data_FMH # _chem_comp.id FMH _chem_comp.name "4-[5-(chloromethyl)-1,3-selenazol-2-yl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 Cl N2 O2 S Se" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-20 _chem_comp.pdbx_modified_date 2019-07-12 _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 335.669 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FMH _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 6H3Q _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 FMH C8 C1 C 0 1 Y N N -3.910 2.299 15.536 2.550 1.035 -0.031 C8 FMH 1 FMH C5 C2 C 0 1 Y N N -5.479 4.389 14.603 1.395 -1.486 -0.160 C5 FMH 2 FMH C6 C3 C 0 1 Y N N -6.032 3.306 15.306 2.765 -1.356 -0.072 C6 FMH 3 FMH N1 N1 N 0 1 N N N -5.375 -0.524 16.070 5.483 0.064 1.713 N1 FMH 4 FMH C2 C4 C 0 1 Y N N -3.355 7.331 12.174 -2.945 -1.563 -0.427 C2 FMH 5 FMH C4 C5 C 0 1 Y N N -4.092 4.425 14.321 0.587 -0.344 -0.173 C4 FMH 6 FMH O1 O1 O 0 1 N N N -7.344 0.974 16.635 5.414 1.348 -0.393 O1 FMH 7 FMH S S1 S 0 1 N N N -5.884 0.903 16.711 5.093 0.056 0.104 S FMH 8 FMH O O2 O 0 1 N N N -5.392 1.025 18.077 5.638 -1.141 -0.435 O FMH 9 FMH C7 C6 C 0 1 Y N N -5.280 2.223 15.840 3.342 -0.100 -0.008 C7 FMH 10 FMH C9 C7 C 0 1 Y N N -3.342 3.337 14.791 1.178 0.922 -0.113 C9 FMH 11 FMH C3 C8 C 0 1 Y N N -3.453 5.568 13.541 -0.876 -0.474 -0.267 C3 FMH 12 FMH SE SE1 SE 0 0 Y N N -1.773 5.848 13.534 -2.276 0.933 -0.308 SE FMH 13 FMH N N2 N 0 1 Y N N -4.176 6.412 12.764 -1.622 -1.557 -0.347 N FMH 14 FMH C1 C9 C 0 1 Y N N -2.019 7.144 12.516 -3.698 -0.447 -0.438 C1 FMH 15 FMH C C10 C 0 1 N N N -0.782 7.932 12.065 -5.194 -0.290 -0.524 C FMH 16 FMH CL CL1 CL 0 0 N N N -0.610 8.005 10.252 -5.878 -0.133 1.136 CL FMH 17 FMH H1 H1 H 0 1 N N N -3.262 1.514 15.897 3.007 2.012 0.019 H1 FMH 18 FMH H2 H2 H 0 1 N N N -6.115 5.198 14.276 0.946 -2.467 -0.210 H2 FMH 19 FMH H3 H3 H 0 1 N N N -7.102 3.295 15.451 3.390 -2.237 -0.062 H3 FMH 20 FMH H4 H4 H 0 1 N N N -5.748 -1.282 16.605 4.784 -0.010 2.382 H4 FMH 21 FMH H5 H5 H 0 1 N N N -5.692 -0.596 15.124 6.410 0.142 1.987 H5 FMH 22 FMH H6 H6 H 0 1 N N N -3.703 8.114 11.517 -3.447 -2.517 -0.493 H6 FMH 23 FMH H7 H7 H 0 1 N N N -2.286 3.300 14.569 0.562 1.808 -0.131 H7 FMH 24 FMH H8 H8 H 0 1 N N N 0.113 7.449 12.483 -5.433 0.603 -1.102 H8 FMH 25 FMH H9 H9 H 0 1 N N N -0.860 8.959 12.452 -5.623 -1.164 -1.013 H9 FMH 26 # # 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 FMH CL C SING N N 1 FMH C C1 SING N N 2 FMH C2 C1 DOUB Y N 3 FMH C2 N SING Y N 4 FMH C1 SE SING Y N 5 FMH N C3 DOUB Y N 6 FMH SE C3 SING Y N 7 FMH C3 C4 SING N N 8 FMH C4 C5 DOUB Y N 9 FMH C4 C9 SING Y N 10 FMH C5 C6 SING Y N 11 FMH C9 C8 DOUB Y N 12 FMH C6 C7 DOUB Y N 13 FMH C8 C7 SING Y N 14 FMH C7 S SING N N 15 FMH N1 S SING N N 16 FMH O1 S DOUB N N 17 FMH S O DOUB N N 18 FMH C8 H1 SING N N 19 FMH C5 H2 SING N N 20 FMH C6 H3 SING N N 21 FMH N1 H4 SING N N 22 FMH N1 H5 SING N N 23 FMH C2 H6 SING N N 24 FMH C9 H7 SING N N 25 FMH C H8 SING N N 26 FMH C H9 SING N N 27 # # 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 FMH InChI InChI 1.03 "InChI=1S/C10H9ClN2O2SSe/c11-5-9-6-13-10(17-9)7-1-3-8(4-2-7)16(12,14)15/h1-4,6H,5H2,(H2,12,14,15)" FMH InChIKey InChI 1.03 UUSUUFIKTNRGKD-UHFFFAOYSA-N FMH SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)c2[se]c(CCl)cn2" FMH SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)c2[se]c(CCl)cn2" FMH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2ncc([se]2)CCl)S(=O)(=O)N" FMH SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2ncc([se]2)CCl)S(=O)(=O)N" # _pdbx_chem_comp_identifier.comp_id FMH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "4-[5-(chloromethyl)-1,3-selenazol-2-yl]benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FMH "Create component" 2018-07-20 RCSB FMH "Initial release" 2019-07-17 RCSB ##