data_PLP # _chem_comp.id PLP _chem_comp.name "PYRIDOXAL-5'-PHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "VITAMIN B6 Phosphate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2024-09-27 _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 247.142 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PLP _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 7ODC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm N # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 PLP N1 N1 N 0 1 Y N N N N N -14.333 14.052 -8.386 2.053 -0.012 1.991 N1 PLP 1 PLP C2 C2 C 0 1 Y N N N N N -13.067 14.164 -7.932 1.286 -0.008 3.060 C2 PLP 2 PLP C2A C2A C 0 1 N N N N N N -12.523 15.554 -7.674 1.916 -0.021 4.429 C2A PLP 3 PLP C3 C3 C 0 1 Y N N N N N -12.313 12.990 -7.718 -0.098 0.002 2.942 C3 PLP 4 PLP O3 O3 O 0 1 N N N N N N -11.053 13.159 -7.240 -0.884 0.007 4.047 O3 PLP 5 PLP C4 C4 C 0 1 Y N N N N N -12.869 11.745 -7.941 -0.668 0.020 1.657 C4 PLP 6 PLP C4A C4A C 0 1 N N N N N N -12.000 10.575 -8.113 -2.129 0.039 1.476 C4A PLP 7 PLP O4A O4A O 0 1 N Y N N N N -10.848 10.748 -8.789 -2.859 0.043 2.444 O4A PLP 8 PLP C5 C5 C 0 1 Y N N N N N -14.205 11.723 -8.428 0.195 0.015 0.553 C5 PLP 9 PLP C6 C6 C 0 1 Y N N N N N -14.909 12.852 -8.636 1.557 -0.001 0.769 C6 PLP 10 PLP C5A C5A C 0 1 N N N N N N -14.854 10.340 -8.684 -0.356 0.027 -0.849 C5A PLP 11 PLP O4P O4P O 0 1 N N N N N N -14.955 9.680 -7.404 0.722 0.018 -1.785 O4P PLP 12 PLP P P P 0 1 N N N N N N -15.917 8.413 -7.177 0.064 0.032 -3.254 P PLP 13 PLP O1P O1P O 0 1 N N N N N N -15.467 7.408 -8.239 -0.759 1.251 -3.414 O1P PLP 14 PLP O2P O2P O 0 1 N N N N N N -15.685 7.981 -5.762 1.229 0.023 -4.365 O2P PLP 15 PLP O3P O3P O 0 1 N N N N N N -17.279 8.894 -7.418 -0.863 -1.270 -3.439 O3P PLP 16 PLP H2A1 1H2A H 0 0 N N N N N N -11.477 15.646 -7.298 2.080 1.003 4.763 H2A1 PLP 17 PLP H2A2 2H2A H 0 0 N N N N N N -12.634 16.167 -8.598 1.254 -0.530 5.129 H2A2 PLP 18 PLP H2A3 3H2A H 0 0 N N N N N N -13.209 16.091 -6.978 2.871 -0.545 4.384 H2A3 PLP 19 PLP HO3 HO3 H 0 1 N N N N N N -10.545 12.368 -7.096 -1.061 -0.917 4.268 HO3 PLP 20 PLP H4A H4A H 0 1 N N N N N N -12.213 9.561 -7.732 -2.550 0.048 0.482 H4A PLP 21 PLP H6 H6 H 0 1 N N N N N N -15.946 12.794 -9.007 2.229 -0.005 -0.076 H6 PLP 22 PLP H5A1 1H5A H 0 0 N N N N N N -15.828 10.405 -9.221 -0.978 -0.854 -1.002 H5A1 PLP 23 PLP H5A2 2H5A H 0 0 N N N N N N -14.311 9.735 -9.447 -0.957 0.925 -0.995 H5A2 PLP 24 PLP HOP2 2HOP H 0 0 N N N N N N -16.253 7.232 -5.627 0.793 0.031 -5.228 HOP2 PLP 25 PLP HOP3 3HOP H 0 0 N N N N N N -17.847 8.145 -7.283 -0.289 -2.040 -3.327 HOP3 PLP 26 # 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 PLP N1 C2 DOUB Y N 1 PLP N1 C6 SING Y N 2 PLP C2 C2A SING N N 3 PLP C2 C3 SING Y N 4 PLP C2A H2A1 SING N N 5 PLP C2A H2A2 SING N N 6 PLP C2A H2A3 SING N N 7 PLP C3 O3 SING N N 8 PLP C3 C4 DOUB Y N 9 PLP O3 HO3 SING N N 10 PLP C4 C4A SING N N 11 PLP C4 C5 SING Y N 12 PLP C4A O4A DOUB N N 13 PLP C4A H4A SING N N 14 PLP C5 C6 DOUB Y N 15 PLP C5 C5A SING N N 16 PLP C6 H6 SING N N 17 PLP C5A O4P SING N N 18 PLP C5A H5A1 SING N N 19 PLP C5A H5A2 SING N N 20 PLP O4P P SING N N 21 PLP P O1P DOUB N N 22 PLP P O2P SING N N 23 PLP P O3P SING N N 24 PLP O2P HOP2 SING N N 25 PLP O3P HOP3 SING N N 26 # 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 PLP SMILES ACDLabs 10.04 "O=P(O)(O)OCc1cnc(c(O)c1C=O)C" PLP SMILES_CANONICAL CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O" PLP SMILES CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O" PLP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O" PLP SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O" PLP InChI InChI 1.03 "InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)" PLP InChIKey InChI 1.03 NGVDGCNFYWLIFO-UHFFFAOYSA-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 PLP "SYSTEMATIC NAME" ACDLabs 10.04 "(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate" PLP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5-hydroxy-4-methanoyl-6-methyl-pyridin-3-yl)methyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PLP "Create component" 1999-07-08 RCSB PLP "Modify descriptor" 2011-06-04 RCSB PLP "Modify synonyms" 2021-03-01 PDBE PLP "Modify PCM" 2024-09-27 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PLP _pdbx_chem_comp_synonyms.name "VITAMIN B6 Phosphate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #