data_LK1
# 
_chem_comp.id                                    LK1 
_chem_comp.name                                  "N-[(6-BUTOXYNAPHTHALEN-2-YL)SULFONYL]-L-GLUTAMIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H23 N O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-01 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        409.453 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LK1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
LK1 O28  O28  O 0 1 N N N 21.910 -4.590 18.429 0.264 4.415  1.563  O28  LK1 1  
LK1 S11  S11  S 0 1 N N N 21.896 -4.289 19.814 1.257 5.359  1.087  S11  LK1 2  
LK1 O27  O27  O 0 1 N N N 21.684 -5.449 20.586 0.846 6.635  0.533  O27  LK1 3  
LK1 N    N    N 0 1 N N N 23.268 -3.638 20.308 2.294 4.568  -0.017 N    LK1 4  
LK1 CA   CA   C 0 1 N N S 24.629 -3.838 19.844 3.029 5.334  -1.022 CA   LK1 5  
LK1 C    C    C 0 1 N N N 25.305 -5.145 20.227 2.127 5.513  -2.230 C    LK1 6  
LK1 OXT  OXT  O 0 1 N N N 25.398 -5.936 19.293 2.700 6.299  -3.180 OXT  LK1 7  
LK1 O    O    O 0 1 N N N 25.627 -5.359 21.389 1.013 5.022  -2.365 O    LK1 8  
LK1 CB   CB   C 0 1 N N N 25.411 -2.658 20.415 4.368 4.673  -1.391 CB   LK1 9  
LK1 CG   CG   C 0 1 N N N 26.777 -2.571 19.786 5.306 4.350  -0.225 CG   LK1 10 
LK1 CD   CD   C 0 1 N N N 27.454 -1.315 20.236 5.798 5.565  0.520  CD   LK1 11 
LK1 OE2  OE2  O 0 1 N N N 27.487 -0.360 19.449 6.127 5.294  1.807  OE2  LK1 12 
LK1 OE1  OE1  O 0 1 N N N 27.950 -1.315 21.363 5.883 6.682  0.024  OE1  LK1 13 
LK1 C12  C12  C 0 1 Y N N 20.823 -3.190 20.182 2.361 5.709  2.423  C12  LK1 14 
LK1 C17  C17  C 0 1 Y N N 20.544 -3.064 21.523 2.509 4.782  3.436  C17  LK1 15 
LK1 C16  C16  C 0 1 Y N N 19.663 -2.123 22.002 3.379 5.056  4.491  C16  LK1 16 
LK1 C15  C15  C 0 1 Y N N 19.048 -1.271 21.109 4.101 6.260  4.529  C15  LK1 17 
LK1 C21  C21  C 0 1 Y N N 18.158 -0.356 21.607 4.982 6.553  5.583  C21  LK1 18 
LK1 C20  C20  C 0 1 Y N N 17.543 0.535  20.771 5.691 7.754  5.605  C20  LK1 19 
LK1 C19  C19  C 0 1 Y N N 17.778 0.482  19.400 5.530 8.678  4.576  C19  LK1 20 
LK1 C18  C18  C 0 1 Y N N 18.665 -0.460 18.895 4.659 8.403  3.521  C18  LK1 21 
LK1 C14  C14  C 0 1 Y N N 19.319 -1.350 19.751 3.937 7.199  3.483  C14  LK1 22 
LK1 C13  C13  C 0 1 Y N N 20.219 -2.319 19.272 3.057 6.906  2.429  C13  LK1 23 
LK1 O22  O22  O 0 1 N N N 16.661 1.425  21.300 6.542 8.023  6.633  O22  LK1 24 
LK1 C23  C23  C 0 1 N N N 15.431 1.578  20.607 6.723 9.394  6.984  C23  LK1 25 
LK1 C24  C24  C 0 1 N N N 14.309 0.808  21.263 7.053 9.482  8.468  C24  LK1 26 
LK1 C25  C25  C 0 1 N N N 13.004 1.170  20.578 7.244 10.928 8.917  C25  LK1 27 
LK1 C26  C26  C 0 1 N N N 11.853 1.294  21.541 7.531 11.014 10.408 C26  LK1 28 
LK1 H    H    H 0 1 N N N 23.302 -3.828 21.310 2.102 3.580  -0.242 H    LK1 29 
LK1 HA   HA   H 0 1 N N N 24.606 -3.898 18.731 3.220 6.326  -0.597 HA   LK1 30 
LK1 HBC1 1HBC H 0 0 N N N 25.470 -2.701 21.528 4.887 5.308  -2.121 HBC1 LK1 31 
LK1 HBC2 2HBC H 0 0 N N N 24.848 -1.701 20.314 4.155 3.730  -1.910 HBC2 LK1 32 
LK1 HXT  HXT  H 0 1 N N N 25.820 -6.753 19.532 2.159 6.447  -3.985 HXT  LK1 33 
LK1 HGC1 1HGC H 0 0 N N N 26.735 -2.652 18.675 4.829 3.673  0.493  HGC1 LK1 34 
LK1 HGC2 2HGC H 0 0 N N N 27.393 -3.478 19.989 6.188 3.814  -0.596 HGC2 LK1 35 
LK1 HE2  HE2  H 0 1 N N N 27.917 0.438  19.735 6.443 6.063  2.327  HE2  LK1 36 
LK1 H17  H17  H 0 1 N N N 21.043 -3.740 22.238 1.961 3.843  3.428  H17  LK1 37 
LK1 H13  H13  H 0 1 N N N 20.448 -2.395 18.196 2.924 7.621  1.619  H13  LK1 38 
LK1 H16  H16  H 0 1 N N N 19.453 -2.053 23.083 3.490 4.320  5.284  H16  LK1 39 
LK1 H21  H21  H 0 1 N N N 17.935 -0.337 22.687 5.119 5.841  6.395  H21  LK1 40 
LK1 H19  H19  H 0 1 N N N 17.265 1.181  18.719 6.080 9.615  4.588  H19  LK1 41 
LK1 H18  H18  H 0 1 N N N 18.851 -0.502 17.809 4.549 9.139  2.727  H18  LK1 42 
LK1 H231 1H23 H 0 0 N N N 15.536 1.301  19.532 5.800 9.937  6.756  H231 LK1 43 
LK1 H232 2H23 H 0 0 N N N 15.166 2.654  20.487 7.537 9.804  6.378  H232 LK1 44 
LK1 H241 1H24 H 0 0 N N N 14.270 0.968  22.366 7.957 8.897  8.674  H241 LK1 45 
LK1 H242 2H24 H 0 0 N N N 14.495 -0.291 21.273 6.251 9.008  9.047  H242 LK1 46 
LK1 H251 1H25 H 0 0 N N N 12.767 0.446  19.764 6.344 11.511 8.690  H251 LK1 47 
LK1 H252 2H25 H 0 0 N N N 13.117 2.097  19.969 8.074 11.383 8.365  H252 LK1 48 
LK1 H261 1H26 H 0 0 N N N 12.090 2.018  22.355 6.705 10.595 10.991 H261 LK1 49 
LK1 H262 2H26 H 0 0 N N N 11.740 0.367  22.150 8.444 10.468 10.664 H262 LK1 50 
LK1 H263 3H26 H 0 0 N N N 10.894 1.560  21.038 7.663 12.058 10.708 H263 LK1 51 
# 
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 
LK1 O28 S11  DOUB N N 1  
LK1 S11 O27  DOUB N N 2  
LK1 S11 N    SING N N 3  
LK1 S11 C12  SING N N 4  
LK1 N   CA   SING N N 5  
LK1 N   H    SING N N 6  
LK1 CA  C    SING N N 7  
LK1 CA  CB   SING N N 8  
LK1 CA  HA   SING N N 9  
LK1 C   OXT  SING N N 10 
LK1 C   O    DOUB N N 11 
LK1 OXT HXT  SING N N 12 
LK1 CB  CG   SING N N 13 
LK1 CB  HBC1 SING N N 14 
LK1 CB  HBC2 SING N N 15 
LK1 CG  CD   SING N N 16 
LK1 CG  HGC1 SING N N 17 
LK1 CG  HGC2 SING N N 18 
LK1 CD  OE2  SING N N 19 
LK1 CD  OE1  DOUB N N 20 
LK1 OE2 HE2  SING N N 21 
LK1 C12 C17  SING Y N 22 
LK1 C12 C13  DOUB Y N 23 
LK1 C17 C16  DOUB Y N 24 
LK1 C17 H17  SING N N 25 
LK1 C16 C15  SING Y N 26 
LK1 C16 H16  SING N N 27 
LK1 C15 C21  SING Y N 28 
LK1 C15 C14  DOUB Y N 29 
LK1 C21 C20  DOUB Y N 30 
LK1 C21 H21  SING N N 31 
LK1 C20 C19  SING Y N 32 
LK1 C20 O22  SING N N 33 
LK1 C19 C18  DOUB Y N 34 
LK1 C19 H19  SING N N 35 
LK1 C18 C14  SING Y N 36 
LK1 C18 H18  SING N N 37 
LK1 C14 C13  SING Y N 38 
LK1 C13 H13  SING N N 39 
LK1 O22 C23  SING N N 40 
LK1 C23 C24  SING N N 41 
LK1 C23 H231 SING N N 42 
LK1 C23 H232 SING N N 43 
LK1 C24 C25  SING N N 44 
LK1 C24 H241 SING N N 45 
LK1 C24 H242 SING N N 46 
LK1 C25 C26  SING N N 47 
LK1 C25 H251 SING N N 48 
LK1 C25 H252 SING N N 49 
LK1 C26 H261 SING N N 50 
LK1 C26 H262 SING N N 51 
LK1 C26 H263 SING N N 52 
# 
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 
LK1 SMILES           ACDLabs              10.04 O=C(O)C(NS(=O)(=O)c1ccc2c(c1)ccc(OCCCC)c2)CCC(=O)O                                                                                                                            
LK1 InChI            InChI                1.02b InChI=1/C19H23NO7S/c1-2-3-10-27-15-6-4-14-12-16(7-5-13(14)11-15)28(25,26)20-17(19(23)24)8-9-18(21)22/h4-7,11-12,17,20H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1/f/h21,23H 
LK1 InChIKey         InChI                1.02b UAGYXJBYAFGRFR-HWRLVXEADI                                                                                                                                                     
LK1 SMILES_CANONICAL CACTVS               3.341 CCCCOc1ccc2cc(ccc2c1)[S](=O)(=O)N[C@@H](CCC(O)=O)C(O)=O                                                                                                                       
LK1 SMILES           CACTVS               3.341 CCCCOc1ccc2cc(ccc2c1)[S](=O)(=O)N[CH](CCC(O)=O)C(O)=O                                                                                                                         
LK1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCOc1ccc2cc(ccc2c1)S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O                                                                                                                         
LK1 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCOc1ccc2cc(ccc2c1)S(=O)(=O)NC(CCC(=O)O)C(=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 
LK1 "SYSTEMATIC NAME" ACDLabs              10.04 "N-[(6-butoxynaphthalen-2-yl)sulfonyl]-L-glutamic acid"            
LK1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[(6-butoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid" 
# 
