data_LK2
# 
_chem_comp.id                                    LK2 
_chem_comp.name                                  "N-[(6-BUTOXYNAPHTHALEN-2-YL)SULFONYL]-D-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                     LK2 
_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 
LK2 O32  O32  O 0 1 N N N -22.019 5.677  19.335 -0.521 2.708  2.406  O32  LK2 1  
LK2 S11  S11  S 0 1 N N N -21.944 4.536  18.429 -1.149 2.017  1.296  S11  LK2 2  
LK2 O33  O33  O 0 1 N N N -21.598 4.985  17.055 -2.501 1.508  1.425  O33  LK2 3  
LK2 N    N    N 0 1 N N N -23.425 3.885  18.355 -0.118 0.762  0.765  N    LK2 4  
LK2 CA   CA   C 0 1 N N R -24.253 3.737  19.564 -0.662 -0.392 0.052  CA   LK2 5  
LK2 C    C    C 0 1 N N N -24.915 5.038  20.005 0.366  -0.842 -0.970 C    LK2 6  
LK2 O    O    O 0 1 N N N -25.285 5.835  19.122 1.488  -0.371 -1.104 O    LK2 7  
LK2 OXT  OXT  O 0 1 N N N -25.087 5.283  21.231 -0.101 -1.854 -1.749 OXT  LK2 8  
LK2 CB   CB   C 0 1 N N N -25.304 2.651  19.291 -1.066 -1.526 1.009  CB   LK2 9  
LK2 CG   CG   C 0 1 N N N -26.346 2.560  20.416 0.038  -2.064 1.923  CG   LK2 10 
LK2 CD   CD   C 0 1 N N N -27.229 1.335  20.288 -0.435 -3.106 2.906  CD   LK2 11 
LK2 OE2  OE2  O 0 1 N N N -27.146 0.570  19.294 0.541  -3.503 3.759  OE2  LK2 12 
LK2 OE1  OE1  O 0 1 N N N -28.030 1.156  21.234 -1.573 -3.556 2.928  OE1  LK2 13 
LK2 C12  C12  C 0 1 Y N N -20.885 3.424  18.971 -1.138 3.102  -0.099 C12  LK2 14 
LK2 C13  C13  C 0 1 Y N N -20.685 3.266  20.347 -0.186 4.100  -0.170 C13  LK2 15 
LK2 C14  C14  C 0 1 Y N N -19.786 2.312  20.848 -0.175 4.957  -1.270 C14  LK2 16 
LK2 C15  C15  C 0 1 Y N N -19.067 1.498  19.967 -1.120 4.813  -2.300 C15  LK2 17 
LK2 C16  C16  C 0 1 Y N N -19.256 1.635  18.573 -2.089 3.785  -2.211 C16  LK2 18 
LK2 C17  C17  C 0 1 Y N N -20.175 2.589  18.092 -2.084 2.932  -1.096 C17  LK2 19 
LK2 C21  C21  C 0 1 Y N N -18.169 0.551  20.483 -1.124 5.666  -3.415 C21  LK2 20 
LK2 C20  C20  C 0 1 Y N N -17.453 -0.271 19.583 -2.070 5.509  -4.428 C20  LK2 21 
LK2 C19  C19  C 0 1 Y N N -17.629 -0.149 18.191 -3.023 4.498  -4.341 C19  LK2 22 
LK2 C18  C18  C 0 1 Y N N -18.538 0.814  17.675 -3.033 3.641  -3.240 C18  LK2 23 
LK2 O22  O22  O 0 1 N N N -16.553 -1.200 20.087 -2.060 6.344  -5.503 O22  LK2 24 
LK2 C23  C23  C 0 1 N N N -15.944 -1.034 21.378 -3.313 6.605  -6.134 C23  LK2 25 
LK2 C24  C24  C 0 1 N N N -14.500 -1.520 21.349 -3.270 7.993  -6.757 C24  LK2 26 
LK2 C29  C29  C 0 1 N N N -13.599 -0.621 20.516 -4.590 8.346  -7.438 C29  LK2 27 
LK2 C44  C44  C 0 1 N N N -12.179 -1.121 20.604 -4.558 9.749  -8.021 C44  LK2 28 
LK2 H    H    H 0 1 N N N -23.346 2.970  17.912 0.767  0.613  1.271  H    LK2 29 
LK2 HA   HA   H 0 1 N N N -23.589 3.443  20.410 -1.548 -0.047 -0.495 HA   LK2 30 
LK2 HBC1 1HBC H 0 0 N N N -24.824 1.662  19.104 -1.496 -2.348 0.423  HBC1 LK2 31 
LK2 HBC2 2HBC H 0 0 N N N -25.792 2.801  18.300 -1.875 -1.160 1.654  HBC2 LK2 32 
LK2 HXT  HXT  H 0 1 N N N -25.499 6.094  21.506 0.525  -2.182 -2.429 HXT  LK2 33 
LK2 HGC1 1HGC H 0 0 N N N -26.956 3.491  20.475 0.866  -2.485 1.342  HGC1 LK2 34 
LK2 HGC2 2HGC H 0 0 N N N -25.860 2.602  21.418 0.473  -1.241 2.504  HGC2 LK2 35 
LK2 HE2  HE2  H 0 1 N N N -27.700 -0.198 19.214 0.274  -4.188 4.408  HE2  LK2 36 
LK2 H13  H13  H 0 1 N N N -21.246 3.905  21.049 0.556  4.231  0.614  H13  LK2 37 
LK2 H17  H17  H 0 1 N N N -20.342 2.684  17.006 -2.825 2.138  -1.018 H17  LK2 38 
LK2 H14  H14  H 0 1 N N N -19.644 2.202  21.936 0.579  5.740  -1.318 H14  LK2 39 
LK2 H21  H21  H 0 1 N N N -18.029 0.455  21.573 -0.385 6.462  -3.498 H21  LK2 40 
LK2 H18  H18  H 0 1 N N N -18.685 0.923  16.587 -3.787 2.858  -3.193 H18  LK2 41 
LK2 H19  H19  H 0 1 N N N -17.059 -0.803 17.510 -3.761 4.371  -5.128 H19  LK2 42 
LK2 H231 1H23 H 0 0 N N N -16.534 -1.531 22.183 -4.103 6.539  -5.379 H231 LK2 43 
LK2 H232 2H23 H 0 0 N N N -16.021 0.017  21.742 -3.485 5.839  -6.897 H232 LK2 44 
LK2 H241 1H24 H 0 0 N N N -14.440 -2.579 21.004 -2.445 8.042  -7.478 H241 LK2 45 
LK2 H242 2H24 H 0 0 N N N -14.098 -1.645 22.381 -3.034 8.732  -5.981 H242 LK2 46 
LK2 H291 1H29 H 0 0 N N N -13.688 0.452  20.805 -5.412 8.275  -6.716 H291 LK2 47 
LK2 H292 2H29 H 0 0 N N N -13.951 -0.530 19.462 -4.799 7.628  -8.239 H292 LK2 48 
LK2 H441 1H44 H 0 0 N N N -12.090 -2.194 20.314 -4.381 10.495 -7.240 H441 LK2 49 
LK2 H442 2H44 H 0 0 N N N -11.827 -1.212 21.658 -3.767 9.844  -8.772 H442 LK2 50 
LK2 H443 3H44 H 0 0 N N N -11.519 -0.462 19.993 -5.513 9.981  -8.503 H443 LK2 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 
LK2 O32 S11  DOUB N N 1  
LK2 S11 O33  DOUB N N 2  
LK2 S11 N    SING N N 3  
LK2 S11 C12  SING N N 4  
LK2 N   CA   SING N N 5  
LK2 N   H    SING N N 6  
LK2 CA  C    SING N N 7  
LK2 CA  CB   SING N N 8  
LK2 CA  HA   SING N N 9  
LK2 C   O    DOUB N N 10 
LK2 C   OXT  SING N N 11 
LK2 OXT HXT  SING N N 12 
LK2 CB  CG   SING N N 13 
LK2 CB  HBC1 SING N N 14 
LK2 CB  HBC2 SING N N 15 
LK2 CG  CD   SING N N 16 
LK2 CG  HGC1 SING N N 17 
LK2 CG  HGC2 SING N N 18 
LK2 CD  OE2  SING N N 19 
LK2 CD  OE1  DOUB N N 20 
LK2 OE2 HE2  SING N N 21 
LK2 C12 C13  SING Y N 22 
LK2 C12 C17  DOUB Y N 23 
LK2 C13 C14  DOUB Y N 24 
LK2 C13 H13  SING N N 25 
LK2 C14 C15  SING Y N 26 
LK2 C14 H14  SING N N 27 
LK2 C15 C16  DOUB Y N 28 
LK2 C15 C21  SING Y N 29 
LK2 C16 C17  SING Y N 30 
LK2 C16 C18  SING Y N 31 
LK2 C17 H17  SING N N 32 
LK2 C21 C20  DOUB Y N 33 
LK2 C21 H21  SING N N 34 
LK2 C20 C19  SING Y N 35 
LK2 C20 O22  SING N N 36 
LK2 C19 C18  DOUB Y N 37 
LK2 C19 H19  SING N N 38 
LK2 C18 H18  SING N N 39 
LK2 O22 C23  SING N N 40 
LK2 C23 C24  SING N N 41 
LK2 C23 H231 SING N N 42 
LK2 C23 H232 SING N N 43 
LK2 C24 C29  SING N N 44 
LK2 C24 H241 SING N N 45 
LK2 C24 H242 SING N N 46 
LK2 C29 C44  SING N N 47 
LK2 C29 H291 SING N N 48 
LK2 C29 H292 SING N N 49 
LK2 C44 H441 SING N N 50 
LK2 C44 H442 SING N N 51 
LK2 C44 H443 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 
LK2 SMILES           ACDLabs              10.04 O=C(O)C(NS(=O)(=O)c1ccc2c(c1)ccc(OCCCC)c2)CCC(=O)O                                                                                                                            
LK2 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-/m1/s1/f/h21,23H 
LK2 InChIKey         InChI                1.02b UAGYXJBYAFGRFR-WVNODLLBDN                                                                                                                                                     
LK2 SMILES_CANONICAL CACTVS               3.341 CCCCOc1ccc2cc(ccc2c1)[S](=O)(=O)N[C@H](CCC(O)=O)C(O)=O                                                                                                                        
LK2 SMILES           CACTVS               3.341 CCCCOc1ccc2cc(ccc2c1)[S](=O)(=O)N[CH](CCC(O)=O)C(O)=O                                                                                                                         
LK2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCOc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O                                                                                                                          
LK2 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 
LK2 "SYSTEMATIC NAME" ACDLabs              10.04 "N-[(6-butoxynaphthalen-2-yl)sulfonyl]-D-glutamic acid"            
LK2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[(6-butoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid" 
# 
