data_PLZ # _chem_comp.id PLZ _chem_comp.name "4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]BUTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 N2 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-18 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 334.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PLZ _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 ? _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 PLZ N1 N1 N 0 1 Y N N -10.974 -5.723 -30.420 5.414 -6.804 0.073 N1 PLZ 1 PLZ C2A C2A C 0 1 N N N -8.597 -5.674 -31.127 6.803 -5.474 1.529 C2A PLZ 2 PLZ O3 O3 O 0 1 N N N -8.075 -4.633 -28.412 4.739 -3.525 1.523 O3 PLZ 3 PLZ C4A C4A C 0 1 N N N -10.248 -4.204 -26.435 2.311 -3.841 0.082 C4A PLZ 4 PLZ C5 C5 C 0 1 N N N -9.012 -4.953 -23.239 -0.776 -3.340 2.199 C5 PLZ 5 PLZ C6 C6 C 0 1 N N N -9.481 -3.508 -23.053 -1.449 -4.710 2.084 C6 PLZ 6 PLZ P P P 0 1 N N N -14.092 -3.183 -25.672 0.957 -6.020 -3.816 P PLZ 7 PLZ N9 N9 N 0 1 N N N -9.253 -4.982 -25.721 1.351 -4.057 1.166 N9 PLZ 8 PLZ C8 C8 C 0 1 N N N -9.625 -5.618 -24.471 0.296 -3.080 1.142 C8 PLZ 9 PLZ C1 C1 C 0 1 N N N -8.321 -2.634 -22.625 -2.184 -4.906 0.776 C1 PLZ 10 PLZ O2 O2 O 0 1 N N N -8.528 -1.406 -22.453 -2.111 -6.196 0.354 O2 PLZ 11 PLZ O4 O4 O 0 1 N N N -7.200 -3.170 -22.456 -2.760 -4.031 0.146 O4 PLZ 12 PLZ C19 C19 C 0 1 Y N N -10.485 -4.722 -27.803 3.395 -4.879 0.077 C19 PLZ 13 PLZ C13 C13 C 0 1 Y N N -9.359 -4.922 -28.757 4.558 -4.664 0.802 C13 PLZ 14 PLZ C12 C12 C 0 1 Y N N -9.684 -5.448 -30.107 5.530 -5.650 0.767 C12 PLZ 15 PLZ C16 C16 C 0 1 Y N N -12.010 -5.552 -29.575 4.265 -6.974 -0.620 C16 PLZ 16 PLZ C15 C15 C 0 1 Y N N -11.856 -5.060 -28.280 3.233 -6.049 -0.650 C15 PLZ 17 PLZ C5M C5M C 0 1 N N N -13.078 -4.912 -27.399 2.005 -6.328 -1.444 C5M PLZ 18 PLZ O4P O4P O 0 1 N N N -13.314 -3.554 -27.038 2.171 -5.830 -2.767 O4P PLZ 19 PLZ O2P O2P O 0 1 N N N -14.459 -1.735 -25.889 1.209 -5.468 -5.188 O2P PLZ 20 PLZ O1P O1P O 0 1 N N N -15.281 -4.114 -25.623 -0.321 -5.397 -3.044 O1P PLZ 21 PLZ O3P O3P O 0 1 N N N -13.086 -3.455 -24.583 0.684 -7.613 -3.760 O3P PLZ 22 PLZ H2A1 1H2A H 0 0 N N N -9.042 -5.729 -32.132 6.946 -4.420 1.791 H2A1 PLZ 23 PLZ H2A2 2H2A H 0 0 N N N -7.880 -4.841 -31.089 6.798 -6.067 2.452 H2A2 PLZ 24 PLZ H2A3 3H2A H 0 0 N N N -8.076 -6.617 -30.905 7.667 -5.808 0.940 H2A3 PLZ 25 PLZ HO3 HO3 H 0 1 N N N -7.543 -4.566 -29.196 3.906 -3.255 1.943 HO3 PLZ 26 PLZ H4A1 1H4A H 0 0 N N N -9.894 -3.165 -26.510 2.736 -2.839 0.203 H4A1 PLZ 27 PLZ H4A2 2H4A H 0 0 N N N -11.194 -4.269 -25.878 1.757 -3.848 -0.862 H4A2 PLZ 28 PLZ H51 1H5 H 0 1 N N N -9.306 -5.531 -22.350 -1.549 -2.565 2.124 H51 PLZ 29 PLZ H52 2H5 H 0 1 N N N -7.921 -4.935 -23.377 -0.321 -3.241 3.193 H52 PLZ 30 PLZ H61 1H6 H 0 1 N N N -9.886 -3.133 -24.005 -2.147 -4.863 2.912 H61 PLZ 31 PLZ H62 2H6 H 0 1 N N N -10.259 -3.479 -22.276 -0.675 -5.485 2.136 H62 PLZ 32 PLZ HN9 HN9 H 0 1 N N N -8.971 -5.716 -26.339 1.856 -4.012 2.058 HN9 PLZ 33 PLZ H81 1H8 H 0 1 N N N -10.720 -5.571 -24.376 0.754 -2.094 1.256 H81 PLZ 34 PLZ H82 2H8 H 0 1 N N N -9.245 -6.650 -24.506 -0.155 -3.130 0.146 H82 PLZ 35 PLZ HO2 HO2 H 0 1 N N N -7.721 -0.983 -22.186 -2.557 -6.379 -0.501 HO2 PLZ 36 PLZ H16 H16 H 0 1 N N N -13.002 -5.807 -29.916 4.200 -7.909 -1.168 H16 PLZ 37 PLZ H5M1 1H5M H 0 0 N N N -13.954 -5.287 -27.948 1.798 -7.406 -1.501 H5M1 PLZ 38 PLZ H5M2 2H5M H 0 0 N N N -12.905 -5.485 -26.476 1.123 -5.849 -0.996 H5M2 PLZ 39 PLZ HO1P HO1P H 0 0 N N N -15.494 -4.309 -24.718 -1.179 -5.340 -3.516 HO1P PLZ 40 PLZ HO3P HO3P H 0 0 N N N -12.217 -3.512 -24.962 0.041 -8.007 -4.387 HO3P PLZ 41 # 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 PLZ N1 C12 DOUB Y N 1 PLZ N1 C16 SING Y N 2 PLZ C2A C12 SING N N 3 PLZ C2A H2A1 SING N N 4 PLZ C2A H2A2 SING N N 5 PLZ C2A H2A3 SING N N 6 PLZ O3 C13 SING N N 7 PLZ O3 HO3 SING N N 8 PLZ C4A C19 SING N N 9 PLZ C4A N9 SING N N 10 PLZ C4A H4A1 SING N N 11 PLZ C4A H4A2 SING N N 12 PLZ C5 C8 SING N N 13 PLZ C5 C6 SING N N 14 PLZ C5 H51 SING N N 15 PLZ C5 H52 SING N N 16 PLZ C6 C1 SING N N 17 PLZ C6 H61 SING N N 18 PLZ C6 H62 SING N N 19 PLZ P O4P SING N N 20 PLZ P O2P DOUB N N 21 PLZ P O1P SING N N 22 PLZ P O3P SING N N 23 PLZ N9 C8 SING N N 24 PLZ N9 HN9 SING N N 25 PLZ C8 H81 SING N N 26 PLZ C8 H82 SING N N 27 PLZ C1 O4 DOUB N N 28 PLZ C1 O2 SING N N 29 PLZ O2 HO2 SING N N 30 PLZ C19 C13 DOUB Y N 31 PLZ C19 C15 SING Y N 32 PLZ C13 C12 SING Y N 33 PLZ C16 C15 DOUB Y N 34 PLZ C16 H16 SING N N 35 PLZ C15 C5M SING N N 36 PLZ C5M O4P SING N N 37 PLZ C5M H5M1 SING N N 38 PLZ C5M H5M2 SING N N 39 PLZ O1P HO1P SING N N 40 PLZ O3P HO3P SING N N 41 # 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 PLZ SMILES ACDLabs 10.04 "O=P(O)(O)OCc1cnc(c(O)c1CNCCCC(=O)O)C" PLZ SMILES_CANONICAL CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(CNCCCC(O)=O)c1O" PLZ SMILES CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(CNCCCC(O)=O)c1O" PLZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)CNCCCC(=O)O)O" PLZ SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)CNCCCC(=O)O)O" PLZ InChI InChI 1.03 "InChI=1S/C12H19N2O7P/c1-8-12(17)10(6-13-4-2-3-11(15)16)9(5-14-8)7-21-22(18,19)20/h5,13,17H,2-4,6-7H2,1H3,(H,15,16)(H2,18,19,20)" PLZ InChIKey InChI 1.03 DOHWOHSLOVXAFH-UHFFFAOYSA-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 PLZ "SYSTEMATIC NAME" ACDLabs 10.04 "4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]butanoic acid" PLZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]butanoic 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 PLZ "Create component" 2007-01-18 RCSB PLZ "Modify descriptor" 2011-06-04 RCSB #