data_PXP # _chem_comp.id PXP _chem_comp.name "PYRIDOXINE-5'-PHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H12 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-12-12 _chem_comp.pdbx_modified_date 2011-06-04 _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 249.158 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PXP _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 1HO4 _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 PXP N1 N1 N 0 1 Y N N 33.933 12.267 30.160 2.011 -0.219 2.096 N1 PXP 1 PXP C2 C2 C 0 1 Y N N 34.582 13.475 30.425 1.220 -0.069 3.140 C2 PXP 2 PXP C2A C2A C 0 1 N N N 35.249 13.704 31.777 1.796 -0.155 4.530 C2A PXP 3 PXP C3 C3 C 0 1 Y N N 34.627 14.454 29.439 -0.136 0.160 2.973 C3 PXP 4 PXP O3 O3 O 0 1 N N N 35.256 15.662 29.661 -0.948 0.313 4.053 O3 PXP 5 PXP C4 C4 C 0 1 Y N N 34.018 14.219 28.198 -0.654 0.242 1.684 C4 PXP 6 PXP C4A C4A C 0 1 N N N 34.080 15.275 27.162 -2.122 0.497 1.457 C4A PXP 7 PXP O4A O4A O 0 1 N N N 33.327 16.304 27.655 -2.818 -0.749 1.399 O4A PXP 8 PXP C5 C5 C 0 1 Y N N 33.363 13.005 27.937 0.211 0.079 0.615 C5 PXP 9 PXP C6 C6 C 0 1 Y N N 33.325 12.026 28.939 1.551 -0.153 0.862 C6 PXP 10 PXP C5A C5A C 0 1 N N N 32.664 12.686 26.597 -0.301 0.153 -0.799 C5A PXP 11 PXP O4P O4P O 0 1 N N N 31.388 12.293 26.996 0.781 -0.047 -1.709 O4P PXP 12 PXP P P P 0 1 N N N 30.222 11.774 26.155 0.164 0.044 -3.194 P PXP 13 PXP O1P O1P O 0 1 N N N 30.582 10.360 26.221 -0.449 1.376 -3.392 O1P PXP 14 PXP O2P O2P O 0 1 N N N 30.490 12.503 24.787 1.336 -0.173 -4.276 O2P PXP 15 PXP O3P O3P O 0 1 N N N 28.885 12.070 26.602 -0.956 -1.095 -3.380 O3P PXP 16 PXP H2A1 1H2A H 0 0 N N N 35.767 14.668 31.988 2.113 0.836 4.854 H2A1 PXP 17 PXP H2A2 2H2A H 0 0 N N N 34.492 13.527 32.577 1.039 -0.537 5.215 H2A2 PXP 18 PXP H2A3 3H2A H 0 0 N N N 35.966 12.870 31.960 2.655 -0.827 4.527 H2A3 PXP 19 PXP HO3 HO3 H 0 1 N N N 35.286 16.331 28.987 -1.277 -0.566 4.282 HO3 PXP 20 PXP H4A1 1H4A H 0 0 N N N 35.117 15.570 26.881 -2.518 1.096 2.276 H4A1 PXP 21 PXP H4A2 2H4A H 0 0 N N N 33.765 14.931 26.149 -2.256 1.032 0.516 H4A2 PXP 22 PXP HOA4 4HOA H 0 0 N N N 33.366 16.981 26.990 -3.751 -0.542 1.253 HOA4 PXP 23 PXP H6 H6 H 0 1 N N N 32.815 11.063 28.766 2.231 -0.281 0.033 H6 PXP 24 PXP H5A1 1H5A H 0 0 N N N 32.684 13.515 25.852 -1.053 -0.620 -0.954 H5A1 PXP 25 PXP H5A2 2H5A H 0 0 N N N 33.199 11.947 25.956 -0.746 1.132 -0.973 H5A2 PXP 26 PXP HOP2 2HOP H 0 0 N N N 29.765 12.180 24.264 0.925 -0.110 -5.149 HOP2 PXP 27 PXP HOP3 3HOP H 0 0 N N N 28.160 11.747 26.079 -0.516 -1.945 -3.243 HOP3 PXP 28 # 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 PXP N1 C2 DOUB Y N 1 PXP N1 C6 SING Y N 2 PXP C2 C2A SING N N 3 PXP C2 C3 SING Y N 4 PXP C2A H2A1 SING N N 5 PXP C2A H2A2 SING N N 6 PXP C2A H2A3 SING N N 7 PXP C3 O3 SING N N 8 PXP C3 C4 DOUB Y N 9 PXP O3 HO3 SING N N 10 PXP C4 C4A SING N N 11 PXP C4 C5 SING Y N 12 PXP C4A O4A SING N N 13 PXP C4A H4A1 SING N N 14 PXP C4A H4A2 SING N N 15 PXP O4A HOA4 SING N N 16 PXP C5 C6 DOUB Y N 17 PXP C5 C5A SING N N 18 PXP C6 H6 SING N N 19 PXP C5A O4P SING N N 20 PXP C5A H5A1 SING N N 21 PXP C5A H5A2 SING N N 22 PXP O4P P SING N N 23 PXP P O1P DOUB N N 24 PXP P O2P SING N N 25 PXP P O3P SING N N 26 PXP O2P HOP2 SING N N 27 PXP O3P HOP3 SING N N 28 # 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 PXP SMILES ACDLabs 10.04 "O=P(O)(O)OCc1cnc(c(O)c1CO)C" PXP SMILES_CANONICAL CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(CO)c1O" PXP SMILES CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(CO)c1O" PXP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)CO)O" PXP SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)CO)O" PXP InChI InChI 1.03 "InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)" PXP InChIKey InChI 1.03 WHOMFKWHIQZTHY-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 PXP "SYSTEMATIC NAME" ACDLabs 10.04 "[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate" PXP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[5-hydroxy-4-(hydroxymethyl)-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 PXP "Create component" 2000-12-12 RCSB PXP "Modify descriptor" 2011-06-04 RCSB #