data_PLT
# 
_chem_comp.id                                    PLT 
_chem_comp.name                                  [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-L-TRYPTOPHANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H20 N3 O7 P" 
_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                        433.352 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PLT 
_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        2TYS 
_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 
PLT N1   N1   N 0 1 Y N N 86.155 13.530 12.024 2.921  1.631  2.832  N1   PLT 1  
PLT C2   C2   C 0 1 Y N N 85.948 14.153 10.867 3.498  1.550  1.651  C2   PLT 2  
PLT C2A  C2A  C 0 1 N N N 86.967 14.155 9.788  4.816  2.243  1.417  C2A  PLT 3  
PLT C3   C3   C 0 1 Y N N 84.718 14.812 10.688 2.905  0.838  0.618  C3   PLT 4  
PLT O3   O3   O 0 1 N N N 84.400 15.437 9.577  3.503  0.758  -0.597 O3   PLT 5  
PLT C4   C4   C 0 1 Y N N 83.806 14.813 11.749 1.680  0.193  0.855  C4   PLT 6  
PLT C4A  C4A  C 0 1 N N N 82.493 15.511 11.533 1.011  -0.581 -0.207 C4A  PLT 7  
PLT C5   C5   C 0 1 Y N N 84.055 14.148 12.920 1.110  0.311  2.128  C5   PLT 8  
PLT C6   C6   C 0 1 Y N N 85.280 13.497 13.060 1.769  1.045  3.093  C6   PLT 9  
PLT C5A  C5A  C 0 1 N N N 83.081 14.147 14.069 -0.205 -0.353 2.440  C5A  PLT 10 
PLT O4P  O4P  O 0 1 N N N 81.826 13.477 13.736 -0.566 -0.081 3.796  O4P  PLT 11 
PLT P    P    P 0 1 N N N 81.252 12.261 14.459 -1.974 -0.817 4.059  P    PLT 12 
PLT O1P  O1P  O 0 1 N N N 79.961 12.072 13.893 -1.818 -2.273 3.838  O1P  PLT 13 
PLT O2P  O2P  O 0 1 N N N 81.118 12.682 15.971 -2.443 -0.552 5.576  O2P  PLT 14 
PLT O3P  O3P  O 0 1 N N N 82.058 11.032 14.294 -3.081 -0.236 3.045  O3P  PLT 15 
PLT N    N    N 0 1 N N N 81.767 15.449 10.350 1.555  -0.677 -1.376 N    PLT 16 
PLT CA   CA   C 0 1 N N S 80.464 16.057 10.132 0.891  -1.446 -2.432 CA   PLT 17 
PLT C    C    C 0 1 N N N 80.551 17.362 9.385  1.792  -2.569 -2.878 C    PLT 18 
PLT O    O    O 0 1 N N N 80.676 17.329 8.078  1.315  -3.598 -3.293 O    PLT 19 
PLT OXT  OXT  O 0 1 N N N 80.531 18.508 9.975  3.125  -2.425 -2.815 OXT  PLT 20 
PLT CB   CB   C 0 1 N N N 79.697 16.189 11.431 0.592  -0.529 -3.619 CB   PLT 21 
PLT CG   CG   C 0 1 Y N N 78.185 16.354 11.315 -0.308 0.592  -3.173 CG   PLT 22 
PLT CD1  CD1  C 0 1 Y N N 77.422 16.376 10.214 0.078  1.785  -2.694 CD1  PLT 23 
PLT NE1  NE1  N 0 1 Y N N 76.067 16.565 10.642 -1.017 2.546  -2.393 NE1  PLT 24 
PLT CE2  CE2  C 0 1 Y N N 76.044 16.641 11.952 -2.167 1.844  -2.680 CE2  PLT 25 
PLT CZ2  CZ2  C 0 1 Y N N 74.968 16.805 12.758 -3.522 2.138  -2.568 CZ2  PLT 26 
PLT CH2  CH2  C 0 1 Y N N 75.186 16.869 14.128 -4.459 1.202  -2.948 CH2  PLT 27 
PLT CZ3  CZ3  C 0 1 Y N N 76.429 16.745 14.649 -4.065 -0.033 -3.442 CZ3  PLT 28 
PLT CE3  CE3  C 0 1 Y N N 77.560 16.559 13.823 -2.740 -0.343 -3.559 CE3  PLT 29 
PLT CD2  CD2  C 0 1 Y N N 77.339 16.513 12.441 -1.773 0.592  -3.186 CD2  PLT 30 
PLT H2A1 1H2A H 0 0 N N N 86.793 14.677 8.818  5.632  1.564  1.662  H2A1 PLT 31 
PLT H2A2 2H2A H 0 0 N N N 87.919 14.542 10.218 4.890  2.537  0.370  H2A2 PLT 32 
PLT H2A3 3H2A H 0 0 N N N 87.228 13.094 9.562  4.878  3.129  2.048  H2A3 PLT 33 
PLT HO3  HO3  H 0 1 N N N 83.569 15.882 9.456  3.174  1.501  -1.120 HO3  PLT 34 
PLT H4A  H4A  H 0 1 N N N 82.017 16.126 12.315 0.068  -1.067 -0.009 H4A  PLT 35 
PLT H6   H6   H 0 1 N N N 85.554 12.959 13.983 1.335  1.140  4.077  H6   PLT 36 
PLT H5A1 1H5A H 0 0 N N N 83.540 13.707 14.984 -0.976 0.035  1.774  H5A1 PLT 37 
PLT H5A2 2H5A H 0 0 N N N 82.897 15.182 14.440 -0.111 -1.429 2.298  H5A2 PLT 38 
PLT HOP2 2HOP H 0 0 N N N 80.760 11.925 16.420 -3.288 -1.009 5.691  HOP2 PLT 39 
PLT HOP3 3HOP H 0 0 N N N 81.700 10.275 14.743 -3.152 0.711  3.222  HOP3 PLT 40 
PLT HA   HA   H 0 1 N N N 79.887 15.366 9.472  -0.041 -1.860 -2.048 HA   PLT 41 
PLT HXT  HXT  H 0 1 N N N 80.585 19.331 9.503  3.703  -3.145 -3.101 HXT  PLT 42 
PLT HB1  1HB  H 0 1 N N N 79.930 15.323 12.093 1.525  -0.116 -4.003 HB1  PLT 43 
PLT HB2  2HB  H 0 1 N N N 80.120 17.026 12.033 0.098  -1.101 -4.405 HB2  PLT 44 
PLT HD1  HD1  H 0 1 N N N 77.818 16.264 9.190  1.104  2.097  -2.564 HD1  PLT 45 
PLT HNE  HNE  H 0 1 N N N 75.218 16.637 10.080 -0.989 3.446  -2.033 HNE  PLT 46 
PLT HZ2  HZ2  H 0 1 N N N 73.959 16.882 12.318 -3.838 3.097  -2.185 HZ2  PLT 47 
PLT HH2  HH2  H 0 1 N N N 74.344 17.023 14.824 -5.510 1.433  -2.860 HH2  PLT 48 
PLT HZ3  HZ3  H 0 1 N N N 76.520 16.795 15.747 -4.813 -0.755 -3.735 HZ3  PLT 49 
PLT HE3  HE3  H 0 1 N N N 78.575 16.453 14.240 -2.441 -1.307 -3.944 HE3  PLT 50 
# 
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 
PLT N1  C2   DOUB Y N 1  
PLT N1  C6   SING Y N 2  
PLT C2  C2A  SING N N 3  
PLT C2  C3   SING Y N 4  
PLT C2A H2A1 SING N N 5  
PLT C2A H2A2 SING N N 6  
PLT C2A H2A3 SING N N 7  
PLT C3  O3   SING N N 8  
PLT C3  C4   DOUB Y N 9  
PLT O3  HO3  SING N N 10 
PLT C4  C4A  SING N N 11 
PLT C4  C5   SING Y N 12 
PLT C4A N    DOUB N E 13 
PLT C4A H4A  SING N N 14 
PLT C5  C6   DOUB Y N 15 
PLT C5  C5A  SING N N 16 
PLT C6  H6   SING N N 17 
PLT C5A O4P  SING N N 18 
PLT C5A H5A1 SING N N 19 
PLT C5A H5A2 SING N N 20 
PLT O4P P    SING N N 21 
PLT P   O1P  DOUB N N 22 
PLT P   O2P  SING N N 23 
PLT P   O3P  SING N N 24 
PLT O2P HOP2 SING N N 25 
PLT O3P HOP3 SING N N 26 
PLT N   CA   SING N N 27 
PLT CA  C    SING N N 28 
PLT CA  CB   SING N N 29 
PLT CA  HA   SING N N 30 
PLT C   O    DOUB N N 31 
PLT C   OXT  SING N N 32 
PLT OXT HXT  SING N N 33 
PLT CB  CG   SING N N 34 
PLT CB  HB1  SING N N 35 
PLT CB  HB2  SING N N 36 
PLT CG  CD1  DOUB Y N 37 
PLT CG  CD2  SING Y N 38 
PLT CD1 NE1  SING Y N 39 
PLT CD1 HD1  SING N N 40 
PLT NE1 CE2  SING Y N 41 
PLT NE1 HNE  SING N N 42 
PLT CE2 CZ2  DOUB Y N 43 
PLT CE2 CD2  SING Y N 44 
PLT CZ2 CH2  SING Y N 45 
PLT CZ2 HZ2  SING N N 46 
PLT CH2 CZ3  DOUB Y N 47 
PLT CH2 HH2  SING N N 48 
PLT CZ3 CE3  SING Y N 49 
PLT CZ3 HZ3  SING N N 50 
PLT CE3 CD2  DOUB Y N 51 
PLT CE3 HE3  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 
PLT SMILES           ACDLabs              10.04 O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(C(=O)O)Cc3c2ccccc2nc3)C                                                                                                                                              
PLT InChI            InChI                1.02b InChI=1/C19H20N3O7P/c1-11-18(23)15(13(8-20-11)10-29-30(26,27)28)9-22-17(19(24)25)6-12-7-21-16-5-3-2-4-14(12)16/h2-5,7-9,17,21,23H,6,10H2,1H3,(H,24,25)(H2,26,27,28)/b22-9+/t17-/m0/s1/f/h24,26-27H 
PLT InChIKey         InChI                1.02b MFRRQHVPLFTBMS-UNLGQGCDDP                                                                                                                                                                          
PLT SMILES_CANONICAL CACTVS               3.341 Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O)c1O                                                                                                                                      
PLT SMILES           CACTVS               3.341 Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](Cc2c[nH]c3ccccc23)C(O)=O)c1O                                                                                                                                        
PLT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)O                                                                                                                                    
PLT SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(Cc2c[nH]c3c2cccc3)C(=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 
PLT "SYSTEMATIC NAME" ACDLabs              10.04 (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-tryptophan                          
PLT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid" 
# 
