data_HEY
# 
_chem_comp.id                                    HEY 
_chem_comp.name                                  "(2E)-2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]-5-PHOSPHONOPENT-2-ENOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H20 N2 O10 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-12-10 
_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                        426.253 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HEY 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "not provided" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1V7C 
_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 
HEY N1   N1   N 0 1 Y N N 27.843 23.591 41.805 ? ? ? N1   HEY 1  
HEY C2   C2   C 0 1 Y N N 28.922 23.054 42.548 ? ? ? C2   HEY 2  
HEY C2A  C2A  C 0 1 N N N 29.939 24.056 43.101 ? ? ? C2A  HEY 3  
HEY C3   C3   C 0 1 Y N N 29.023 21.626 42.750 ? ? ? C3   HEY 4  
HEY O3   O3   O 0 1 N N N 30.037 21.092 43.454 ? ? ? O3   HEY 5  
HEY C4   C4   C 0 1 Y N N 28.026 20.790 42.189 ? ? ? C4   HEY 6  
HEY C4A  C4A  C 0 1 N N N 28.090 19.268 42.372 ? ? ? C4A  HEY 7  
HEY C5   C5   C 0 1 Y N N 26.926 21.399 41.430 ? ? ? C5   HEY 8  
HEY C6   C6   C 0 1 Y N N 26.869 22.781 41.262 ? ? ? C6   HEY 9  
HEY C5A  C5A  C 0 1 N N N 25.777 20.629 40.776 ? ? ? C5A  HEY 10 
HEY OP4  OP4  O 0 1 N N N 24.890 20.277 41.841 ? ? ? OP4  HEY 11 
HEY P    P    P 0 1 N N N 23.955 19.008 41.810 ? ? ? P    HEY 12 
HEY OP1  OP1  O 0 1 N N N 24.797 17.791 41.826 ? ? ? OP1  HEY 13 
HEY OP2  OP2  O 0 1 N N N 23.070 19.062 40.417 ? ? ? OP2  HEY 14 
HEY OP3  OP3  O 0 1 N N N 22.949 19.134 42.875 ? ? ? OP3  HEY 15 
HEY N4A  N4A  N 0 1 N N N 28.432 18.490 43.492 ? ? ? N4A  HEY 16 
HEY CAI  CAI  C 0 1 N N N 28.756 17.300 43.810 ? ? ? CAI  HEY 17 
HEY CBC  CBC  C 0 1 N N N 29.996 17.172 44.733 ? ? ? CBC  HEY 18 
HEY O2B  O2B  O 0 1 N N N 30.399 16.028 44.965 ? ? ? O2B  HEY 19 
HEY O3B  O3B  O 0 1 N N N 30.585 18.168 45.133 ? ? ? O3B  HEY 20 
HEY CBI  CBI  C 0 1 N N N 27.963 16.261 43.293 ? ? ? CBI  HEY 21 
HEY CGI  CGI  C 0 1 N N N 27.993 14.723 43.423 ? ? ? CGI  HEY 22 
HEY CEI  CEI  C 0 1 N N N 27.781 14.276 44.878 ? ? ? CEI  HEY 23 
HEY PG   PG   P 0 1 N N N 26.122 14.592 45.555 ? ? ? PG   HEY 24 
HEY OG1  OG1  O 0 1 N N N 25.818 13.593 46.648 ? ? ? OG1  HEY 25 
HEY OG2  OG2  O 0 1 N N N 26.159 15.993 46.101 ? ? ? OG2  HEY 26 
HEY OG3  OG3  O 0 1 N N N 25.123 14.389 44.475 ? ? ? OG3  HEY 27 
HEY H2A1 1H2A H 0 0 N N N 30.788 23.633 43.686 ? ? ? H2A1 HEY 28 
HEY H2A2 2H2A H 0 0 N N N 30.333 24.686 42.270 ? ? ? H2A2 HEY 29 
HEY H2A3 3H2A H 0 0 N N N 29.412 24.827 43.709 ? ? ? H2A3 HEY 30 
HEY HO3  HO3  H 0 1 N N N 30.103 20.153 43.586 ? ? ? HO3  HEY 31 
HEY H4A1 1H4A H 0 0 N N N 27.081 18.902 42.068 ? ? ? H4A1 HEY 32 
HEY H4A2 2H4A H 0 0 N N N 28.767 18.912 41.560 ? ? ? H4A2 HEY 33 
HEY H6   H6   H 0 1 N N N 26.043 23.239 40.692 ? ? ? H6   HEY 34 
HEY H5A1 1H5A H 0 0 N N N 25.280 21.186 39.947 ? ? ? H5A1 HEY 35 
HEY H5A2 2H5A H 0 0 N N N 26.112 19.756 40.167 ? ? ? H5A2 HEY 36 
HEY HP2  HP2  H 0 1 N N N 22.506 18.297 40.398 ? ? ? HP2  HEY 37 
HEY HP3  HP3  H 0 1 N N N 22.385 18.369 42.856 ? ? ? HP3  HEY 38 
HEY H4A  H4A  H 0 1 N N N 27.634 18.655 44.106 ? ? ? H4A  HEY 39 
HEY H2B  H2B  H 0 1 N N N 31.158 15.949 45.530 ? ? ? H2B  HEY 40 
HEY HBI  HBI  H 0 1 N N N 27.180 16.735 42.677 ? ? ? HBI  HEY 41 
HEY HGI1 1HGI H 0 0 N N N 27.257 14.241 42.737 ? ? ? HGI1 HEY 42 
HEY HGI2 2HGI H 0 0 N N N 28.931 14.296 42.997 ? ? ? HGI2 HEY 43 
HEY HEI1 1HEI H 0 0 N N N 28.040 13.197 44.988 ? ? ? HEI1 HEY 44 
HEY HEI2 2HEI H 0 0 N N N 28.556 14.733 45.535 ? ? ? HEI2 HEY 45 
HEY HG2  HG2  H 0 1 N N N 25.292 16.158 46.454 ? ? ? HG2  HEY 46 
HEY HG3  HG3  H 0 1 N N N 24.256 14.554 44.828 ? ? ? HG3  HEY 47 
# 
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 
HEY N1  C2   DOUB Y N 1  
HEY N1  C6   SING Y N 2  
HEY C2  C2A  SING N N 3  
HEY C2  C3   SING Y N 4  
HEY C2A H2A1 SING N N 5  
HEY C2A H2A2 SING N N 6  
HEY C2A H2A3 SING N N 7  
HEY C3  O3   SING N N 8  
HEY C3  C4   DOUB Y N 9  
HEY O3  HO3  SING N N 10 
HEY C4  C4A  SING N N 11 
HEY C4  C5   SING Y N 12 
HEY C4A N4A  SING N N 13 
HEY C4A H4A1 SING N N 14 
HEY C4A H4A2 SING N N 15 
HEY C5  C6   DOUB Y N 16 
HEY C5  C5A  SING N N 17 
HEY C6  H6   SING N N 18 
HEY C5A OP4  SING N N 19 
HEY C5A H5A1 SING N N 20 
HEY C5A H5A2 SING N N 21 
HEY OP4 P    SING N N 22 
HEY P   OP1  DOUB N N 23 
HEY P   OP2  SING N N 24 
HEY P   OP3  SING N N 25 
HEY OP2 HP2  SING N N 26 
HEY OP3 HP3  SING N N 27 
HEY N4A CAI  SING N N 28 
HEY N4A H4A  SING N N 29 
HEY CAI CBC  SING N N 30 
HEY CAI CBI  DOUB N E 31 
HEY CBC O2B  SING N N 32 
HEY CBC O3B  DOUB N N 33 
HEY O2B H2B  SING N N 34 
HEY CBI CGI  SING N N 35 
HEY CBI HBI  SING N N 36 
HEY CGI CEI  SING N N 37 
HEY CGI HGI1 SING N N 38 
HEY CGI HGI2 SING N N 39 
HEY CEI PG   SING N N 40 
HEY CEI HEI1 SING N N 41 
HEY CEI HEI2 SING N N 42 
HEY PG  OG1  DOUB N N 43 
HEY PG  OG2  SING N N 44 
HEY PG  OG3  SING N N 45 
HEY OG2 HG2  SING N N 46 
HEY OG3 HG3  SING N N 47 
# 
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 
HEY SMILES           ACDLabs              10.04 O=P(O)(O)CC/C=C(\C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O                                                                                                                                      
HEY InChI            InChI                1.02b InChI=1/C13H20N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h3,5,15-16H,2,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b11-3+/f/h17,19-20,22-23H 
HEY InChIKey         InChI                1.02b TVSPSLFYIKMGSC-SPOXFVLSDU                                                                                                                                                                
HEY SMILES_CANONICAL CACTVS               3.341 Cc1ncc(CO[P](O)(O)=O)c(CN\C(=C\CC[P](O)(O)=O)C(O)=O)c1O                                                                                                                                  
HEY SMILES           CACTVS               3.341 Cc1ncc(CO[P](O)(O)=O)c(CNC(=CCC[P](O)(O)=O)C(O)=O)c1O                                                                                                                                    
HEY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CN/C(=C/CCP(=O)(O)O)/C(=O)O)O                                                                                                                                   
HEY SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNC(=CCCP(=O)(O)O)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 
HEY "SYSTEMATIC NAME" ACDLabs              10.04 "(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-5-phosphonopent-2-enoic acid" 
HEY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-5-phosphono-pent-2-enoic acid"     
# 
