data_F19
# 
_chem_comp.id                                    F19 
_chem_comp.name                                  "2-[(2-NAPHTHYLSULFONYL)AMINO]ETHYL DIHYDROGEN PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 N O6 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-04-27 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        331.281 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F19 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
F19 C1   C1   C 0 1 Y N N 51.430 24.868 14.807 -3.238 0.055  -1.877 C1   F19 1  
F19 C2   C2   C 0 1 Y N N 50.578 25.879 15.267 -2.243 -0.820 -1.569 C2   F19 2  
F19 C3   C3   C 0 1 Y N N 49.177 25.617 15.537 -1.848 -1.021 -0.247 C3   F19 3  
F19 C4   C4   C 0 1 Y N N 48.778 24.265 15.651 -2.450 -0.352 0.773  C4   F19 4  
F19 C5   C5   C 0 1 Y N N 49.612 23.180 15.162 -3.478 0.564  0.493  C5   F19 5  
F19 C6   C6   C 0 1 Y N N 50.974 23.492 14.747 -3.880 0.768  -0.851 C6   F19 6  
F19 C7   C7   C 0 1 Y N N 51.855 22.459 14.287 -4.912 1.680  -1.130 C7   F19 7  
F19 C8   C8   C 0 1 Y N N 51.287 20.995 14.383 -5.511 2.353  -0.109 C8   F19 8  
F19 C9   C9   C 0 1 Y N N 50.004 20.658 14.931 -5.116 2.152  1.212  C9   F19 9  
F19 C10  C10  C 0 1 Y N N 49.122 21.817 15.061 -4.120 1.277  1.520  C10  F19 10 
F19 S11  S11  S 0 1 N N N 48.015 26.981 15.736 -0.554 -2.164 0.108  S11  F19 11 
F19 O12  O12  O 0 1 N N N 46.680 26.450 15.452 -0.738 -2.546 1.464  O12  F19 12 
F19 O13  O13  O 0 1 N N N 48.149 27.485 17.082 -0.511 -3.054 -0.999 O13  F19 13 
F19 C16  C16  C 0 1 N N N 47.951 28.905 12.426 2.622  0.080  1.041  C16  F19 14 
F19 O17  O17  O 0 1 N N N 47.935 28.342 11.125 2.967  0.651  -0.222 O17  F19 15 
F19 C18  C18  C 0 1 N N N 48.788 28.037 13.341 1.133  -0.272 1.052  C18  F19 16 
F19 N1   N1   N 0 1 N N N 48.407 28.292 14.727 0.873  -1.324 0.066  N1   F19 17 
F19 O20  O20  O 0 1 N N N 46.686 30.228 9.730  4.971  1.765  -1.510 O20  F19 18 
F19 O21  O21  O 0 1 N N N 49.005 30.243 10.002 5.383  -0.369 -0.031 O21  F19 19 
F19 P    P    P 0 1 N N N 47.792 29.357 9.863  4.539  0.995  -0.163 P    F19 20 
F19 O22  O22  O 0 1 N N N 47.899 28.546 8.655  4.811  1.859  1.007  O22  F19 21 
F19 H1   H1   H 0 1 N N N 52.434 25.114 14.494 -3.533 0.201  -2.906 H1   F19 22 
F19 H2   H2   H 0 1 N N N 50.971 26.873 15.424 -1.751 -1.367 -2.360 H2   F19 23 
F19 H4   H4   H 0 1 N N N 47.830 24.033 16.113 -2.136 -0.522 1.793  H4   F19 24 
F19 H7   H7   H 0 1 N N N 52.841 22.671 13.901 -5.228 1.846  -2.149 H7   F19 25 
F19 H8   H8   H 0 1 N N N 51.904 20.190 14.012 -6.304 3.053  -0.327 H8   F19 26 
F19 H9   H9   H 0 1 N N N 49.720 19.656 15.217 -5.607 2.699  2.003  H9   F19 27 
F19 H10  H10  H 0 1 N N N 48.055 21.651 15.083 -3.824 1.132  2.549  H10  F19 28 
F19 H161 1H16 H 0 0 N N N 46.923 28.962 12.814 3.210  -0.824 1.204  H161 F19 29 
F19 H162 2H16 H 0 0 N N N 48.383 29.916 12.383 2.831  0.797  1.834  H162 F19 30 
F19 H181 1H18 H 0 0 N N N 49.853 28.274 13.202 0.850  -0.626 2.043  H181 F19 31 
F19 H182 2H18 H 0 0 N N N 48.617 26.977 13.101 0.549  0.613  0.801  H182 F19 32 
F19 HA   HA   H 0 1 N N N 47.594 28.873 14.693 1.537  -1.530 -0.611 HA   F19 33 
F19 H21  H21  H 0 1 N N N 49.362 30.429 9.142  5.177  -0.902 -0.812 H21  F19 34 
F19 H22  H22  H 0 1 N N N 47.922 29.113 7.893  ?      ?      ?      H22  F19 35 
# 
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 
F19 C1  C2   DOUB Y N 1  
F19 C1  C6   SING Y N 2  
F19 C1  H1   SING N N 3  
F19 C2  C3   SING Y N 4  
F19 C2  H2   SING N N 5  
F19 C3  C4   DOUB Y N 6  
F19 C3  S11  SING N N 7  
F19 C4  C5   SING Y N 8  
F19 C4  H4   SING N N 9  
F19 C5  C6   DOUB Y N 10 
F19 C5  C10  SING Y N 11 
F19 C6  C7   SING Y N 12 
F19 C7  C8   DOUB Y N 13 
F19 C7  H7   SING N N 14 
F19 C8  C9   SING Y N 15 
F19 C8  H8   SING N N 16 
F19 C9  C10  DOUB Y N 17 
F19 C9  H9   SING N N 18 
F19 C10 H10  SING N N 19 
F19 S11 O12  DOUB N N 20 
F19 S11 O13  DOUB N N 21 
F19 S11 N1   SING N N 22 
F19 C16 O17  SING N N 23 
F19 C16 C18  SING N N 24 
F19 C16 H161 SING N N 25 
F19 C16 H162 SING N N 26 
F19 O17 P    SING N N 27 
F19 C18 N1   SING N N 28 
F19 C18 H181 SING N N 29 
F19 C18 H182 SING N N 30 
F19 N1  HA   SING N N 31 
F19 O20 P    DOUB N N 32 
F19 O21 P    SING N N 33 
F19 O21 H21  SING N N 34 
F19 P   O22  SING N N 35 
F19 O22 H22  SING N N 36 
# 
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 
F19 SMILES           ACDLabs              10.04 "O=P(O)(O)OCCNS(=O)(=O)c2ccc1c(cccc1)c2"                                                                           
F19 SMILES_CANONICAL CACTVS               3.341 "O[P](O)(=O)OCCN[S](=O)(=O)c1ccc2ccccc2c1"                                                                         
F19 SMILES           CACTVS               3.341 "O[P](O)(=O)OCCN[S](=O)(=O)c1ccc2ccccc2c1"                                                                         
F19 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2cc(ccc2c1)S(=O)(=O)NCCOP(=O)(O)O"                                                                           
F19 SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc2cc(ccc2c1)S(=O)(=O)NCCOP(=O)(O)O"                                                                           
F19 InChI            InChI                1.03  "InChI=1S/C12H14NO6PS/c14-20(15,16)19-8-7-13-21(17,18)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2,(H2,14,15,16)" 
F19 InChIKey         InChI                1.03  FCROUVVWZFPGFM-UHFFFAOYSA-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 
F19 "SYSTEMATIC NAME" ACDLabs              10.04 "2-[(naphthalen-2-ylsulfonyl)amino]ethyl dihydrogen phosphate" 
F19 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(naphthalen-2-ylsulfonylamino)ethyl dihydrogen phosphate"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
F19 "Create component"  2006-04-27 RCSB 
F19 "Modify descriptor" 2011-06-04 RCSB 
# 
