data_PLV # _chem_comp.id PLV _chem_comp.name "N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-O-METHYL-L-SERINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 N2 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "PYRIDOXYL-(O-METHYL-SERINE)-5-MONOPHOSPHATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-07-15 _chem_comp.pdbx_modified_date 2021-03-01 _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 350.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PLV _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 1PWH _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 PLV N N N 0 1 N N N 7.654 -76.977 7.374 1.941 -0.243 0.049 N PLV 1 PLV CA CA C 0 1 N N S 6.534 -77.926 7.123 2.870 0.685 0.708 CA PLV 2 PLV CB CB C 0 1 N N N 5.315 -77.712 7.955 4.129 0.840 -0.147 CB PLV 3 PLV OG OG O 0 1 N N N 4.568 -76.512 7.790 3.789 1.463 -1.387 OG PLV 4 PLV C C C 0 1 N N N 6.139 -77.885 5.568 2.206 2.028 0.873 C PLV 5 PLV O O O 0 1 N N N 6.736 -77.152 4.800 2.871 3.038 1.454 O PLV 6 PLV OXT OXT O 0 1 N N N 5.228 -78.583 5.095 1.076 2.195 0.481 OXT PLV 7 PLV N1 N1 N 0 1 Y N N 11.828 -73.985 8.805 -1.667 -3.539 -0.615 N1 PLV 8 PLV C2 C2 C 0 1 Y N N 11.238 -73.997 7.523 -0.493 -3.988 -0.218 C2 PLV 9 PLV C2A C2A C 0 1 N N N 11.727 -73.067 6.467 -0.159 -5.449 -0.381 C2A PLV 10 PLV C3 C3 C 0 1 Y N N 10.128 -74.966 7.283 0.438 -3.130 0.349 C3 PLV 11 PLV O3 O3 O 0 1 N N N 9.441 -75.130 6.132 1.647 -3.598 0.758 O3 PLV 12 PLV C4 C4 C 0 1 Y N N 9.718 -75.866 8.451 0.117 -1.785 0.494 C4 PLV 13 PLV C4A C4A C 0 1 N N N 8.593 -76.884 8.299 1.098 -0.818 1.105 C4A PLV 14 PLV C5 C5 C 0 1 Y N N 10.398 -75.766 9.739 -1.130 -1.356 0.069 C5 PLV 15 PLV C6 C6 C 0 1 Y N N 11.474 -74.798 9.891 -2.003 -2.270 -0.492 C6 PLV 16 PLV C5A C5A C 0 1 N N N 10.012 -76.650 10.929 -1.526 0.092 0.204 C5A PLV 17 PLV O4P O4P O 0 1 N N N 10.283 -78.045 10.742 -2.844 0.276 -0.316 O4P PLV 18 PLV P P P 0 1 N N N 9.811 -79.161 11.448 -3.200 1.836 -0.140 P PLV 19 PLV O1P O1P O 0 1 N N N 9.951 -78.765 12.904 -2.216 2.718 -1.061 O1P PLV 20 PLV O2P O2P O 0 1 N N N 8.429 -79.244 11.083 -4.725 2.093 -0.586 O2P PLV 21 PLV O3P O3P O 0 1 N N N 10.336 -80.443 11.414 -3.028 2.225 1.277 O3P PLV 22 PLV C7 C7 C 0 1 N N N 3.399 -76.338 8.574 5.000 1.579 -2.137 C7 PLV 23 PLV HN HN H 0 1 N N N 7.197 -76.065 7.401 1.336 0.317 -0.533 HN PLV 24 PLV HA HA H 0 1 N N N 6.921 -78.927 7.424 3.142 0.292 1.688 HA PLV 25 PLV HB1 1HB H 0 1 N N N 5.591 -77.818 9.030 4.560 -0.143 -0.341 HB1 PLV 26 PLV HB2 2HB H 0 1 N N N 4.631 -78.582 7.820 4.855 1.457 0.382 HB2 PLV 27 PLV HO HO H 0 1 N N N 6.502 -77.128 3.880 2.445 3.900 1.560 HO PLV 28 PLV H2A1 1H2A H 0 0 N N N 12.826 -73.214 6.350 -0.468 -5.994 0.511 H2A1 PLV 29 PLV H2A2 2H2A H 0 0 N N N 11.261 -73.076 5.454 -0.683 -5.846 -1.250 H2A2 PLV 30 PLV H2A3 3H2A H 0 0 N N N 11.682 -72.027 6.866 0.916 -5.562 -0.523 H2A3 PLV 31 PLV HO3 HO3 H 0 1 N N N 8.735 -75.747 5.979 1.545 -3.869 1.681 HO3 PLV 32 PLV H4A1 1H4A H 0 0 N N N 9.098 -77.878 8.301 1.725 -1.343 1.825 H4A1 PLV 33 PLV H4A2 2H4A H 0 0 N N N 8.044 -76.857 9.269 0.555 -0.019 1.611 H4A2 PLV 34 PLV H6 H6 H 0 1 N N N 12.027 -74.679 10.838 -2.975 -1.941 -0.830 H6 PLV 35 PLV H5A1 1H5A H 0 0 N N N 8.941 -76.494 11.198 -1.507 0.377 1.256 H5A1 PLV 36 PLV H5A2 2H5A H 0 0 N N N 10.499 -76.281 11.862 -0.825 0.714 -0.354 H5A2 PLV 37 PLV H1P H1P H 0 1 N N N 9.631 -79.521 13.382 -2.359 2.434 -1.974 H1P PLV 38 PLV H2P H2P H 0 1 N N N 8.109 -80.000 11.561 -4.897 3.037 -0.466 H2P PLV 39 PLV H71 1H7 H 0 1 N N N 3.661 -76.459 9.651 5.714 2.187 -1.582 H71 PLV 40 PLV H72 2H7 H 0 1 N N N 2.814 -75.398 8.445 5.420 0.587 -2.305 H72 PLV 41 PLV H73 3H7 H 0 1 N N N 2.724 -77.212 8.420 4.789 2.051 -3.097 H73 PLV 42 # # 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 PLV N CA SING N N 1 PLV N C4A SING N N 2 PLV N HN SING N N 3 PLV CA CB SING N N 4 PLV CA C SING N N 5 PLV CA HA SING N N 6 PLV CB OG SING N N 7 PLV CB HB1 SING N N 8 PLV CB HB2 SING N N 9 PLV OG C7 SING N N 10 PLV C O SING N N 11 PLV C OXT DOUB N N 12 PLV O HO SING N N 13 PLV N1 C2 DOUB Y N 14 PLV N1 C6 SING Y N 15 PLV C2 C2A SING N N 16 PLV C2 C3 SING Y N 17 PLV C2A H2A1 SING N N 18 PLV C2A H2A2 SING N N 19 PLV C2A H2A3 SING N N 20 PLV C3 O3 SING N N 21 PLV C3 C4 DOUB Y N 22 PLV O3 HO3 SING N N 23 PLV C4 C4A SING N N 24 PLV C4 C5 SING Y N 25 PLV C4A H4A1 SING N N 26 PLV C4A H4A2 SING N N 27 PLV C5 C6 DOUB Y N 28 PLV C5 C5A SING N N 29 PLV C6 H6 SING N N 30 PLV C5A O4P SING N N 31 PLV C5A H5A1 SING N N 32 PLV C5A H5A2 SING N N 33 PLV O4P P SING N N 34 PLV P O1P SING N N 35 PLV P O2P SING N N 36 PLV P O3P DOUB N N 37 PLV O1P H1P SING N N 38 PLV O2P H2P SING N N 39 PLV C7 H71 SING N N 40 PLV C7 H72 SING N N 41 PLV C7 H73 SING N N 42 # # 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 PLV SMILES ACDLabs 10.04 "O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)COC" PLV SMILES_CANONICAL CACTVS 3.341 "COC[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O" PLV SMILES CACTVS 3.341 "COC[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O" PLV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](COC)C(=O)O)O" PLV SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)CNC(COC)C(=O)O)O" PLV InChI InChI 1.03 "InChI=1S/C12H19N2O8P/c1-7-11(15)9(4-14-10(6-21-2)12(16)17)8(3-13-7)5-22-23(18,19)20/h3,10,14-15H,4-6H2,1-2H3,(H,16,17)(H2,18,19,20)/t10-/m0/s1" PLV InChIKey InChI 1.03 DEHSEGNQBACQEW-JTQLQIEISA-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 PLV "SYSTEMATIC NAME" ACDLabs 10.04 "N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-O-methyl-L-serine" PLV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-methoxy-propanoic 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 PLV "Create component" 2003-07-15 RCSB PLV "Modify descriptor" 2011-06-04 RCSB PLV "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PLV _pdbx_chem_comp_synonyms.name "PYRIDOXYL-(O-METHYL-SERINE)-5-MONOPHOSPHATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##