data_TP7
# 
_chem_comp.id                                    TP7 
_chem_comp.name                                  "PHOSPHORIC ACID N-(1-HYDROXY-7-MERCAPTO-HEPTYL)THREONINE ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H24 N O7 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        345.350 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TP7 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        1E6Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
TP7 N    N    N 0 1 N N N 68.754 68.624 61.187 0.670  -0.283 -0.894 N    TP7 1  
TP7 P    P    P 0 1 N N N 67.080 65.797 58.088 -0.479 -0.591 -5.031 P    TP7 2  
TP7 O1P  O1P  O 0 1 N N N 66.026 66.574 57.397 0.576  -0.413 -6.054 O1P  TP7 3  
TP7 O2P  O2P  O 0 1 N N N 68.089 65.304 57.128 -1.464 -1.783 -5.479 O2P  TP7 4  
TP7 O3P  O3P  O 0 1 N N N 66.487 64.650 58.850 -1.319 0.773  -4.884 O3P  TP7 5  
TP7 O4P  O4P  O 0 1 N N N 67.865 66.779 59.156 0.199  -0.958 -3.618 O4P  TP7 6  
TP7 CB   CB   C 0 1 N N R 68.268 68.051 58.854 1.058  0.131  -3.277 CB   TP7 7  
TP7 C    C    C 0 1 N N N 66.463 68.938 60.298 -0.810 1.236  -2.078 C    TP7 8  
TP7 O    O    O 0 1 N N N 65.704 69.661 59.605 -1.021 2.371  -2.436 O    TP7 9  
TP7 OXT  OXT  O 0 1 N N N 66.052 68.185 61.215 -1.837 0.420  -1.796 OXT  TP7 10 
TP7 CA   CA   C 0 1 N N S 67.994 68.971 60.023 0.606  0.738  -1.947 CA   TP7 11 
TP7 CG   CG   C 0 1 N N N 69.759 68.007 58.521 2.496  -0.374 -3.144 CG   TP7 12 
TP7 O1   O1   O 0 1 N N N 70.271 70.309 60.934 2.365  0.510  0.552  O1   TP7 13 
TP7 C1   C1   C 0 1 N N R 69.708 69.503 61.728 0.952  0.422  0.362  C1   TP7 14 
TP7 C2   C2   C 0 1 N N N 69.987 69.421 63.090 0.327  -0.345 1.529  C2   TP7 15 
TP7 C3   C3   C 0 1 N N N 71.030 70.384 63.671 0.621  0.389  2.838  C3   TP7 16 
TP7 C4   C4   C 0 1 N N N 71.339 70.439 65.194 -0.003 -0.378 4.005  C4   TP7 17 
TP7 C5   C5   C 0 1 N N N 72.001 69.099 65.621 0.289  0.356  5.314  C5   TP7 18 
TP7 C6   C6   C 0 1 N N N 73.451 68.985 65.056 -0.334 -0.410 6.481  C6   TP7 19 
TP7 C7   C7   C 0 1 N N N 74.275 70.145 65.502 -0.041 0.324  7.791  C7   TP7 20 
TP7 S7   S7   S 0 1 N N N 76.003 70.197 64.942 -0.782 -0.585 9.174  S7   TP7 21 
TP7 HN   HN   H 0 1 N N N 69.214 67.732 61.007 -0.257 -0.670 -0.808 HN   TP7 22 
TP7 HOP2 2HOP H 0 0 N N N 68.765 64.805 57.571 -1.849 -1.524 -6.328 HOP2 TP7 23 
TP7 HOP3 3HOP H 0 0 N N N 67.163 64.151 59.293 -1.994 0.614  -4.210 HOP3 TP7 24 
TP7 HB   HB   H 0 1 N N N 67.703 68.446 57.977 1.010  0.889  -4.058 HB   TP7 25 
TP7 HXT  HXT  H 0 1 N N N 66.625 67.638 61.738 -2.746 0.739  -1.880 HXT  TP7 26 
TP7 HA   HA   H 0 1 N N N 68.317 70.006 59.766 1.261  1.570  -1.687 HA   TP7 27 
TP7 HG1  1HG  H 0 1 N N N 70.087 69.043 58.274 2.543  -1.132 -2.363 HG1  TP7 28 
TP7 HG2  2HG  H 0 1 N N N 70.368 67.542 59.330 2.817  -0.807 -4.091 HG2  TP7 29 
TP7 HG3  3HG  H 0 1 N N N 69.999 67.275 57.714 3.150  0.457  -2.883 HG3  TP7 30 
TP7 HO1  HO1  H 0 1 N N N 70.915 70.903 61.299 2.700  -0.396 0.585  HO1  TP7 31 
TP7 H1   H1   H 0 1 N N N 70.256 70.276 62.314 0.528  1.425  0.318  H1   TP7 32 
TP7 H21  1H2  H 0 1 N N N 69.036 69.521 63.664 -0.750 -0.412 1.384  H21  TP7 33 
TP7 H22  2H2  H 0 1 N N N 70.276 68.374 63.341 0.751  -1.348 1.572  H22  TP7 34 
TP7 H31  1H3  H 0 1 N N N 71.991 70.208 63.134 1.699  0.456  2.983  H31  TP7 35 
TP7 H32  2H3  H 0 1 N N N 70.763 71.414 63.340 0.197  1.392  2.795  H32  TP7 36 
TP7 H41  1H4  H 0 1 N N N 71.955 71.325 65.471 -1.081 -0.445 3.860  H41  TP7 37 
TP7 H42  2H4  H 0 1 N N N 70.436 70.680 65.802 0.420  -1.381 4.049  H42  TP7 38 
TP7 H51  1H5  H 0 1 N N N 71.979 68.964 66.727 1.368  0.424  5.460  H51  TP7 39 
TP7 H52  2H5  H 0 1 N N N 71.376 68.221 65.331 -0.134 1.360  5.271  H52  TP7 40 
TP7 H61  1H6  H 0 1 N N N 73.925 68.011 65.322 -1.413 -0.478 6.336  H61  TP7 41 
TP7 H62  2H6  H 0 1 N N N 73.456 68.873 63.946 0.089  -1.413 6.525  H62  TP7 42 
TP7 H71  1H7  H 0 1 N N N 73.764 71.094 65.218 1.036  0.391  7.936  H71  TP7 43 
TP7 H72  2H7  H 0 1 N N N 74.242 70.217 66.614 -0.465 1.327  7.747  H72  TP7 44 
TP7 HS7  HS7  H 0 1 N N N 76.528 70.936 65.226 -0.416 0.206  10.197 HS7  TP7 45 
# 
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 
TP7 N   CA   SING N N 1  
TP7 N   C1   SING N N 2  
TP7 N   HN   SING N N 3  
TP7 P   O1P  DOUB N N 4  
TP7 P   O2P  SING N N 5  
TP7 P   O3P  SING N N 6  
TP7 P   O4P  SING N N 7  
TP7 O2P HOP2 SING N N 8  
TP7 O3P HOP3 SING N N 9  
TP7 O4P CB   SING N N 10 
TP7 CB  CA   SING N N 11 
TP7 CB  CG   SING N N 12 
TP7 CB  HB   SING N N 13 
TP7 C   O    DOUB N N 14 
TP7 C   OXT  SING N N 15 
TP7 C   CA   SING N N 16 
TP7 OXT HXT  SING N N 17 
TP7 CA  HA   SING N N 18 
TP7 CG  HG1  SING N N 19 
TP7 CG  HG2  SING N N 20 
TP7 CG  HG3  SING N N 21 
TP7 O1  C1   SING N N 22 
TP7 O1  HO1  SING N N 23 
TP7 C1  C2   SING N N 24 
TP7 C1  H1   SING N N 25 
TP7 C2  C3   SING N N 26 
TP7 C2  H21  SING N N 27 
TP7 C2  H22  SING N N 28 
TP7 C3  C4   SING N N 29 
TP7 C3  H31  SING N N 30 
TP7 C3  H32  SING N N 31 
TP7 C4  C5   SING N N 32 
TP7 C4  H41  SING N N 33 
TP7 C4  H42  SING N N 34 
TP7 C5  C6   SING N N 35 
TP7 C5  H51  SING N N 36 
TP7 C5  H52  SING N N 37 
TP7 C6  C7   SING N N 38 
TP7 C6  H61  SING N N 39 
TP7 C6  H62  SING N N 40 
TP7 C7  S7   SING N N 41 
TP7 C7  H71  SING N N 42 
TP7 C7  H72  SING N N 43 
TP7 S7  HS7  SING N N 44 
# 
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 
TP7 SMILES           ACDLabs              10.04 O=C(O)C(NC(O)CCCCCCS)C(OP(=O)(O)O)C                                                                                                                       
TP7 InChI            InChI                1.02b InChI=1/C11H24NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8-10,12-13,21H,2-7H2,1H3,(H,14,15)(H2,16,17,18)/t8-,9?,10+/m1/s1/f/h14,16-17H 
TP7 InChIKey         InChI                1.02b DYUNFDDZZYEXFN-LUSGKZKRDX                                                                                                                                 
TP7 SMILES_CANONICAL CACTVS               3.341 C[C@@H](O[P](O)(O)=O)[C@H](N[C@H](O)CCCCCCS)C(O)=O                                                                                                        
TP7 SMILES           CACTVS               3.341 C[CH](O[P](O)(O)=O)[CH](N[CH](O)CCCCCCS)C(O)=O                                                                                                            
TP7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]([C@@H](C(=O)O)NC(CCCCCCS)O)OP(=O)(O)O                                                                                                              
TP7 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(C(=O)O)NC(CCCCCCS)O)OP(=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 
TP7 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1R)-1-hydroxy-7-sulfanylheptyl]-O-phosphono-L-threonine                   
TP7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-2-[(1-hydroxy-7-sulfanyl-heptyl)amino]-3-phosphonooxy-butanoic acid" 
# 
