data_DSV # _chem_comp.id DSV _chem_comp.name "N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 363.451 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DSV _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 2K2G _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 DSV C1 C1 C 0 1 Y N N 69.323 23.264 16.734 0.480 1.338 -0.119 C1 DSV 1 DSV C2 C2 C 0 1 Y N N 68.419 22.246 16.355 -0.146 0.452 -0.964 C2 DSV 2 DSV C3 C3 C 0 1 Y N N 67.116 22.621 15.956 -1.490 0.112 -0.767 C3 DSV 3 DSV C4 C4 C 0 1 Y N N 66.720 23.959 15.897 -2.193 0.675 0.289 C4 DSV 4 DSV C5 C5 C 0 1 Y N N 67.600 24.965 16.332 -1.537 1.580 1.146 C5 DSV 5 DSV C6 C6 C 0 1 Y N N 68.884 24.607 16.817 -0.218 1.903 0.937 C6 DSV 6 DSV S10 S10 S 0 1 Y N N 65.806 21.525 15.481 -2.517 -0.978 -1.685 S10 DSV 7 DSV C11 C11 C 0 1 Y N N 64.735 22.887 15.096 -3.908 -0.686 -0.653 C11 DSV 8 DSV C12 C12 C 0 1 Y N N 65.348 24.115 15.348 -3.591 0.213 0.355 C12 DSV 9 DSV CY1 CY1 C 0 1 Y N N 63.418 22.799 14.593 -5.202 -1.218 -0.726 CY1 DSV 10 DSV CZ1 CZ1 C 0 1 Y N N 62.707 23.996 14.338 -6.157 -0.854 0.194 CZ1 DSV 11 DSV CZ2 CZ2 C 0 1 Y N N 63.373 25.240 14.468 -5.845 0.044 1.203 CZ2 DSV 12 DSV CY2 CY2 C 0 1 Y N N 64.654 25.306 15.074 -4.581 0.576 1.289 CY2 DSV 13 DSV S21 S21 S 0 1 N N N 71.006 22.859 17.096 2.173 1.751 -0.375 S21 DSV 14 DSV O22 O22 O 0 1 N N N 71.288 21.526 16.656 2.444 1.503 -1.748 O22 DSV 15 DSV O23 O23 O 0 1 N N N 71.302 23.241 18.445 2.375 3.015 0.241 O23 DSV 16 DSV N24 N24 N 0 1 N N N 72.002 23.879 16.098 3.079 0.662 0.484 N24 DSV 17 DSV C10 C10 C 0 1 N N S 73.269 24.362 16.633 3.062 -0.756 0.117 C10 DSV 18 DSV CBC CBC C 0 1 N N N 74.309 23.223 16.693 4.447 -1.361 0.355 CBC DSV 19 DSV CC1 CC1 C 0 1 N N N 75.563 23.611 17.484 4.429 -2.842 -0.029 CC1 DSV 20 DSV CC2 CC2 C 0 1 N N N 74.710 22.750 15.282 5.479 -0.625 -0.501 CC2 DSV 21 DSV C37 C37 C 0 1 N N N 73.787 25.547 15.793 2.045 -1.481 0.960 C37 DSV 22 DSV O39 O39 O 0 1 N N N 74.900 25.634 15.370 1.400 -0.876 1.783 O39 DSV 23 DSV O40 O40 O 0 1 N N N 72.826 26.480 15.594 1.855 -2.800 0.796 O40 DSV 24 DSV H2 H2 H 0 1 N N N 68.716 21.208 16.370 0.403 0.015 -1.786 H2 DSV 25 DSV H5 H5 H 0 1 N N N 67.301 26.002 16.297 -2.074 2.024 1.971 H5 DSV 26 DSV H6 H6 H 0 1 N N N 69.527 25.359 17.250 0.278 2.595 1.602 H6 DSV 27 DSV HY1 HY1 H 0 1 N N N 62.963 21.838 14.407 -5.451 -1.918 -1.510 HY1 DSV 28 DSV HZ1 HZ1 H 0 1 N N N 61.667 23.962 14.047 -7.153 -1.268 0.130 HZ1 DSV 29 DSV HZ2 HZ2 H 0 1 N N N 62.903 26.142 14.104 -6.598 0.328 1.923 HZ2 DSV 30 DSV HY2 HY2 H 0 1 N N N 65.091 26.262 15.322 -4.345 1.275 2.078 HY2 DSV 31 DSV HN24 HN24 H 0 0 N N N 72.223 23.347 15.281 3.620 0.963 1.230 HN24 DSV 32 DSV HC1 HC1 H 0 1 N N N 76.417 23.704 16.797 3.694 -3.367 0.581 HC1 DSV 33 DSV HC1A HC1A H 0 0 N N N 75.394 24.573 17.990 4.165 -2.941 -1.082 HC1A DSV 34 DSV HC1B HC1B H 0 0 N N N 75.779 22.835 18.233 5.416 -3.273 0.141 HC1B DSV 35 DSV HBC HBC H 0 1 N N N 73.819 22.394 17.224 4.710 -1.262 1.408 HBC DSV 36 DSV HC2 HC2 H 0 1 N N N 74.806 23.620 14.616 5.492 0.430 -0.228 HC2 DSV 37 DSV HC2A HC2A H 0 0 N N N 73.938 22.072 14.890 6.466 -1.056 -0.331 HC2A DSV 38 DSV HC2B HC2B H 0 0 N N N 75.673 22.220 15.333 5.215 -0.724 -1.554 HC2B DSV 39 DSV H10 H10 H 0 1 N N N 73.104 24.716 17.661 2.798 -0.855 -0.936 H10 DSV 40 DSV HO40 HO40 H 0 0 N N N 73.179 27.194 15.076 1.192 -3.221 1.360 HO40 DSV 41 # 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 DSV C2 C1 DOUB Y N 1 DSV C1 C6 SING Y N 2 DSV C1 S21 SING N N 3 DSV C3 C2 SING Y N 4 DSV C2 H2 SING N N 5 DSV S10 C3 SING Y N 6 DSV C4 C3 DOUB Y N 7 DSV C12 C4 SING Y N 8 DSV C4 C5 SING Y N 9 DSV H5 C5 SING N N 10 DSV C5 C6 DOUB Y N 11 DSV C6 H6 SING N N 12 DSV C11 S10 SING Y N 13 DSV CY1 C11 DOUB Y N 14 DSV C11 C12 SING Y N 15 DSV CY2 C12 DOUB Y N 16 DSV CZ1 CY1 SING Y N 17 DSV HY1 CY1 SING N N 18 DSV HZ1 CZ1 SING N N 19 DSV CZ1 CZ2 DOUB Y N 20 DSV HZ2 CZ2 SING N N 21 DSV CZ2 CY2 SING Y N 22 DSV CY2 HY2 SING N N 23 DSV N24 S21 SING N N 24 DSV O22 S21 DOUB N N 25 DSV S21 O23 DOUB N N 26 DSV HN24 N24 SING N N 27 DSV N24 C10 SING N N 28 DSV C37 C10 SING N N 29 DSV C10 CBC SING N N 30 DSV C10 H10 SING N N 31 DSV CC2 CBC SING N N 32 DSV CBC HBC SING N N 33 DSV CBC CC1 SING N N 34 DSV HC1 CC1 SING N N 35 DSV CC1 HC1A SING N N 36 DSV CC1 HC1B SING N N 37 DSV HC2 CC2 SING N N 38 DSV HC2B CC2 SING N N 39 DSV HC2A CC2 SING N N 40 DSV O39 C37 DOUB N N 41 DSV O40 C37 SING N N 42 DSV O40 HO40 SING N N 43 # 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 DSV SMILES ACDLabs 10.04 "O=C(O)C(NS(=O)(=O)c2ccc1c3ccccc3sc1c2)C(C)C" DSV SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@H](N[S](=O)(=O)c1ccc2c(sc3ccccc23)c1)C(O)=O" DSV SMILES CACTVS 3.341 "CC(C)[CH](N[S](=O)(=O)c1ccc2c(sc3ccccc23)c1)C(O)=O" DSV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](C(=O)O)NS(=O)(=O)c1ccc2c3ccccc3sc2c1" DSV SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(=O)O)NS(=O)(=O)c1ccc2c3ccccc3sc2c1" DSV InChI InChI 1.03 "InChI=1S/C17H17NO4S2/c1-10(2)16(17(19)20)18-24(21,22)11-7-8-13-12-5-3-4-6-14(12)23-15(13)9-11/h3-10,16,18H,1-2H3,(H,19,20)/t16-/m0/s1" DSV InChIKey InChI 1.03 RZWYSEXQXOXWKA-INIZCTEOSA-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 DSV "SYSTEMATIC NAME" ACDLabs 10.04 "N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine" DSV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(dibenzothiophen-3-ylsulfonylamino)-3-methyl-butanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DSV "Create component" 2008-04-08 RCSB DSV "Modify aromatic_flag" 2011-06-04 RCSB DSV "Modify descriptor" 2011-06-04 RCSB #