data_PDA # _chem_comp.id PDA _chem_comp.name "2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-PROPIONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H17 N2 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PYRIDOXYL-ALANINE-5-PHOSPHATE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 320.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PDA _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 1ELU _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 PDA N N N 0 1 N N N -32.096 7.931 -21.042 -0.869 0.148 1.991 N PDA 1 PDA N1 N1 N 0 1 Y N N -34.714 9.516 -25.193 3.608 0.630 -0.016 N1 PDA 2 PDA C2 C2 C 0 1 Y N N -33.695 10.134 -24.416 3.541 0.325 1.264 C2 PDA 3 PDA C2A C2A C 0 1 N N N -33.237 11.473 -24.966 4.743 0.542 2.146 C2A PDA 4 PDA C3 C3 C 0 1 Y N N -33.202 9.466 -23.172 2.376 -0.194 1.807 C3 PDA 5 PDA O3A O3A O 0 1 N N N -32.373 10.086 -22.358 2.311 -0.507 3.128 O3A PDA 6 PDA C4 C4 C 0 1 Y N N -33.765 8.160 -22.788 1.273 -0.389 0.981 C4 PDA 7 PDA C4A C4A C 0 1 N N N -33.223 7.465 -21.712 -0.012 -0.951 1.530 C4A PDA 8 PDA C5 C5 C 0 1 Y N N -34.833 7.580 -23.648 1.389 -0.061 -0.359 C5 PDA 9 PDA C5A C5A C 0 1 N N N -35.525 6.206 -23.345 0.223 -0.254 -1.294 C5A PDA 10 PDA OP4 OP4 O 0 1 N N N -36.438 6.256 -22.272 0.592 0.168 -2.608 OP4 PDA 11 PDA P P P 0 1 N N N -37.663 5.255 -22.237 -0.692 -0.064 -3.550 P PDA 12 PDA OP1 OP1 O 0 1 N N N -37.280 3.903 -21.761 -1.828 0.734 -3.041 OP1 PDA 13 PDA OP2 OP2 O 0 1 N N N -38.208 5.121 -23.620 -0.345 0.392 -5.054 OP2 PDA 14 PDA OP3 OP3 O 0 1 N N N -38.551 5.943 -21.326 -1.087 -1.625 -3.541 OP3 PDA 15 PDA C6 C6 C 0 1 Y N N -35.289 8.295 -24.851 2.582 0.456 -0.826 C6 PDA 16 PDA CA CA C 0 1 N N S -31.469 7.238 -20.004 -2.099 -0.463 2.511 CA PDA 17 PDA CB CB C 0 1 N N N -31.752 5.875 -19.664 -1.930 -0.760 4.003 CB PDA 18 PDA C C C 0 1 N N N -30.487 7.963 -19.268 -3.254 0.484 2.316 C PDA 19 PDA O O O 0 1 N N N -29.765 7.377 -18.312 -4.486 0.133 2.719 O PDA 20 PDA OXT OXT O 0 1 N N N -30.329 9.227 -19.550 -3.072 1.560 1.797 OXT PDA 21 PDA HN HN H 0 1 N N N -32.318 8.862 -20.690 -1.132 0.675 1.171 HN PDA 22 PDA H2A1 1H2A H 0 0 N N N -32.438 11.957 -24.357 5.359 -0.356 2.149 H2A1 PDA 23 PDA H2A2 2H2A H 0 0 N N N -32.915 11.372 -26.028 5.327 1.381 1.765 H2A2 PDA 24 PDA H2A3 3H2A H 0 0 N N N -34.103 12.161 -25.097 4.414 0.760 3.162 H2A3 PDA 25 PDA HOA HOA H 0 1 N N N -32.059 9.661 -21.567 2.592 -1.429 3.211 HOA PDA 26 PDA H4A1 1H4A H 0 0 N N N -33.017 6.421 -22.045 0.208 -1.614 2.367 H4A1 PDA 27 PDA H4A2 2H4A H 0 0 N N N -34.031 7.311 -20.959 -0.527 -1.510 0.749 H4A2 PDA 28 PDA H5A1 1H5A H 0 0 N N N -36.016 5.802 -24.261 -0.053 -1.308 -1.316 H5A1 PDA 29 PDA H5A2 2H5A H 0 0 N N N -34.762 5.410 -23.176 -0.623 0.337 -0.946 H5A2 PDA 30 PDA HO2 HO2 H 0 1 N N N -38.943 4.520 -23.599 -1.139 0.236 -5.584 HO2 PDA 31 PDA HO3 HO3 H 0 1 N N N -39.286 5.342 -21.305 -0.322 -2.109 -3.880 HO3 PDA 32 PDA H6 H6 H 0 1 N N N -36.081 7.906 -25.512 2.677 0.719 -1.870 H6 PDA 33 PDA HA HA H 0 1 N N N -32.153 6.374 -20.172 -2.297 -1.392 1.976 HA PDA 34 PDA HB1 1HB H 0 1 N N N -31.251 5.321 -18.835 -1.732 0.167 4.538 HB1 PDA 35 PDA HB2 2HB H 0 1 N N N -32.850 5.803 -19.488 -2.842 -1.215 4.389 HB2 PDA 36 PDA HB3 3HB H 0 1 N N N -31.613 5.271 -20.591 -1.094 -1.446 4.144 HB3 PDA 37 PDA HO HO H 0 1 N N N -29.110 7.860 -17.821 -5.227 0.742 2.594 HO PDA 38 # # 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 PDA N C4A SING N N 1 PDA N CA SING N N 2 PDA N HN SING N N 3 PDA N1 C2 DOUB Y N 4 PDA N1 C6 SING Y N 5 PDA C2 C2A SING N N 6 PDA C2 C3 SING Y N 7 PDA C2A H2A1 SING N N 8 PDA C2A H2A2 SING N N 9 PDA C2A H2A3 SING N N 10 PDA C3 O3A SING N N 11 PDA C3 C4 DOUB Y N 12 PDA O3A HOA SING N N 13 PDA C4 C4A SING N N 14 PDA C4 C5 SING Y N 15 PDA C4A H4A1 SING N N 16 PDA C4A H4A2 SING N N 17 PDA C5 C5A SING N N 18 PDA C5 C6 DOUB Y N 19 PDA C5A OP4 SING N N 20 PDA C5A H5A1 SING N N 21 PDA C5A H5A2 SING N N 22 PDA OP4 P SING N N 23 PDA P OP1 DOUB N N 24 PDA P OP2 SING N N 25 PDA P OP3 SING N N 26 PDA OP2 HO2 SING N N 27 PDA OP3 HO3 SING N N 28 PDA C6 H6 SING N N 29 PDA CA CB SING N N 30 PDA CA C SING N N 31 PDA CA HA SING N N 32 PDA CB HB1 SING N N 33 PDA CB HB2 SING N N 34 PDA CB HB3 SING N N 35 PDA C O SING N N 36 PDA C OXT DOUB N N 37 PDA O HO SING N N 38 # # 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 PDA SMILES ACDLabs 10.04 "O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C" PDA SMILES_CANONICAL CACTVS 3.341 "C[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O" PDA SMILES CACTVS 3.341 "C[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O" PDA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)C(=O)O)O" PDA SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)C(=O)O)O" PDA InChI InChI 1.03 "InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m0/s1" PDA InChIKey InChI 1.03 WACJCHFWJNNBPR-ZETCQYMHSA-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 PDA "SYSTEMATIC NAME" ACDLabs 10.04 "N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-alanine" PDA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]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 PDA "Create component" 1999-07-08 EBI PDA "Modify descriptor" 2011-06-04 RCSB PDA "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PDA _pdbx_chem_comp_synonyms.name PYRIDOXYL-ALANINE-5-PHOSPHATE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##