data_PPG
# 
_chem_comp.id                                    PPG 
_chem_comp.name                                  "4-(2-AMINO-ETHOXY)-2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-BUT-3-ENOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H22 N3 O8 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                        391.314 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PPG 
_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        ? 
_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 
PPG N1   N1   N 0 1 Y N N -3.654  7.816  52.863 -0.508 -0.901 4.563  N1   PPG 1  
PPG C2   C2   C 0 1 Y N N -4.491  8.326  53.843 -1.766 -0.657 4.253  C2   PPG 2  
PPG C2A  C2A  C 0 1 N N N -4.094  8.033  55.257 -2.857 -1.009 5.230  C2A  PPG 3  
PPG C3   C3   C 0 1 Y N N -5.599  9.086  53.429 -2.095 -0.085 3.033  C3   PPG 4  
PPG O3   O3   O 0 1 N N N -6.441  9.533  54.334 -3.393 0.163  2.716  O3   PPG 5  
PPG C4   C4   C 0 1 Y N N -5.797  9.293  52.005 -1.077 0.239  2.142  C4   PPG 6  
PPG C4A  C4A  C 0 1 N N N -6.914  10.281 51.513 -1.390 0.867  0.808  C4A  PPG 7  
PPG C5   C5   C 0 1 Y N N -4.862  8.690  51.068 0.230  -0.034 2.508  C5   PPG 8  
PPG C6   C6   C 0 1 Y N N -3.817  7.958  51.525 0.479  -0.610 3.740  C6   PPG 9  
PPG C5A  C5A  C 0 1 N N N -5.056  9.006  49.573 1.367  0.293  1.576  C5A  PPG 10 
PPG OP4  OP4  O 0 1 N N N -4.545  10.297 49.241 2.605  -0.083 2.183  OP4  PPG 11 
PPG P    P    P 0 1 N N N -5.075  11.090 47.892 3.770  0.293  1.137  P    PPG 12 
PPG OP1  OP1  O 0 1 N N N -4.100  12.230 47.765 3.739  1.747  0.866  OP1  PPG 13 
PPG OP2  OP2  O 0 1 N N N -6.414  11.606 48.124 5.200  -0.106 1.760  OP2  PPG 14 
PPG OP3  OP3  O 0 1 N N N -5.072  10.129 46.773 3.539  -0.513 -0.236 OP3  PPG 15 
PPG N4A  N4A  N 0 1 N N N -8.060  10.140 52.367 -1.595 -0.187 -0.193 N4A  PPG 16 
PPG CAI  CAI  C 0 1 N N S -9.259  10.720 52.210 -1.894 0.489  -1.462 CAI  PPG 17 
PPG CBC  CBC  C 0 1 N N N -10.035 10.847 53.368 -3.382 0.693  -1.584 CBC  PPG 18 
PPG O2B  O2B  O 0 1 N N N -9.638  10.267 54.453 -3.814 1.638  -2.201 O2B  PPG 19 
PPG O3B  O3B  O 0 1 N N N -11.157 11.541 53.353 -4.228 -0.175 -1.008 O3B  PPG 20 
PPG CBI  CBI  C 0 1 N N N -9.765  11.028 50.947 -1.407 -0.358 -2.610 CBI  PPG 21 
PPG CGI  CGI  C 0 1 N N N -11.009 10.487 50.564 -0.507 0.118  -3.445 CGI  PPG 22 
PPG OET  OET  O 0 1 N N N -11.620 10.961 49.380 -0.069 -0.644 -4.477 OET  PPG 23 
PPG CEI  CEI  C 0 1 N N N -12.903 10.316 49.210 0.889  0.138  -5.192 CEI  PPG 24 
PPG CFI  CFI  C 0 1 N N N -12.853 9.204  48.143 1.425  -0.668 -6.376 CFI  PPG 25 
PPG NI   NI   N 0 1 N N N -11.958 8.128  48.575 0.315  -1.020 -7.272 NI   PPG 26 
PPG H2A1 1H2A H 0 0 N N N -4.767  8.443  56.045 -3.044 -0.160 5.888  H2A1 PPG 27 
PPG H2A2 2H2A H 0 0 N N N -3.971  6.933  55.396 -3.769 -1.253 4.685  H2A2 PPG 28 
PPG H2A3 3H2A H 0 0 N N N -3.047  8.374  55.436 -2.549 -1.869 5.825  H2A3 PPG 29 
PPG HO3  HO3  H 0 1 N N N -7.189  10.046 54.054 -3.728 -0.625 2.268  HO3  PPG 30 
PPG H4A1 1H4A H 0 0 N N N -6.554  11.334 51.450 -2.295 1.468  0.893  H4A1 PPG 31 
PPG H4A2 2H4A H 0 0 N N N -7.164  10.140 50.435 -0.559 1.502  0.502  H4A2 PPG 32 
PPG H6   H6   H 0 1 N N N -3.111  7.486  50.820 1.496  -0.826 4.031  H6   PPG 33 
PPG H5A1 1H5A H 0 0 N N N -4.611  8.212  48.927 1.240  -0.253 0.641  H5A1 PPG 34 
PPG H5A2 2H5A H 0 0 N N N -6.123  8.898  49.268 1.373  1.364  1.372  H5A2 PPG 35 
PPG HOP2 2HOP H 0 0 N N N -6.718  12.062 47.348 5.868  0.134  1.104  HOP2 PPG 36 
PPG HOP3 3HOP H 0 0 N N N -5.376  10.585 45.997 3.566  -1.455 -0.015 HOP3 PPG 37 
PPG HN4  HN4  H 0 1 N N N -7.745  10.390 53.304 -0.706 -0.649 -0.313 HN4  PPG 38 
PPG HAI  HAI  H 0 1 N N N -9.059  11.764 51.873 -1.391 1.456  -1.486 HAI  PPG 39 
PPG HOB3 3HOB H 0 0 N N N -11.683 11.627 54.138 -5.183 -0.044 -1.086 HOB3 PPG 40 
PPG HBI  HBI  H 0 1 N N N -9.195  11.683 50.267 -1.797 -1.356 -2.748 HBI  PPG 41 
PPG HGI  HGI  H 0 1 N N N -11.494 9.709  51.177 -0.117 1.115  -3.307 HGI  PPG 42 
PPG HEI1 1HEI H 0 0 N N N -13.293 9.928  50.180 0.414  1.048  -5.557 HEI1 PPG 43 
PPG HEI2 2HEI H 0 0 N N N -13.702 11.059 48.983 1.712  0.399  -4.527 HEI2 PPG 44 
PPG HFI1 1HFI H 0 0 N N N -13.870 8.823  47.890 2.156  -0.070 -6.921 HFI1 PPG 45 
PPG HFI2 2HFI H 0 0 N N N -12.572 9.601  47.139 1.900  -1.578 -6.011 HFI2 PPG 46 
PPG HNI1 1HNI H 0 0 N N N -11.924 7.392  47.869 0.714  -1.547 -8.034 HNI1 PPG 47 
PPG HNI2 2HNI H 0 0 N N N -12.214 7.764  49.492 -0.279 -1.653 -6.760 HNI2 PPG 48 
# 
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 
PPG N1  C2   DOUB Y N 1  
PPG N1  C6   SING Y N 2  
PPG C2  C2A  SING N N 3  
PPG C2  C3   SING Y N 4  
PPG C2A H2A1 SING N N 5  
PPG C2A H2A2 SING N N 6  
PPG C2A H2A3 SING N N 7  
PPG C3  O3   SING N N 8  
PPG C3  C4   DOUB Y N 9  
PPG O3  HO3  SING N N 10 
PPG C4  C4A  SING N N 11 
PPG C4  C5   SING Y N 12 
PPG C4A N4A  SING N N 13 
PPG C4A H4A1 SING N N 14 
PPG C4A H4A2 SING N N 15 
PPG C5  C6   DOUB Y N 16 
PPG C5  C5A  SING N N 17 
PPG C6  H6   SING N N 18 
PPG C5A OP4  SING N N 19 
PPG C5A H5A1 SING N N 20 
PPG C5A H5A2 SING N N 21 
PPG OP4 P    SING N N 22 
PPG P   OP1  DOUB N N 23 
PPG P   OP2  SING N N 24 
PPG P   OP3  SING N N 25 
PPG OP2 HOP2 SING N N 26 
PPG OP3 HOP3 SING N N 27 
PPG N4A CAI  SING N N 28 
PPG N4A HN4  SING N N 29 
PPG CAI CBC  SING N N 30 
PPG CAI CBI  SING N N 31 
PPG CAI HAI  SING N N 32 
PPG CBC O2B  DOUB N N 33 
PPG CBC O3B  SING N N 34 
PPG O3B HOB3 SING N N 35 
PPG CBI CGI  DOUB N E 36 
PPG CBI HBI  SING N N 37 
PPG CGI OET  SING N N 38 
PPG CGI HGI  SING N N 39 
PPG OET CEI  SING N N 40 
PPG CEI CFI  SING N N 41 
PPG CEI HEI1 SING N N 42 
PPG CEI HEI2 SING N N 43 
PPG CFI NI   SING N N 44 
PPG CFI HFI1 SING N N 45 
PPG CFI HFI2 SING N N 46 
PPG NI  HNI1 SING N N 47 
PPG NI  HNI2 SING N N 48 
# 
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 
PPG SMILES           ACDLabs              10.04 O=P(O)(O)OCc1cnc(c(O)c1CNC(\C=C\OCCN)C(=O)O)C                                                                                                                                      
PPG InChI            InChI                1.02b InChI=1/C14H22N3O8P/c1-9-13(18)11(10(6-16-9)8-25-26(21,22)23)7-17-12(14(19)20)2-4-24-5-3-15/h2,4,6,12,17-18H,3,5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/b4-2+/t12-/m0/s1/f/h19,21-22H 
PPG InChIKey         InChI                1.02b ZYLUFTNLRAGXLR-HXQNRSKNDB                                                                                                                                                          
PPG SMILES_CANONICAL CACTVS               3.341 Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](\C=C\OCCN)C(O)=O)c1O                                                                                                                               
PPG SMILES           CACTVS               3.341 Cc1ncc(CO[P](O)(O)=O)c(CN[CH](C=COCCN)C(O)=O)c1O                                                                                                                                   
PPG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNC(\C=C\OCCN)C(=O)O)O                                                                                                                                    
PPG SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C=COCCN)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 
PPG "SYSTEMATIC NAME" ACDLabs              10.04 "(2S,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]but-3-enoic acid" 
PPG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-4-(2-aminoethoxy)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]but-3-enoic acid"         
# 
