data_F0G # _chem_comp.id F0G _chem_comp.name "(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-alanine" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H15 N2 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PLP-Ala _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-22 _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 318.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F0G _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _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 F0G N1 N1 N 0 1 Y N N ? ? ? 0.682 -3.274 0.167 N1 F0G 1 F0G C2 C1 C 0 1 Y N N ? ? ? -0.632 -3.278 0.074 C2 F0G 2 F0G C2A C2 C 0 1 N N N ? ? ? -1.379 -4.585 0.142 C2A F0G 3 F0G C3 C3 C 0 1 Y N N ? ? ? -1.337 -2.093 -0.084 C3 F0G 4 F0G O3 O1 O 0 1 N N N ? ? ? -2.691 -2.103 -0.179 O3 F0G 5 F0G C4 C4 C 0 1 Y N N ? ? ? -0.625 -0.884 -0.145 C4 F0G 6 F0G C4A C5 C 0 1 N N N ? ? ? -1.328 0.403 -0.313 C4A F0G 7 F0G C5 C6 C 0 1 Y N N ? ? ? 0.770 -0.935 -0.041 C5 F0G 8 F0G C6 C7 C 0 1 Y N N ? ? ? 1.386 -2.159 0.115 C6 F0G 9 F0G C5A C8 C 0 1 N N N ? ? ? 1.587 0.329 -0.100 C5A F0G 10 F0G O4P O2 O 0 1 N N N ? ? ? 2.974 0.007 0.028 O4P F0G 11 F0G O1P O3 O 0 1 N N N ? ? ? 3.988 2.076 1.295 O1P F0G 12 F0G O2P O4 O 0 1 N N N ? ? ? 5.574 0.393 0.044 O2P F0G 13 F0G O3P O5 O 0 1 N N N ? ? ? 4.025 1.929 -1.225 O3P F0G 14 F0G N N2 N 0 1 N N N ? ? ? -2.617 0.428 -0.406 N F0G 15 F0G CA C9 C 0 1 N N S ? ? ? -3.315 1.706 -0.573 CA F0G 16 F0G C C10 C 0 1 N N N ? ? ? -4.263 1.914 0.580 C F0G 17 F0G CB C11 C 0 1 N N N ? ? ? -4.102 1.690 -1.884 CB F0G 18 F0G OXT O6 O 0 1 N Y N ? ? ? -5.014 3.026 0.639 OT1 F0G 19 F0G O O7 O 0 1 N N N ? ? ? -4.348 1.081 1.451 OT2 F0G 20 F0G P10 P1 P 0 1 N N N ? ? ? 4.138 1.119 0.009 P10 F0G 21 F0G H1 H1 H 0 1 N N N ? ? ? -1.631 -4.806 1.179 H1 F0G 22 F0G H2 H2 H 0 1 N N N ? ? ? -2.293 -4.512 -0.447 H2 F0G 23 F0G H3 H3 H 0 1 N N N ? ? ? -0.752 -5.383 -0.257 H3 F0G 24 F0G H4 H4 H 0 1 N N N ? ? ? -3.145 -2.025 0.671 H4 F0G 25 F0G H5 H5 H 0 1 N N N ? ? ? -0.765 1.323 -0.357 H5 F0G 26 F0G H6 H6 H 0 1 N N N ? ? ? 2.462 -2.206 0.196 H6 F0G 27 F0G H7 H7 H 0 1 N N N ? ? ? 1.417 0.828 -1.054 H7 F0G 28 F0G H8 H8 H 0 1 N N N ? ? ? 1.291 0.991 0.714 H8 F0G 29 F0G H9 H9 H 0 1 N N N ? ? ? 4.052 1.611 2.140 H9 F0G 30 F0G H10 H10 H 0 1 N N N ? ? ? 6.324 1.003 0.035 H10 F0G 31 F0G H11 H11 H 0 1 N N N ? ? ? -2.587 2.517 -0.595 H11 F0G 32 F0G H12 H12 H 0 1 N N N ? ? ? -3.416 1.539 -2.718 H12 F0G 33 F0G H13 H13 H 0 1 N N N ? ? ? -4.830 0.879 -1.862 H13 F0G 34 F0G H14 H14 H 0 1 N N N ? ? ? -4.621 2.641 -2.008 H14 F0G 35 F0G HXT H15 H 0 1 N Y N ? ? ? -5.607 3.115 1.397 H15 F0G 36 # # 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 F0G C2A C2 SING N N 1 F0G N1 C2 DOUB Y N 2 F0G N1 C6 SING Y N 3 F0G C2 C3 SING Y N 4 F0G C6 C5 DOUB Y N 5 F0G C3 O3 SING N N 6 F0G C3 C4 DOUB Y N 7 F0G C5 C4 SING Y N 8 F0G C5 C5A SING N N 9 F0G C4 C4A SING N N 10 F0G C5A O4P SING N N 11 F0G C4A N DOUB N N 12 F0G N CA SING N N 13 F0G O4P P10 SING N N 14 F0G O C DOUB N N 15 F0G O3P P10 DOUB N N 16 F0G CA C SING N N 17 F0G CA CB SING N N 18 F0G C OXT SING N N 19 F0G P10 O2P SING N N 20 F0G P10 O1P SING N N 21 F0G C2A H1 SING N N 22 F0G C2A H2 SING N N 23 F0G C2A H3 SING N N 24 F0G O3 H4 SING N N 25 F0G C4A H5 SING N N 26 F0G C6 H6 SING N N 27 F0G C5A H7 SING N N 28 F0G C5A H8 SING N N 29 F0G O1P H9 SING N N 30 F0G O2P H10 SING N N 31 F0G CA H11 SING N N 32 F0G CB H12 SING N N 33 F0G CB H13 SING N N 34 F0G CB H14 SING N N 35 F0G OXT HXT SING N N 36 # # 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 F0G SMILES ACDLabs 12.01 "n1c(c(O)c(\C=N\C(C(O)=O)C)c(COP(O)(O)=O)c1)C" F0G InChI InChI 1.03 "InChI=1S/C11H15N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,7,14H,5H2,1-2H3,(H,15,16)(H2,17,18,19)/b13-4+/t7-/m0/s1" F0G InChIKey InChI 1.03 UPOKXKNJCNHZTH-ASMSWWRESA-N F0G SMILES_CANONICAL CACTVS 3.385 "C[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O" F0G SMILES CACTVS 3.385 "C[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O" F0G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](C)C(=O)O)O" F0G SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)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 F0G "SYSTEMATIC NAME" ACDLabs 12.01 "(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-alanine" F0G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]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 F0G "Create component" 2018-02-22 RCSB F0G "Initial release" 2018-03-21 RCSB F0G "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id F0G _pdbx_chem_comp_synonyms.name PLP-Ala _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##