F N6 H8 SING N N 23 S0F N6 H9 SING N N 24 # 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 S0F SMILES ACDLabs 12.01 "Brc1ccc(cc1)Cc2sc(nc2)N" S0F InChI InChI 1.03 "InChI=1S/C10H9BrN2S/c11-8-3-1-7(2-4-8)5-9-6-13-10(12)14-9/h1-4,6H,5H2,(H2,12,13)" S0F InChIKey InChI 1.03 HGWLTZOMQZIUBW-UHFFFAOYSA-N S0F SMILES_CANONICAL CACTVS 3.385 "Nc1sc(Cc2ccc(Br)cc2)cn1" S0F SMILES CACTVS 3.385 "Nc1sc(Cc2ccc(Br)cc2)cn1" S0F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1Cc2cnc(s2)N)Br" S0F SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1Cc2cnc(s2)N)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 S0F "SYSTEMATIC NAME" ACDLabs 12.01 "5-(4-bromobenzyl)-1,3-thiazol-2-amine" S0F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[(4-bromophenyl)methyl]-1,3-thiazol-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S0F "Create component" 2013-11-06 PDBJ S0F "Initial release" 2014-04-16 RCSB #