data_LNT
# 
_chem_comp.id                                    LNT 
_chem_comp.name                                  "N-[(2S)-2-amino-1,1-dihydroxy-4-methylpentyl]-L-threonine" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H22 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               "LEU, THR" 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-07 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        250.292 
_chem_comp.one_letter_code                       LT 
_chem_comp.three_letter_code                     LNT 
_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        3b7v 
_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 
LNT N14  N14  N 0 1 N N N 18.072 24.888 18.127 -1.660 1.559  0.901  N14  LNT 1  
LNT C15  C15  C 0 1 N N S 17.272 23.840 18.782 -1.646 0.192  0.364  C15  LNT 2  
LNT C16  C16  C 0 1 N N N 15.755 24.030 18.438 -0.374 -0.020 -0.460 C16  LNT 3  
LNT C17  C17  C 0 1 N N N 17.503 23.782 20.293 -2.872 -0.019 -0.527 C17  LNT 4  
LNT C18  C18  C 0 1 N N N 18.907 23.615 20.902 -4.141 0.069  0.322  C18  LNT 5  
LNT C19  C19  C 0 1 N N N 19.934 23.032 19.915 -5.369 -0.016 -0.586 C19  LNT 6  
LNT C20  C20  C 0 1 N N N 19.474 24.940 21.470 -4.166 -1.087 1.324  C20  LNT 7  
LNT O21  O21  O 0 1 N N N 15.028 23.405 19.446 -0.361 -1.350 -0.983 O21  LNT 8  
LNT O22  O22  O 0 1 N N N 15.429 25.417 18.563 -0.345 0.916  -1.539 O22  LNT 9  
LNT N23  N23  N 0 1 N N N 15.499 23.537 17.090 0.803  0.182  0.396  N23  LNT 10 
LNT C24  C24  C 0 1 N N S 14.292 22.780 16.766 2.045  -0.013 -0.363 C24  LNT 11 
LNT C25  C25  C 0 1 N N N 14.363 21.359 17.378 2.655  -1.341 0.004  C25  LNT 12 
LNT O26  O26  O 0 1 N N N 15.402 20.710 17.477 2.110  -2.052 0.815  O26  LNT 13 
LNT C27  C27  C 0 1 N N R 14.030 22.692 15.242 3.029  1.110  -0.029 C27  LNT 14 
LNT OG1  OG1  O 0 1 N N N 12.693 22.246 14.994 3.300  1.104  1.374  OG1  LNT 15 
LNT C29  C29  C 0 1 N N N 14.901 21.652 14.520 2.420  2.457  -0.424 C29  LNT 16 
LNT HN14 HN14 H 0 0 N N N 18.253 25.625 18.778 -0.896 1.703  1.543  HN14 LNT 17 
LNT HN1A HN1A H 0 0 N Y N 18.939 24.499 17.814 -1.640 2.240  0.156  HN1A LNT 18 
LNT H15  H15  H 0 1 N N N 17.606 22.869 18.387 -1.668 -0.522 1.187  H15  LNT 19 
LNT H17  H17  H 0 1 N N N 17.126 24.739 20.684 -2.897 0.751  -1.299 H17  LNT 20 
LNT H17A H17A H 0 0 N N N 17.009 22.840 20.573 -2.816 -1.001 -0.996 H17A LNT 21 
LNT H18  H18  H 0 1 N N N 18.758 22.898 21.723 -4.153 1.017  0.860  H18  LNT 22 
LNT H19  H19  H 0 1 N N N 19.461 22.893 18.932 -5.358 -0.964 -1.125 H19  LNT 23 
LNT H19A H19A H 0 0 N N N 20.783 23.724 19.818 -6.274 0.047  0.019  H19A LNT 24 
LNT H19B H19B H 0 0 N N N 20.292 22.062 20.290 -5.352 0.807  -1.300 H19B LNT 25 
LNT H20  H20  H 0 1 N N N 19.608 24.846 22.558 -3.291 -1.026 1.971  H20  LNT 26 
LNT H20A H20A H 0 0 N N N 20.444 25.156 20.998 -5.070 -1.024 1.929  H20A LNT 27 
LNT H20B H20B H 0 0 N N N 18.772 25.760 21.257 -4.154 -2.034 0.785  H20B LNT 28 
LNT HO21 HO21 H 0 0 N N N 15.589 23.263 20.200 -0.379 -2.039 -0.304 HO21 LNT 29 
LNT HO22 HO22 H 0 0 N N N 15.357 25.644 19.483 -0.352 1.842  -1.258 HO22 LNT 30 
LNT HN23 HN23 H 0 0 N N N 15.471 24.349 16.508 0.783  1.094  0.828  HN23 LNT 31 
LNT H24  H24  H 0 1 N N N 13.447 23.329 17.207 1.825  0.003  -1.431 H24  LNT 32 
LNT O5   O5   O 0 1 N Y N 13.151 20.768 17.854 3.803  -1.734 -0.570 O5   LNT 33 
LNT H27  H27  H 0 1 N N N 14.246 23.705 14.871 3.958  0.956  -0.578 H27  LNT 34 
LNT HOG1 HOG1 H 0 0 N N N 12.233 22.147 15.820 3.918  1.791  1.659  HOG1 LNT 35 
LNT H29  H29  H 0 1 N N N 15.109 21.995 13.496 3.159  3.245  -0.283 H29  LNT 36 
LNT H29A H29A H 0 0 N N N 15.849 21.526 15.064 2.118  2.425  -1.471 H29A LNT 37 
LNT H29B H29B H 0 0 N N N 14.369 20.690 14.483 1.549  2.659  0.199  H29B LNT 38 
LNT H22  H22  H 0 1 N Y N 13.335 19.903 18.201 4.155  -2.594 -0.302 H22  LNT 39 
# 
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 
LNT N14 C15  SING N N 1  
LNT N14 HN14 SING N N 2  
LNT N14 HN1A SING N N 3  
LNT C15 C17  SING N N 4  
LNT C15 H15  SING N N 5  
LNT C16 C15  SING N N 6  
LNT C16 O22  SING N N 7  
LNT C16 O21  SING N N 8  
LNT C17 C18  SING N N 9  
LNT C17 H17  SING N N 10 
LNT C17 H17A SING N N 11 
LNT C18 C20  SING N N 12 
LNT C18 H18  SING N N 13 
LNT C19 C18  SING N N 14 
LNT C19 H19  SING N N 15 
LNT C19 H19A SING N N 16 
LNT C19 H19B SING N N 17 
LNT C20 H20  SING N N 18 
LNT C20 H20A SING N N 19 
LNT C20 H20B SING N N 20 
LNT O21 HO21 SING N N 21 
LNT O22 HO22 SING N N 22 
LNT N23 C16  SING N N 23 
LNT N23 HN23 SING N N 24 
LNT C24 N23  SING N N 25 
LNT C24 C25  SING N N 26 
LNT C24 H24  SING N N 27 
LNT C25 O26  DOUB N N 28 
LNT C25 O5   SING N N 29 
LNT C27 C24  SING N N 30 
LNT C27 H27  SING N N 31 
LNT OG1 C27  SING N N 32 
LNT OG1 HOG1 SING N N 33 
LNT C29 C27  SING N N 34 
LNT C29 H29  SING N N 35 
LNT C29 H29A SING N N 36 
LNT C29 H29B SING N N 37 
LNT O5  H22  SING N N 38 
# 
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 
LNT SMILES           ACDLabs              10.04 "O=C(O)C(NC(O)(O)C(N)CC(C)C)C(O)C"                                                                                              
LNT InChI            InChI                1.02b "InChI=1/C10H22N2O5/c1-5(2)4-7(11)10(16,17)12-8(6(3)13)9(14)15/h5-8,12-13,16-17H,4,11H2,1-3H3,(H,14,15)/t6-,7+,8+/m1/s1/f/h14H" 
LNT InChIKey         InChI                1.02b JUVAHRIWFDXYGV-IFNXGMQXDI                                                                                                       
LNT SMILES_CANONICAL CACTVS               3.341 "CC(C)C[C@H](N)C(O)(O)N[C@@H]([C@@H](C)O)C(O)=O"                                                                                
LNT SMILES           CACTVS               3.341 "CC(C)C[CH](N)C(O)(O)N[CH]([CH](C)O)C(O)=O"                                                                                     
LNT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](C(N[C@@H]([C@@H](C)O)C(=O)O)(O)O)N"                                                                               
LNT SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(NC(C(C)O)C(=O)O)(O)O)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 
LNT "SYSTEMATIC NAME" ACDLabs              10.04 "N-[(2S)-2-amino-1,1-dihydroxy-4-methylpentyl]-L-threonine"                             
LNT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-2-[[(2S)-2-amino-1,1-dihydroxy-4-methyl-pentyl]amino]-3-hydroxy-butanoic acid" 
# 
