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 
# 
