data_P70 # _chem_comp.id P70 _chem_comp.name "(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-phenylalanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 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 2018-06-22 _chem_comp.pdbx_modified_date 2018-10-05 _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 394.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P70 _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 6DUR _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 P70 C02 C1 C 0 1 N N N 82.816 -46.010 19.226 3.626 -0.118 -2.471 C02 P70 1 P70 C03 C2 C 0 1 N N S 82.313 -45.872 17.600 2.918 0.475 -1.280 C03 P70 2 P70 C05 C3 C 0 1 N N N 80.171 -44.640 16.790 0.783 -0.342 -0.584 C05 P70 3 P70 C06 C4 C 0 1 Y N N 79.007 -43.757 17.036 -0.084 -1.365 0.033 C06 P70 4 P70 C07 C5 C 0 1 Y N N 78.356 -43.861 18.397 0.454 -2.561 0.535 C07 P70 5 P70 C08 C6 C 0 1 Y N N 77.189 -42.941 18.672 -0.402 -3.492 1.106 C08 P70 6 P70 C09 C7 C 0 1 N N N 76.444 -42.921 20.036 0.157 -4.781 1.650 C09 P70 7 P70 C11 C8 C 0 1 Y N N 77.418 -42.016 16.475 -2.240 -2.150 0.723 C11 P70 8 P70 C12 C9 C 0 1 Y N N 78.516 -42.818 16.125 -1.467 -1.168 0.140 C12 P70 9 P70 C13 C10 C 0 1 N N N 79.108 -42.658 14.686 -2.100 0.098 -0.375 C13 P70 10 P70 C20 C11 C 0 1 N N N 83.418 -45.424 16.625 3.952 0.951 -0.257 C20 P70 11 P70 C21 C12 C 0 1 Y N N 84.407 -44.346 17.084 3.250 1.654 0.876 C21 P70 12 P70 C22 C13 C 0 1 Y N N 84.210 -42.969 16.823 3.022 3.016 0.810 C22 P70 13 P70 C23 C14 C 0 1 Y N N 85.135 -41.995 17.236 2.378 3.660 1.849 C23 P70 14 P70 C24 C15 C 0 1 Y N N 86.301 -42.365 17.916 1.963 2.943 2.955 C24 P70 15 P70 C25 C16 C 0 1 Y N N 86.527 -43.718 18.173 2.190 1.581 3.022 C25 P70 16 P70 C26 C17 C 0 1 Y N N 85.596 -44.685 17.759 2.830 0.936 1.980 C26 P70 17 P70 N04 N1 N 0 1 N N N 81.083 -45.007 17.659 2.058 -0.540 -0.668 N04 P70 18 P70 N10 N2 N 0 1 Y N N 76.797 -42.081 17.738 -1.697 -3.263 1.178 N10 P70 19 P70 O01 O1 O 0 1 N N N 82.058 -45.585 20.099 4.477 0.632 -3.188 O01 P70 20 P70 O14 O2 O 0 1 N N N 78.781 -43.811 13.919 -3.510 0.052 -0.148 O14 P70 21 P70 O16 O3 O 0 1 N N N 79.088 -45.410 12.089 -4.521 1.383 -2.177 O16 P70 22 P70 O17 O4 O 0 1 N N N 81.081 -44.785 13.618 -5.993 0.912 -0.051 O17 P70 23 P70 O18 O5 O 0 1 N N N 80.229 -43.056 11.934 -4.043 2.513 0.029 O18 P70 24 P70 O19 O6 O 0 1 N N N 78.735 -44.648 19.287 1.787 -2.802 0.463 O19 P70 25 P70 O27 O7 O 0 1 N N N 83.921 -46.564 19.261 3.432 -1.271 -2.777 O27 P70 26 P70 P15 P1 P 0 1 N N N 79.899 -44.270 12.808 -4.507 1.243 -0.574 P15 P70 27 P70 H031 H1 H 0 0 N N N 82.000 -46.883 17.300 2.310 1.320 -1.602 H031 P70 28 P70 H051 H2 H 0 0 N N N 80.281 -45.023 15.786 0.352 0.572 -0.965 H051 P70 29 P70 H091 H4 H 0 0 N N N 75.659 -42.150 20.015 0.421 -4.648 2.700 H091 P70 30 P70 H093 H5 H 0 0 N N N 75.987 -43.905 20.218 -0.592 -5.569 1.561 H093 P70 31 P70 H092 H6 H 0 0 N N N 77.159 -42.694 20.841 1.046 -5.059 1.084 H092 P70 32 P70 H111 H7 H 0 0 N N N 77.033 -41.320 15.745 -3.307 -2.007 0.804 H111 P70 33 P70 H131 H9 H 0 0 N N N 80.201 -42.553 14.747 -1.676 0.956 0.147 H131 P70 34 P70 H132 H10 H 0 0 N N N 78.680 -41.764 14.209 -1.908 0.193 -1.444 H132 P70 35 P70 H202 H11 H 0 0 N N N 82.919 -45.043 15.722 4.501 0.093 0.132 H202 P70 36 P70 H201 H12 H 0 0 N N N 84.007 -46.317 16.369 4.647 1.640 -0.737 H201 P70 37 P70 H221 H13 H 0 0 N N N 83.323 -42.658 16.291 3.347 3.576 -0.055 H221 P70 38 P70 H231 H14 H 0 0 N N N 84.945 -40.953 17.027 2.201 4.724 1.798 H231 P70 39 P70 H241 H15 H 0 0 N N N 87.012 -41.618 18.236 1.460 3.447 3.768 H241 P70 40 P70 H251 H16 H 0 0 N N N 87.423 -44.023 18.693 1.865 1.021 3.886 H251 P70 41 P70 H261 H17 H 0 0 N N N 85.799 -45.725 17.966 3.004 -0.129 2.030 H261 P70 42 P70 H4 H20 H 0 1 N N N 82.443 -45.736 20.954 4.911 0.207 -3.940 H4 P70 43 P70 H5 H21 H 0 1 N N N 78.921 -45.160 11.188 -4.815 0.586 -2.639 H5 P70 44 P70 H6 H22 H 0 1 N N N 81.845 -44.250 13.439 -6.648 1.588 -0.272 H6 P70 45 P70 H1 H19 H 0 1 N N N 78.186 -44.545 20.056 2.285 -2.490 1.231 H1 P70 46 # 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 P70 O18 P15 DOUB N N 1 P70 O16 P15 SING N N 2 P70 P15 O17 SING N N 3 P70 P15 O14 SING N N 4 P70 O14 C13 SING N N 5 P70 C13 C12 SING N N 6 P70 C12 C11 DOUB Y N 7 P70 C12 C06 SING Y N 8 P70 C11 N10 SING Y N 9 P70 C20 C21 SING N N 10 P70 C20 C03 SING N N 11 P70 C05 C06 SING N N 12 P70 C05 N04 DOUB N N 13 P70 C22 C21 DOUB Y N 14 P70 C22 C23 SING Y N 15 P70 C06 C07 DOUB Y N 16 P70 C21 C26 SING Y N 17 P70 C23 C24 DOUB Y N 18 P70 C03 N04 SING N N 19 P70 C03 C02 SING N N 20 P70 N10 C08 DOUB Y N 21 P70 C26 C25 DOUB Y N 22 P70 C24 C25 SING Y N 23 P70 C07 C08 SING Y N 24 P70 C07 O19 SING N N 25 P70 C08 C09 SING N N 26 P70 C02 O27 DOUB N N 27 P70 C02 O01 SING N N 28 P70 C03 H031 SING N N 29 P70 C05 H051 SING N N 30 P70 C09 H091 SING N N 31 P70 C09 H093 SING N N 32 P70 C09 H092 SING N N 33 P70 C11 H111 SING N N 34 P70 C13 H131 SING N N 35 P70 C13 H132 SING N N 36 P70 C20 H202 SING N N 37 P70 C20 H201 SING N N 38 P70 C22 H221 SING N N 39 P70 C23 H231 SING N N 40 P70 C24 H241 SING N N 41 P70 C25 H251 SING N N 42 P70 C26 H261 SING N N 43 P70 O01 H4 SING N N 44 P70 O16 H5 SING N N 45 P70 O17 H6 SING N N 46 P70 O19 H1 SING N N 47 # 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 P70 SMILES ACDLabs 12.01 "C(=O)(O)C(\N=C\c1c(c(C)ncc1COP(O)(O)=O)O)Cc2ccccc2" P70 InChI InChI 1.03 "InChI=1S/C17H19N2O7P/c1-11-16(20)14(13(8-18-11)10-26-27(23,24)25)9-19-15(17(21)22)7-12-5-3-2-4-6-12/h2-6,8-9,15,20H,7,10H2,1H3,(H,21,22)(H2,23,24,25)/b19-9+/t15-/m0/s1" P70 InChIKey InChI 1.03 HMZRFMUDSWAGSO-OMPOGXFXSA-N P70 SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](Cc2ccccc2)C(O)=O)c1O" P70 SMILES CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](Cc2ccccc2)C(O)=O)c1O" P70 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](Cc2ccccc2)C(=O)O)O" P70 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(Cc2ccccc2)C(=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 P70 "SYSTEMATIC NAME" ACDLabs 12.01 "(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-phenylalanine" P70 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-phenyl-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 P70 "Create component" 2018-06-22 RCSB P70 "Initial release" 2018-10-10 RCSB #