data_FQV # _chem_comp.id FQV _chem_comp.name "4-[(but-2-yn-1-yl)selanyl]benzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N 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 2018-04-16 _chem_comp.pdbx_modified_date 2018-06-08 _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 288.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FQV _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 6D1L _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 FQV C2 C1 C 0 1 N N N 1.696 9.077 84.702 -5.534 0.981 -0.004 C2 FQV 1 FQV C3 C2 C 0 1 N N N 1.458 8.032 84.151 -4.360 1.001 -0.005 C3 FQV 2 FQV C8 C3 C 0 1 Y N N -2.962 4.206 85.255 1.777 -0.164 -1.196 C8 FQV 3 FQV C14 C4 C 0 1 Y N N -0.807 3.181 85.224 1.776 -0.140 1.198 C14 FQV 4 FQV C7 C5 C 0 1 Y N N -2.499 5.230 84.476 0.413 -0.386 -1.195 C7 FQV 5 FQV C15 C6 C 0 1 Y N N -0.339 4.211 84.443 0.412 -0.368 1.199 C15 FQV 6 FQV C9 C7 C 0 1 Y N N -2.128 3.159 85.626 2.459 -0.044 0.000 C9 FQV 7 FQV C6 C8 C 0 1 Y N N -1.190 5.232 84.067 -0.270 -0.488 0.003 C6 FQV 8 FQV C1 C9 C 0 1 N N N 1.985 10.332 85.267 -7.005 0.955 -0.004 C1 FQV 9 FQV C4 C10 C 0 1 N N N 1.193 6.749 83.463 -2.888 1.026 -0.005 C4 FQV 10 FQV N12 N1 N 0 1 N N N -2.228 0.466 85.930 4.437 1.870 -0.018 N12 FQV 11 FQV O11 O1 O 0 1 N N N -2.192 2.048 87.947 4.680 -0.232 1.253 O11 FQV 12 FQV O13 O2 O 0 1 N N N -4.215 1.948 86.520 4.682 -0.257 -1.246 O13 FQV 13 FQV S10 S1 S 0 1 N N N -2.776 1.869 86.626 4.200 0.231 -0.002 S10 FQV 14 FQV SE5 SE1 SE 0 0 N N N -0.630 6.682 82.941 -2.203 -0.810 0.005 SE5 FQV 15 FQV H1 H1 H 0 1 N N N -3.990 4.211 85.586 2.311 -0.089 -2.132 H1 FQV 16 FQV H2 H2 H 0 1 N N N -0.140 2.387 85.524 2.309 -0.047 2.133 H2 FQV 17 FQV H3 H3 H 0 1 N N N -3.160 6.033 84.185 -0.120 -0.480 -2.130 H3 FQV 18 FQV H4 H4 H 0 1 N N N 0.693 4.222 84.124 -0.122 -0.443 2.135 H4 FQV 19 FQV H5 H5 H 0 1 N N N 1.932 10.262 86.363 -7.360 0.440 0.889 H5 FQV 20 FQV H6 H6 H 0 1 N N N 2.997 10.644 84.968 -7.387 1.976 -0.009 H6 FQV 21 FQV H7 H7 H 0 1 N N N 1.253 11.072 84.911 -7.360 0.431 -0.891 H7 FQV 22 FQV H8 H8 H 0 1 N N N 1.411 5.914 84.146 -2.534 1.542 -0.898 H8 FQV 23 FQV H9 H9 H 0 1 N N N 1.833 6.671 82.572 -2.534 1.551 0.882 H9 FQV 24 FQV H10 H10 H 0 1 N N N -2.562 -0.318 86.453 5.226 2.250 0.399 H10 FQV 25 FQV H11 H11 H 0 1 N N N -2.564 0.407 84.990 3.787 2.450 -0.444 H11 FQV 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 FQV SE5 C4 SING N N 1 FQV SE5 C6 SING N N 2 FQV C4 C3 SING N N 3 FQV C6 C15 DOUB Y N 4 FQV C6 C7 SING Y N 5 FQV C3 C2 TRIP N N 6 FQV C15 C14 SING Y N 7 FQV C7 C8 DOUB Y N 8 FQV C2 C1 SING N N 9 FQV C14 C9 DOUB Y N 10 FQV C8 C9 SING Y N 11 FQV C9 S10 SING N N 12 FQV N12 S10 SING N N 13 FQV O13 S10 DOUB N N 14 FQV S10 O11 DOUB N N 15 FQV C8 H1 SING N N 16 FQV C14 H2 SING N N 17 FQV C7 H3 SING N N 18 FQV C15 H4 SING N N 19 FQV C1 H5 SING N N 20 FQV C1 H6 SING N N 21 FQV C1 H7 SING N N 22 FQV C4 H8 SING N N 23 FQV C4 H9 SING N N 24 FQV N12 H10 SING N N 25 FQV N12 H11 SING N N 26 # 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 FQV SMILES ACDLabs 12.01 "C(C)#CC[Se]c1ccc(cc1)S(N)(=O)=O" FQV InChI InChI 1.03 "InChI=1S/C10H11NO2SSe/c1-2-3-8-15-10-6-4-9(5-7-10)14(11,12)13/h4-7H,8H2,1H3,(H2,11,12,13)" FQV InChIKey InChI 1.03 SYXVSYLKIVCGJW-UHFFFAOYSA-N FQV SMILES_CANONICAL CACTVS 3.385 "CC#CC[Se]c1ccc(cc1)[S](N)(=O)=O" FQV SMILES CACTVS 3.385 "CC#CC[Se]c1ccc(cc1)[S](N)(=O)=O" FQV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC#CC[Se]c1ccc(cc1)S(=O)(=O)N" FQV SMILES "OpenEye OEToolkits" 2.0.6 "CC#CC[Se]c1ccc(cc1)S(=O)(=O)N" # 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 FQV "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(but-2-yn-1-yl)selanyl]benzene-1-sulfonamide" FQV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 4-but-2-ynylselanylbenzenesulfonamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FQV "Create component" 2018-04-16 RCSB FQV "Initial release" 2018-06-13 RCSB #