data_PLK # _chem_comp.id PLK _chem_comp.name "(3R)-3-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]-5-METHYLHEXANOIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H25 N2 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms R-3-amino-5-methylhexanoicacid-pyridoxal-5p-phosphate _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-30 _chem_comp.pdbx_modified_date 2020-06-17 _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 376.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PLK _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2YKW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 PLK C11 C11 C 0 1 N N N 6.814 118.558 -13.533 0.681 -3.160 -2.066 C11 PLK 1 PLK C12 C12 C 0 1 N N N 7.484 117.394 -12.735 0.217 -2.984 -0.619 C12 PLK 2 PLK C13 C13 C 0 1 N N N 8.317 116.449 -13.618 -0.797 -4.076 -0.271 C13 PLK 3 PLK C14 C14 C 0 1 N N N 6.426 116.641 -11.956 1.421 -3.088 0.319 C14 PLK 4 PLK C15 C15 C 0 1 N N R 6.973 115.703 -10.832 2.357 -1.901 0.082 C15 PLK 5 PLK C16 C16 C 0 1 N N N 5.610 115.328 -10.169 3.590 -2.037 0.977 C16 PLK 6 PLK C17 C17 C 0 1 N N N 4.845 114.240 -10.974 4.568 -0.936 0.656 C17 PLK 7 PLK O11 O11 O 0 1 N N N 3.597 114.409 -11.213 5.730 -0.856 1.322 O11 PLK 8 PLK O12 O12 O 0 1 N N N 5.510 113.204 -11.243 4.305 -0.126 -0.201 O12 PLK 9 PLK N11 N11 N 0 1 N N N 8.058 116.357 -9.937 1.654 -0.652 0.403 N11 PLK 10 PLK C21 C21 C 0 1 N N N 7.761 116.559 -8.489 1.158 0.002 -0.815 C21 PLK 11 PLK C22 C22 C 0 1 Y N N 8.693 117.512 -7.644 0.579 1.348 -0.463 C22 PLK 12 PLK C23 C23 C 0 1 Y N N 10.026 117.836 -7.972 1.375 2.488 -0.462 C23 PLK 13 PLK O21 O21 O 0 1 N N N 10.606 117.328 -9.096 2.694 2.408 -0.780 O21 PLK 14 PLK C24 C24 C 0 1 Y N N 10.797 118.676 -7.163 0.804 3.708 -0.132 C24 PLK 15 PLK C25 C25 C 0 1 N N N 12.235 118.970 -7.538 1.655 4.953 -0.127 C25 PLK 16 PLK N21 N21 N 0 1 Y N N 10.293 119.219 -6.044 -0.475 3.791 0.176 N21 PLK 17 PLK C26 C26 C 0 1 Y N N 9.018 118.940 -5.690 -1.257 2.730 0.184 C26 PLK 18 PLK C27 C27 C 0 1 Y N N 8.201 118.107 -6.473 -0.761 1.480 -0.138 C27 PLK 19 PLK C28 C28 C 0 1 N N N 6.762 117.855 -5.963 -1.667 0.276 -0.131 C28 PLK 20 PLK O22 O22 O 0 1 N N N 6.662 116.490 -5.459 -2.990 0.676 0.234 O22 PLK 21 PLK P P P 0 1 N N N 5.194 115.763 -5.420 -4.220 -0.356 0.342 P PLK 22 PLK O1P O1P O 0 1 N N N 4.181 116.773 -4.775 -5.519 0.414 0.900 O1P PLK 23 PLK O2P O2P O 0 1 N N N 4.796 115.750 -6.943 -4.540 -0.965 -1.114 O2P PLK 24 PLK O3P O3P O 0 1 N N N 5.315 114.394 -4.858 -3.862 -1.454 1.268 O3P PLK 25 PLK H111 H111 H 0 0 N N N 6.237 119.192 -12.843 1.403 -2.382 -2.314 H111 PLK 26 PLK H112 H112 H 0 0 N N N 7.592 119.163 -14.022 1.147 -4.139 -2.181 H112 PLK 27 PLK H113 H113 H 0 0 N N N 6.141 118.140 -14.296 -0.177 -3.086 -2.734 H113 PLK 28 PLK H12 H12 H 0 1 N N N 8.203 117.844 -12.035 -0.250 -2.005 -0.504 H12 PLK 29 PLK H131 H131 H 0 0 N N N 8.758 115.657 -12.995 -0.330 -5.054 -0.387 H131 PLK 30 PLK H132 H132 H 0 0 N N N 7.669 115.996 -14.383 -1.127 -3.950 0.760 H132 PLK 31 PLK H133 H133 H 0 0 N N N 9.120 117.019 -14.109 -1.655 -4.002 -0.940 H133 PLK 32 PLK H141 H141 H 0 0 N N N 5.770 117.385 -11.480 1.077 -3.079 1.354 H141 PLK 33 PLK H142 H142 H 0 0 N N N 5.868 116.016 -12.669 1.956 -4.017 0.122 H142 PLK 34 PLK H15 H15 H 0 1 N N N 7.559 114.828 -11.148 2.666 -1.886 -0.963 H15 PLK 35 PLK H161 H161 H 0 0 N N N 5.807 114.942 -9.158 3.290 -1.964 2.022 H161 PLK 36 PLK H162 H162 H 0 0 N N N 4.984 116.231 -10.119 4.062 -3.004 0.801 H162 PLK 37 PLK H11 H11 H 0 1 N N N 8.861 115.763 -9.983 0.903 -0.817 1.056 H11 PLK 38 PLK HA HA H 0 1 N N N 3.245 113.630 -11.627 6.325 -0.132 1.081 HA PLK 39 PLK H211 H211 H 0 0 N N N 6.749 116.986 -8.436 1.981 0.133 -1.518 H211 PLK 40 PLK H212 H212 H 0 0 N N N 7.821 115.567 -8.018 0.386 -0.618 -1.271 H212 PLK 41 PLK H21 H21 H 0 1 N N N 11.499 117.646 -9.163 2.880 2.523 -1.722 H21 PLK 42 PLK H251 H251 H 0 0 N N N 12.683 119.632 -6.783 1.632 5.413 -1.115 H251 PLK 43 PLK H252 H252 H 0 0 N N N 12.802 118.028 -7.583 1.266 5.655 0.611 H252 PLK 44 PLK H253 H253 H 0 0 N N N 12.264 119.463 -8.521 2.682 4.690 0.127 H253 PLK 45 PLK H26 H26 H 0 1 N N N 8.618 119.368 -4.783 -2.300 2.839 0.443 H26 PLK 46 PLK H281 H281 H 0 0 N N N 6.529 118.564 -5.155 -1.684 -0.172 -1.125 H281 PLK 47 PLK H282 H282 H 0 0 N N N 6.049 117.995 -6.789 -1.296 -0.453 0.589 H282 PLK 48 PLK H1P H1P H 0 1 N N N 3.735 116.354 -4.049 -6.300 -0.149 0.991 H1P PLK 49 PLK H2P H2P H 0 1 N N N 4.702 114.852 -7.239 -4.783 -0.300 -1.773 H2P PLK 50 # # 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 PLK C11 C12 SING N N 1 PLK C12 C13 SING N N 2 PLK C12 C14 SING N N 3 PLK C14 C15 SING N N 4 PLK C15 C16 SING N N 5 PLK C15 N11 SING N N 6 PLK C16 C17 SING N N 7 PLK C17 O11 SING N N 8 PLK C17 O12 DOUB N N 9 PLK N11 C21 SING N N 10 PLK C21 C22 SING N N 11 PLK C22 C23 SING Y N 12 PLK C22 C27 DOUB Y N 13 PLK C23 O21 SING N N 14 PLK C23 C24 DOUB Y N 15 PLK C24 C25 SING N N 16 PLK C24 N21 SING Y N 17 PLK N21 C26 DOUB Y N 18 PLK C26 C27 SING Y N 19 PLK C27 C28 SING N N 20 PLK C28 O22 SING N N 21 PLK O22 P SING N N 22 PLK P O1P SING N N 23 PLK P O2P SING N N 24 PLK P O3P DOUB N N 25 PLK C11 H111 SING N N 26 PLK C11 H112 SING N N 27 PLK C11 H113 SING N N 28 PLK C12 H12 SING N N 29 PLK C13 H131 SING N N 30 PLK C13 H132 SING N N 31 PLK C13 H133 SING N N 32 PLK C14 H141 SING N N 33 PLK C14 H142 SING N N 34 PLK C15 H15 SING N N 35 PLK C16 H161 SING N N 36 PLK C16 H162 SING N N 37 PLK N11 H11 SING N N 38 PLK O11 HA SING N N 39 PLK C21 H211 SING N N 40 PLK C21 H212 SING N N 41 PLK O21 H21 SING N N 42 PLK C25 H251 SING N N 43 PLK C25 H252 SING N N 44 PLK C25 H253 SING N N 45 PLK C26 H26 SING N N 46 PLK C28 H281 SING N N 47 PLK C28 H282 SING N N 48 PLK O1P H1P SING N N 49 PLK O2P H2P SING N N 50 # # 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 PLK SMILES ACDLabs 12.01 "O=C(O)CC(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC(C)C" PLK SMILES_CANONICAL CACTVS 3.370 "CC(C)C[C@H](CC(O)=O)NCc1c(O)c(C)ncc1CO[P](O)(O)=O" PLK SMILES CACTVS 3.370 "CC(C)C[CH](CC(O)=O)NCc1c(O)c(C)ncc1CO[P](O)(O)=O" PLK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](CC(C)C)CC(=O)O)O" PLK SMILES "OpenEye OEToolkits" 1.7.2 "Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CC(C)C)CC(=O)O)O" PLK InChI InChI 1.03 "InChI=1S/C15H25N2O7P/c1-9(2)4-12(5-14(18)19)17-7-13-11(8-24-25(21,22)23)6-16-10(3)15(13)20/h6,9,12,17,20H,4-5,7-8H2,1-3H3,(H,18,19)(H2,21,22,23)/t12-/m1/s1" PLK InChIKey InChI 1.03 YMKBKDGGJWGJOL-GFCCVEGCSA-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 PLK "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-5-methylhexanoic acid" PLK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(3R)-5-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]hexanoic 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 PLK "Create component" 2011-05-30 EBI PLK "Modify aromatic_flag" 2011-06-04 RCSB PLK "Modify descriptor" 2011-06-04 RCSB PLK "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PLK _pdbx_chem_comp_synonyms.name R-3-amino-5-methylhexanoicacid-pyridoxal-5p-phosphate _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##