data_6VY
# 
_chem_comp.id                                    6VY 
_chem_comp.name                                  "(1~{S})-2-oxidanylidene-1-phenyl-2-phenylazanyl-ethanesulfonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-07-07 
_chem_comp.pdbx_modified_date                    2016-10-07 
_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                        291.322 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6VY 
_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        5KQL 
_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 
6VY N01  N1  N 0 1 N N N 3.559  10.732 -1.092 1.564  -0.365 -0.875 N01  6VY 1  
6VY C02  C1  C 0 1 N N N 2.655  10.587 0.004  0.453  -0.011 -0.198 C02  6VY 2  
6VY O03  O1  O 0 1 N N N 2.128  11.546 0.568  0.547  0.617  0.836  O03  6VY 3  
6VY C04  C2  C 0 1 N N S 2.377  9.194  0.453  -0.905 -0.395 -0.725 C04  6VY 4  
6VY C05  C3  C 0 1 Y N N 1.219  8.713  -0.293 -1.893 0.698  -0.412 C05  6VY 5  
6VY C06  C4  C 0 1 Y N N 0.136  9.525  -0.470 -2.559 1.343  -1.437 C06  6VY 6  
6VY C07  C5  C 0 1 Y N N -1.011 9.068  -1.200 -3.466 2.346  -1.150 C07  6VY 7  
6VY C08  C6  C 0 1 Y N N -1.048 7.801  -1.728 -3.707 2.705  0.164  C08  6VY 8  
6VY C09  C7  C 0 1 Y N N 0.027  6.960  -1.550 -3.042 2.059  1.189  C09  6VY 9  
6VY C10  C8  C 0 1 Y N N 1.179  7.421  -0.832 -2.138 1.053  0.902  C10  6VY 10 
6VY S11  S1  S 0 1 N N N 2.427  8.898  2.174  -1.444 -1.940 0.059  S11  6VY 11 
6VY O12  O2  O 0 1 N N N 3.665  9.486  2.679  -0.437 -2.936 -0.058 O12  6VY 12 
6VY O13  O3  O 0 1 N N N 2.377  7.498  2.392  -1.482 -1.618 1.546  O13  6VY 13 
6VY O14  O4  O 0 1 N N N 1.225  9.497  2.756  -2.796 -2.223 -0.273 O14  6VY 14 
6VY C15  C9  C 0 1 Y N N 3.825  11.971 -1.771 2.818  0.084  -0.446 C15  6VY 15 
6VY C16  C10 C 0 1 Y N N 3.547  13.268 -1.262 3.939  -0.717 -0.614 C16  6VY 16 
6VY C17  C11 C 0 1 Y N N 3.780  14.382 -2.084 5.175  -0.271 -0.190 C17  6VY 17 
6VY C18  C12 C 0 1 Y N N 4.220  14.218 -3.383 5.297  0.973  0.402  C18  6VY 18 
6VY C19  C13 C 0 1 Y N N 4.449  12.914 -3.905 4.182  1.774  0.572  C19  6VY 19 
6VY C20  C14 C 0 1 Y N N 4.228  11.818 -3.085 2.944  1.336  0.143  C20  6VY 20 
6VY H011 H1  H 0 0 N N N 4.040  9.915  -1.409 1.494  -0.935 -1.656 H011 6VY 21 
6VY H041 H2  H 0 0 N N N 3.226  8.602  0.081  -0.849 -0.536 -1.805 H041 6VY 22 
6VY H061 H3  H 0 0 N N N 0.143  10.522 -0.056 -2.371 1.064  -2.463 H061 6VY 23 
6VY H071 H4  H 0 0 N N N -1.855 9.728  -1.336 -3.985 2.851  -1.951 H071 6VY 24 
6VY H081 H5  H 0 0 N N N -1.915 7.467  -2.279 -4.414 3.489  0.388  H081 6VY 25 
6VY H091 H6  H 0 0 N N N 0.003  5.957  -1.950 -3.230 2.339  2.215  H091 6VY 26 
6VY H101 H7  H 0 0 N N N 2.027  6.764  -0.705 -1.621 0.546  1.703  H101 6VY 27 
6VY H2   H9  H 0 1 N N N 1.581  7.278  2.861  -1.757 -2.359 2.102  H2   6VY 28 
6VY H161 H11 H 0 0 N N N 3.163  13.395 -0.260 3.845  -1.689 -1.076 H161 6VY 29 
6VY H171 H12 H 0 0 N N N 3.614  15.376 -1.697 6.048  -0.893 -0.320 H171 6VY 30 
6VY H181 H13 H 0 0 N N N 4.391  15.084 -4.006 6.264  1.320  0.733  H181 6VY 31 
6VY H191 H14 H 0 0 N N N 4.789  12.781 -4.921 4.280  2.744  1.035  H191 6VY 32 
6VY H201 H15 H 0 0 N N N 4.374  10.824 -3.481 2.074  1.963  0.271  H201 6VY 33 
# 
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 
6VY N01 C02  SING N N 1  
6VY N01 C15  SING N N 2  
6VY C02 O03  DOUB N N 3  
6VY C02 C04  SING N N 4  
6VY C04 C05  SING N N 5  
6VY C04 S11  SING N N 6  
6VY C05 C06  DOUB Y N 7  
6VY C05 C10  SING Y N 8  
6VY C06 C07  SING Y N 9  
6VY C07 C08  DOUB Y N 10 
6VY C08 C09  SING Y N 11 
6VY C09 C10  DOUB Y N 12 
6VY S11 O12  DOUB N N 13 
6VY S11 O13  SING N N 14 
6VY S11 O14  DOUB N N 15 
6VY C15 C16  DOUB Y N 16 
6VY C15 C20  SING Y N 17 
6VY C16 C17  SING Y N 18 
6VY C17 C18  DOUB Y N 19 
6VY C18 C19  SING Y N 20 
6VY C19 C20  DOUB Y N 21 
6VY N01 H011 SING N N 22 
6VY C04 H041 SING N N 23 
6VY C06 H061 SING N N 24 
6VY C07 H071 SING N N 25 
6VY C08 H081 SING N N 26 
6VY C09 H091 SING N N 27 
6VY C10 H101 SING N N 28 
6VY O13 H2   SING N N 29 
6VY C16 H161 SING N N 30 
6VY C17 H171 SING N N 31 
6VY C18 H181 SING N N 32 
6VY C19 H191 SING N N 33 
6VY C20 H201 SING N N 34 
# 
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 
6VY InChI            InChI                1.03  "InChI=1S/C14H13NO4S/c16-14(15-12-9-5-2-6-10-12)13(20(17,18)19)11-7-3-1-4-8-11/h1-10,13H,(H,15,16)(H,17,18,19)/t13-/m0/s1" 
6VY InChIKey         InChI                1.03  PCEDFPTYRADALF-ZDUSSCGKSA-N                                                                                                
6VY SMILES_CANONICAL CACTVS               3.385 "O[S](=O)(=O)[C@H](C(=O)Nc1ccccc1)c2ccccc2"                                                                                
6VY SMILES           CACTVS               3.385 "O[S](=O)(=O)[CH](C(=O)Nc1ccccc1)c2ccccc2"                                                                                 
6VY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)[C@@H](C(=O)Nc2ccccc2)S(=O)(=O)O"                                                                               
6VY SMILES           "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)C(C(=O)Nc2ccccc2)S(=O)(=O)O"                                                                                    
# 
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 
6VY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(1~{S})-2-oxidanylidene-1-phenyl-2-phenylazanyl-ethanesulfonic 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 
6VY "Create component" 2016-07-07 RCSB 
6VY "Initial release"  2016-10-12 RCSB 
# 
