data_ELP
# 
_chem_comp.id                                    ELP 
_chem_comp.name                                  "(1R)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYLENE)AMINO]-1-PHENYLETHYLPHOSPHONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 N2 O8 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-07-09 
_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                        430.286 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ELP 
_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        1M0P 
_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 
ELP C3   C3   C 0 1 Y N N 15.850 52.380 15.997 2.737  -0.065 0.235  C3   ELP 1  
ELP C2   C2   C 0 1 Y N N 16.089 52.988 14.708 3.811  -0.248 1.094  C2   ELP 2  
ELP N1   N1   N 0 1 Y N N 17.219 52.647 13.955 3.631  -0.292 2.398  N1   ELP 3  
ELP C6   C6   C 0 1 Y N N 18.145 51.746 14.454 2.438  -0.172 2.947  C6   ELP 4  
ELP C4   C4   C 0 1 Y N N 16.789 51.397 16.545 1.448  0.060  0.778  C4   ELP 5  
ELP C4A  C4A  C 0 1 N N N 16.534 50.701 17.887 0.272  0.249  -0.092 C4A  ELP 6  
ELP N2   N2   N 0 1 N N N 16.468 51.375 18.946 0.419  0.296  -1.376 N2   ELP 7  
ELP C    C    C 0 1 N N R 15.948 50.972 20.211 -0.748 0.484  -2.241 C    ELP 8  
ELP CA1  CA1  C 0 1 N N N 16.611 49.631 20.662 -1.428 1.811  -1.898 CA1  ELP 9  
ELP CA2  CA2  C 0 1 Y N N 16.451 52.169 20.838 -0.308 0.503  -3.682 CA2  ELP 10 
ELP P2   P2   P 0 1 N N N 14.210 51.031 20.297 -1.922 -0.885 -1.982 P2   ELP 11 
ELP O6   O6   O 0 1 N N N 13.808 51.164 21.766 -2.295 -0.952 -0.551 O6   ELP 12 
ELP O7   O7   O 0 1 N N N 13.624 52.202 19.542 -3.243 -0.634 -2.869 O7   ELP 13 
ELP O8   O8   O 0 1 N N N 13.612 49.810 19.706 -1.235 -2.272 -2.423 O8   ELP 14 
ELP O1   O1   O 0 1 N N N 14.742 52.790 16.676 2.928  -0.020 -1.108 O1   ELP 15 
ELP C2A  C2A  C 0 1 N N N 15.095 54.004 14.192 5.201  -0.391 0.529  C2A  ELP 16 
ELP C5   C5   C 0 1 Y N N 17.962 51.095 15.741 1.312  0.006  2.170  C5   ELP 17 
ELP C5A  C5A  C 0 1 N N N 19.028 50.200 16.286 -0.044 0.141  2.811  C5A  ELP 18 
ELP O2   O2   O 0 1 N N N 18.881 48.853 15.834 0.088  0.053  4.231  O2   ELP 19 
ELP P1   P1   P 0 1 N N N 19.892 48.005 16.593 -1.391 0.205  4.847  P1   ELP 20 
ELP O3   O3   O 0 1 N N N 19.472 46.616 16.438 -2.254 -0.880 4.332  O3   ELP 21 
ELP O4   O4   O 0 1 N N N 21.236 48.125 16.086 -1.315 0.115  6.453  O4   ELP 22 
ELP O5   O5   O 0 1 N N N 19.723 48.294 17.999 -2.007 1.629  4.419  O5   ELP 23 
ELP CB2  CB2  C 0 1 Y N N 17.521 52.039 21.786 -1.091 1.126  -4.636 CB2  ELP 24 
ELP CG2  CG2  C 0 1 Y N N 18.015 53.209 22.431 -0.687 1.143  -5.958 CG2  ELP 25 
ELP CD   CD   C 0 1 Y N N 17.422 54.500 22.100 0.499  0.538  -6.326 CD   ELP 26 
ELP CG1  CG1  C 0 1 Y N N 16.331 54.602 21.114 1.283  -0.083 -5.372 CG1  ELP 27 
ELP CB1  CB1  C 0 1 Y N N 15.860 53.442 20.495 0.881  -0.097 -4.049 CB1  ELP 28 
ELP HC6  HC6  H 0 1 N N N 19.029 51.547 13.826 2.341  -0.214 4.022  HC6  ELP 29 
ELP H4A  H4A  H 0 1 N N N 16.386 49.631 18.108 -0.711 0.348  0.342  H4A  ELP 30 
ELP HA11 1HA1 H 0 0 N N N 17.724 49.698 20.671 -0.725 2.630  -2.053 HA11 ELP 31 
ELP HA12 2HA1 H 0 0 N N N 16.204 49.316 21.651 -2.297 1.951  -2.541 HA12 ELP 32 
ELP HA13 3HA1 H 0 0 N N N 16.501 48.832 19.892 -1.746 1.797  -0.856 HA13 ELP 33 
ELP HO7  HO7  H 0 1 N N N 12.676 52.234 19.589 -3.836 -1.379 -2.703 HO7  ELP 34 
ELP HO8  HO8  H 0 1 N N N 12.664 49.842 19.753 -1.008 -2.186 -3.360 HO8  ELP 35 
ELP HO1  HO1  H 0 1 N N N 14.585 52.390 17.523 3.076  0.907  -1.338 HO1  ELP 36 
ELP H2A1 1H2A H 0 0 N N N 14.971 54.809 14.954 5.409  -1.444 0.341  H2A1 ELP 37 
ELP H2A2 2H2A H 0 0 N N N 15.279 54.473 13.197 5.272  0.165  -0.405 H2A2 ELP 38 
ELP H2A3 3H2A H 0 0 N N N 14.078 53.548 14.194 5.925  0.000  1.242  H2A3 ELP 39 
ELP H5A1 1H5A H 0 0 N N N 19.068 50.251 17.399 -0.477 1.106  2.546  H5A1 ELP 40 
ELP H5A2 2H5A H 0 0 N N N 20.045 50.595 16.055 -0.695 -0.657 2.457  H5A2 ELP 41 
ELP HO4  HO4  H 0 1 N N N 21.867 47.596 16.560 -2.220 0.210  6.781  HO4  ELP 42 
ELP HO5  HO5  H 0 1 N N N 20.354 47.765 18.473 -1.416 2.308  4.773  HO5  ELP 43 
ELP HB2  HB2  H 0 1 N N N 17.958 51.053 22.016 -2.018 1.599  -4.348 HB2  ELP 44 
ELP HG2  HG2  H 0 1 N N N 18.833 53.118 23.165 -1.299 1.629  -6.703 HG2  ELP 45 
ELP HCD  HCD  H 0 1 N N N 17.802 55.407 22.600 0.814  0.551  -7.359 HCD  ELP 46 
ELP HG1  HG1  H 0 1 N N N 15.860 55.560 20.835 2.210  -0.557 -5.660 HG1  ELP 47 
ELP HB1  HB1  H 0 1 N N N 15.045 53.529 19.757 1.493  -0.583 -3.304 HB1  ELP 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 
ELP C3  C2   DOUB Y N 1  
ELP C3  C4   SING Y N 2  
ELP C3  O1   SING N N 3  
ELP C2  N1   SING Y N 4  
ELP C2  C2A  SING N N 5  
ELP N1  C6   DOUB Y N 6  
ELP C6  C5   SING Y N 7  
ELP C6  HC6  SING N N 8  
ELP C4  C4A  SING N N 9  
ELP C4  C5   DOUB Y N 10 
ELP C4A N2   DOUB N N 11 
ELP C4A H4A  SING N N 12 
ELP N2  C    SING N N 13 
ELP C   CA1  SING N N 14 
ELP C   CA2  SING N N 15 
ELP C   P2   SING N N 16 
ELP CA1 HA11 SING N N 17 
ELP CA1 HA12 SING N N 18 
ELP CA1 HA13 SING N N 19 
ELP CA2 CB2  DOUB Y N 20 
ELP CA2 CB1  SING Y N 21 
ELP P2  O6   DOUB N N 22 
ELP P2  O7   SING N N 23 
ELP P2  O8   SING N N 24 
ELP O7  HO7  SING N N 25 
ELP O8  HO8  SING N N 26 
ELP O1  HO1  SING N N 27 
ELP C2A H2A1 SING N N 28 
ELP C2A H2A2 SING N N 29 
ELP C2A H2A3 SING N N 30 
ELP C5  C5A  SING N N 31 
ELP C5A O2   SING N N 32 
ELP C5A H5A1 SING N N 33 
ELP C5A H5A2 SING N N 34 
ELP O2  P1   SING N N 35 
ELP P1  O3   DOUB N N 36 
ELP P1  O4   SING N N 37 
ELP P1  O5   SING N N 38 
ELP O4  HO4  SING N N 39 
ELP O5  HO5  SING N N 40 
ELP CB2 CG2  SING Y N 41 
ELP CB2 HB2  SING N N 42 
ELP CG2 CD   DOUB Y N 43 
ELP CG2 HG2  SING N N 44 
ELP CD  CG1  SING Y N 45 
ELP CD  HCD  SING N N 46 
ELP CG1 CB1  DOUB Y N 47 
ELP CG1 HG1  SING N N 48 
ELP CB1 HB1  SING N N 49 
# 
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 
ELP SMILES           ACDLabs              10.04 O=P(O)(O)OCc2cnc(c(O)c2/C=N/C(c1ccccc1)(C)P(=O)(O)O)C                                                                                                                                   
ELP InChI            InChI                1.02b InChI=1/C16H20N2O8P2/c1-11-15(19)14(12(8-17-11)10-26-28(23,24)25)9-18-16(2,27(20,21)22)13-6-4-3-5-7-13/h3-9,19H,10H2,1-2H3,(H2,20,21,22)(H2,23,24,25)/b18-9+/t16-/m1/s1/f/h20-21,23-24H 
ELP InChIKey         InChI                1.02b YMGMBGLRDKSMMV-VYXQTHAIDB                                                                                                                                                               
ELP SMILES_CANONICAL CACTVS               3.341 Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@](C)(c2ccccc2)[P](O)(O)=O)c1O                                                                                                                             
ELP SMILES           CACTVS               3.341 Cc1ncc(CO[P](O)(O)=O)c(C=N[C](C)(c2ccccc2)[P](O)(O)=O)c1O                                                                                                                               
ELP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)C=N[C@@](C)(c2ccccc2)P(=O)(O)O)O                                                                                                                               
ELP SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)(c2ccccc2)P(=O)(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 
ELP "SYSTEMATIC NAME" ACDLabs              10.04 "[(1R)-1-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-1-phenylethyl]phosphonic acid" 
ELP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R)-1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-1-phenyl-ethyl]phosphonic acid"         
# 
