data_46V # _chem_comp.id 46V _chem_comp.name "1-(4-bromo-2-chlorophenyl)-3-methylthiourea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 Br Cl N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-11 _chem_comp.pdbx_modified_date 2016-02-26 _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 279.585 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 46V _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 4Y4U _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 46V C4 C1 C 0 1 Y N N 20.237 -0.358 54.758 0.973 1.194 0.559 C4 46V 1 46V C5 C2 C 0 1 Y N N 20.543 -1.393 55.610 1.825 0.186 0.144 C5 46V 2 46V C6 C3 C 0 1 Y N N 21.717 -1.411 56.338 1.329 -1.079 -0.117 C6 46V 3 46V N1 N1 N 0 1 N N N 23.224 1.807 55.272 -2.243 -0.590 0.616 N1 46V 4 46V C7 C4 C 0 1 Y N N 22.592 -0.349 56.198 -0.020 -1.339 0.037 C7 46V 5 46V CL CL1 CL 0 0 N N N 24.067 -0.361 57.113 -0.642 -2.927 -0.291 CL 46V 6 46V BR BR1 BR 0 0 N N N 19.322 -2.841 55.783 3.671 0.538 -0.067 BR 46V 7 46V C3 C5 C 0 1 Y N N 21.122 0.697 54.629 -0.375 0.938 0.720 C3 46V 8 46V C2 C6 C 0 1 Y N N 22.312 0.721 55.351 -0.877 -0.329 0.454 C2 46V 9 46V C1 C7 C 0 1 N N N 23.469 2.979 55.910 -3.157 0.288 0.158 C1 46V 10 46V S S1 S 0 1 N N N 24.743 3.883 55.293 -2.654 1.653 -0.745 S 46V 11 46V N N2 N 0 1 N N N 22.758 3.400 56.955 -4.466 0.093 0.410 N 46V 12 46V C C8 C 0 1 N N N 21.657 2.678 57.561 -5.459 1.048 -0.088 C 46V 13 46V H1 H1 H 0 1 N N N 19.315 -0.369 54.195 1.362 2.180 0.762 H1 46V 14 46V H2 H2 H 0 1 N N N 21.946 -2.233 57.000 1.996 -1.864 -0.441 H2 46V 15 46V H3 H3 H 0 1 N N N 23.877 1.667 54.528 -2.532 -1.404 1.059 H3 46V 16 46V H4 H4 H 0 1 N N N 20.887 1.512 53.960 -1.040 1.726 1.045 H4 46V 17 46V H5 H5 H 0 1 N N N 23.003 4.284 57.353 -4.751 -0.681 0.922 H5 46V 18 46V H6 H6 H 0 1 N N N 21.256 3.260 58.404 -5.255 2.034 0.329 H6 46V 19 46V H7 H7 H 0 1 N N N 20.865 2.522 56.814 -5.405 1.094 -1.175 H7 46V 20 46V H8 H8 H 0 1 N N N 22.014 1.703 57.925 -6.456 0.725 0.213 H8 46V 21 # 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 46V C3 C4 DOUB Y N 1 46V C3 C2 SING Y N 2 46V C4 C5 SING Y N 3 46V N1 C2 SING N N 4 46V N1 C1 SING N N 5 46V S C1 DOUB N N 6 46V C2 C7 DOUB Y N 7 46V C5 BR SING N N 8 46V C5 C6 DOUB Y N 9 46V C1 N SING N N 10 46V C7 C6 SING Y N 11 46V C7 CL SING N N 12 46V N C SING N N 13 46V C4 H1 SING N N 14 46V C6 H2 SING N N 15 46V N1 H3 SING N N 16 46V C3 H4 SING N N 17 46V N H5 SING N N 18 46V C H6 SING N N 19 46V C H7 SING N N 20 46V C H8 SING N N 21 # 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 46V SMILES ACDLabs 12.01 "Brc1cc(Cl)c(NC(=S)NC)cc1" 46V InChI InChI 1.03 "InChI=1S/C8H8BrClN2S/c1-11-8(13)12-7-3-2-5(9)4-6(7)10/h2-4H,1H3,(H2,11,12,13)" 46V InChIKey InChI 1.03 LXSVLJOSFCRPPA-UHFFFAOYSA-N 46V SMILES_CANONICAL CACTVS 3.385 "CNC(=S)Nc1ccc(Br)cc1Cl" 46V SMILES CACTVS 3.385 "CNC(=S)Nc1ccc(Br)cc1Cl" 46V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CNC(=S)Nc1ccc(cc1Cl)Br" 46V SMILES "OpenEye OEToolkits" 1.9.2 "CNC(=S)Nc1ccc(cc1Cl)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 46V "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-bromo-2-chlorophenyl)-3-methylthiourea" 46V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-(4-bromanyl-2-chloranyl-phenyl)-3-methyl-thiourea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 46V "Create component" 2015-02-11 EBI 46V "Initial release" 2016-03-02 RCSB #