data_PPJ # _chem_comp.id PPJ _chem_comp.name "N-(HYDROXY{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)NORVALINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H19 N2 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-09-26 _chem_comp.pdbx_modified_date 2011-06-04 _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 362.272 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PPJ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1E5E _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 PPJ N1 N1 N 0 1 Y N N 39.729 48.859 11.094 -1.081 7.687 0.938 N1 PPJ 1 PPJ C2 C2 C 0 1 Y N N 38.689 49.712 11.200 -0.262 6.665 1.275 C2 PPJ 2 PPJ C6 C6 C 0 1 Y N N 40.914 49.121 11.714 -1.608 7.648 -0.306 C6 PPJ 3 PPJ C2A C2A C 0 1 N N N 37.608 49.791 10.306 0.314 6.719 2.652 C2A PPJ 4 PPJ C3 C3 C 0 1 Y N N 38.849 50.765 12.124 0.051 5.611 0.432 C3 PPJ 5 PPJ O3 O3 O 0 1 N N N 37.892 51.654 12.109 0.883 4.615 0.837 O3 PPJ 6 PPJ C4 C4 C 0 1 Y N N 39.987 50.918 12.922 -0.514 5.617 -0.831 C4 PPJ 7 PPJ C4A C4A C 0 1 N N N 40.043 52.028 13.817 -0.211 4.519 -1.765 C4A PPJ 8 PPJ C5 C5 C 0 1 Y N N 41.104 50.117 12.685 -1.358 6.640 -1.224 C5 PPJ 9 PPJ N N N 0 1 N N N 39.354 53.170 13.634 0.052 3.329 -1.354 N PPJ 10 PPJ C5A C5A C 0 1 N N N 42.255 50.059 13.536 -1.990 6.690 -2.572 C5A PPJ 11 PPJ OP4 OP4 O 0 1 N N N 41.944 49.444 14.629 -1.138 7.394 -3.469 OP4 PPJ 12 PPJ P P P 0 1 N N N 42.820 49.913 15.874 -1.620 7.575 -5.001 P PPJ 13 PPJ OP1 OP1 O 0 1 N N N 42.354 48.969 17.071 -1.921 6.054 -5.462 OP1 PPJ 14 PPJ OP2 OP2 O 0 1 N N N 42.529 51.417 16.164 -0.668 8.328 -5.883 OP2 PPJ 15 PPJ OP3 OP3 O 0 1 N N N 44.377 49.716 15.609 -3.097 8.221 -4.867 OP3 PPJ 16 PPJ CA CA C 0 1 N N S 39.318 54.207 14.518 0.324 2.395 -2.452 CA PPJ 17 PPJ CB CB C 0 1 N N N 40.534 54.719 15.167 1.821 2.387 -2.786 CB PPJ 18 PPJ C C C 0 1 N N N 38.460 55.272 14.107 -0.201 1.039 -2.036 C PPJ 19 PPJ CG CG C 0 1 N N S 41.601 55.428 14.415 2.750 1.911 -1.657 CG PPJ 20 PPJ CD CD C 0 1 N N N 41.463 56.858 14.645 4.203 1.908 -2.115 CD PPJ 21 PPJ O O O 0 1 N N N 37.897 55.172 12.957 -0.683 0.774 -0.942 O PPJ 22 PPJ OXT OXT O 0 1 N N N 37.876 56.049 14.980 -0.086 0.120 -3.030 OXT PPJ 23 PPJ OGL OGL O 0 1 N Y N 42.377 54.911 13.314 2.426 0.582 -1.262 OGL PPJ 24 PPJ HC6 HC6 H 0 1 N N N 41.767 48.491 11.412 -2.261 8.481 -0.548 HC6 PPJ 25 PPJ H2A1 1H2A H 0 0 N N N 36.748 50.495 10.393 -0.288 6.114 3.340 H2A1 PPJ 26 PPJ H2A2 2H2A H 0 0 N N N 38.044 49.944 9.291 1.344 6.343 2.665 H2A2 PPJ 27 PPJ H2A3 3H2A H 0 0 N N N 37.174 48.766 10.239 0.345 7.749 3.028 H2A3 PPJ 28 PPJ HO3 HO3 H 0 1 N N N 37.999 52.363 12.731 0.463 3.750 0.704 HO3 PPJ 29 PPJ H4A H4A H 0 1 N N N 40.669 52.001 14.724 -0.223 4.768 -2.843 H4A PPJ 30 PPJ H5A1 1H5A H 0 0 N N N 43.134 49.600 13.027 -2.162 5.681 -2.973 H5A1 PPJ 31 PPJ H5A2 2H5A H 0 0 N N N 42.691 51.067 13.726 -2.963 7.200 -2.537 H5A2 PPJ 32 PPJ HA HA H 0 1 N N N 38.883 53.634 15.370 -0.254 2.731 -3.321 HA PPJ 33 PPJ HCB HCB H 0 1 N N N 41.011 53.868 15.708 2.109 3.407 -3.075 HCB PPJ 34 PPJ HB1 1HB H 0 1 N N N 40.215 55.382 16.005 1.980 1.747 -3.663 HB1 PPJ 35 PPJ HCG HCG H 0 1 N N N 42.538 54.926 14.751 2.662 2.559 -0.778 HCG PPJ 36 PPJ HC1 1HC H 0 1 N N N 42.263 57.390 14.080 4.528 2.925 -2.360 HC1 PPJ 37 PPJ HC2 2HC H 0 1 N N N 40.443 57.233 14.395 4.326 1.311 -3.026 HC2 PPJ 38 PPJ HC3 3HC H 0 1 N N N 41.461 57.117 15.729 4.864 1.508 -1.340 HC3 PPJ 39 PPJ HXT HXT H 0 1 N N N 37.305 56.757 14.706 -0.418 -0.777 -2.812 HXT PPJ 40 PPJ HGL HGL H 0 1 N N N 43.059 55.364 12.833 3.131 0.292 -0.661 HGL PPJ 41 PPJ HO1 HO1 H 0 1 N N N 44.537 49.677 14.673 -3.574 8.486 -5.681 HO1 PPJ 42 PPJ HO2 HO2 H 0 1 N N N 42.261 48.078 16.755 -2.146 5.878 -6.400 HO2 PPJ 43 # 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 PPJ N1 C2 DOUB Y N 1 PPJ N1 C6 SING Y N 2 PPJ C2 C2A SING N N 3 PPJ C2 C3 SING Y N 4 PPJ C6 C5 DOUB Y N 5 PPJ C6 HC6 SING N N 6 PPJ C2A H2A1 SING N N 7 PPJ C2A H2A2 SING N N 8 PPJ C2A H2A3 SING N N 9 PPJ C3 O3 SING N N 10 PPJ C3 C4 DOUB Y N 11 PPJ O3 HO3 SING N N 12 PPJ C4 C4A SING N N 13 PPJ C4 C5 SING Y N 14 PPJ C4A N DOUB N E 15 PPJ C4A H4A SING N N 16 PPJ C5 C5A SING N N 17 PPJ N CA SING N N 18 PPJ C5A OP4 SING N N 19 PPJ C5A H5A1 SING N N 20 PPJ C5A H5A2 SING N N 21 PPJ OP4 P SING N N 22 PPJ P OP1 SING N N 23 PPJ P OP2 DOUB N N 24 PPJ P OP3 SING N N 25 PPJ CA CB SING N N 26 PPJ CA C SING N N 27 PPJ CA HA SING N N 28 PPJ CB CG SING N N 29 PPJ CB HCB SING N N 30 PPJ CB HB1 SING N N 31 PPJ C O DOUB N N 32 PPJ C OXT SING N N 33 PPJ CG CD SING N N 34 PPJ CG OGL SING N N 35 PPJ CG HCG SING N N 36 PPJ CD HC1 SING N N 37 PPJ CD HC2 SING N N 38 PPJ CD HC3 SING N N 39 PPJ OXT HXT SING N N 40 PPJ OGL HGL SING N N 41 PPJ HO1 OP3 SING N N 42 PPJ HO2 OP1 SING N N 43 # 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 PPJ SMILES ACDLabs 10.04 "O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CC(O)C" PPJ SMILES_CANONICAL CACTVS 3.341 "C[C@H](O)C[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O" PPJ SMILES CACTVS 3.341 "C[CH](O)C[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O" PPJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@@H](C[C@H](C)O)C(=O)O)O" PPJ SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CC(C)O)C(=O)O)O" PPJ InChI InChI 1.03 "InChI=1S/C13H19N2O8P/c1-7(16)3-11(13(18)19)15-5-10-9(6-23-24(20,21)22)4-14-8(2)12(10)17/h4-5,7,11,16-17H,3,6H2,1-2H3,(H,18,19)(H2,20,21,22)/b15-5+/t7-,11-/m0/s1" PPJ InChIKey InChI 1.03 XZPXXYMXESJHME-PMICCBOBSA-N # 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 PPJ "SYSTEMATIC NAME" ACDLabs 10.04 "(E,4S)-4-hydroxy-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-norvaline" PPJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,4S)-4-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]pentanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PPJ "Create component" 2000-09-26 RCSB PPJ "Modify descriptor" 2011-06-04 RCSB #