data_X04 # _chem_comp.id X04 _chem_comp.name "(2-AMINO-4-FORMYL-5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N2 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "6-AMINO-PYRIDOXAL-5'-PHOSPHATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-10-27 _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 262.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X04 _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 1O69 _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 X04 P P P 0 1 N N N 57.030 53.838 -7.792 -0.025 -0.157 -3.152 P X04 1 X04 OP1 OP1 O 0 1 N N N 55.525 54.296 -7.917 1.134 0.649 -3.590 OP1 X04 2 X04 OP2 OP2 O 0 1 N N N 57.571 52.997 -6.520 -0.116 -1.494 -4.044 OP2 X04 3 X04 OP3 OP3 O 0 1 N N N 57.511 53.347 -9.147 -1.375 0.700 -3.333 OP3 X04 4 X04 OP4 OP4 O 0 1 N N N 57.933 55.191 -7.845 0.152 -0.557 -1.603 OP4 X04 5 X04 C5A C5A C 0 1 N N N 57.545 56.248 -8.693 0.226 0.665 -0.867 C5A X04 6 X04 C5 C5 C 0 1 Y N N 58.489 57.402 -8.966 0.394 0.359 0.598 C5 X04 7 X04 C6 C6 C 0 1 Y N N 58.182 58.681 -8.485 1.661 0.226 1.150 C6 X04 8 X04 N2 N2 N 0 1 N N N 57.107 58.910 -7.719 2.783 0.376 0.338 N2 X04 9 X04 N1 N1 N 0 1 Y N N 58.967 59.737 -8.763 1.818 -0.043 2.436 N1 X04 10 X04 C2 C2 C 0 1 Y N N 60.086 59.611 -9.533 0.793 -0.195 3.250 C2 X04 11 X04 C2A C2A C 0 1 N N N 60.964 60.810 -9.806 1.039 -0.501 4.705 C2A X04 12 X04 C3 C3 C 0 1 Y N N 60.418 58.366 -10.032 -0.508 -0.084 2.785 C3 X04 13 X04 O3 O3 O 0 1 N N N 61.502 58.216 -10.777 -1.558 -0.244 3.631 O3 X04 14 X04 C4 C4 C 0 1 Y N N 59.622 57.266 -9.749 -0.724 0.206 1.425 C4 X04 15 X04 C4A C4A C 0 1 N N N 60.020 55.927 -10.324 -2.087 0.338 0.887 C4A X04 16 X04 O1 O1 O 0 1 N N N 60.659 55.095 -9.353 -3.044 0.202 1.619 O1 X04 17 X04 HP2 HP2 H 0 1 N N N 58.477 52.721 -6.444 -0.222 -1.211 -4.963 HP2 X04 18 X04 HP3 HP3 H 0 1 N N N 58.417 53.071 -9.071 -2.105 0.139 -3.037 HP3 X04 19 X04 H5A1 1H5A H 0 0 N N N 57.231 55.814 -9.671 -0.690 1.235 -1.016 H5A1 X04 20 X04 H5A2 2H5A H 0 0 N N N 56.583 56.665 -8.313 1.078 1.249 -1.216 H5A2 X04 21 X04 HN21 1HN2 H 0 0 N N N 56.883 59.841 -7.368 3.671 0.284 0.716 HN21 X04 22 X04 HN22 2HN2 H 0 0 N N N 57.154 58.279 -6.918 2.676 0.574 -0.605 HN22 X04 23 X04 H2A1 1H2A H 0 0 N N N 61.878 60.707 -10.435 1.114 0.431 5.264 H2A1 X04 24 X04 H2A2 2H2A H 0 0 N N N 60.329 61.617 -10.239 0.212 -1.094 5.096 H2A2 X04 25 X04 H2A3 3H2A H 0 0 N N N 61.259 61.257 -8.828 1.968 -1.061 4.807 H2A3 X04 26 X04 HO3 HO3 H 0 1 N N N 61.730 57.360 -11.120 -1.790 -1.182 3.614 HO3 X04 27 X04 H4A H4A H 0 1 N N N 59.858 55.587 -11.360 -2.235 0.557 -0.160 H4A X04 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 X04 P OP1 DOUB N N 1 X04 P OP2 SING N N 2 X04 P OP3 SING N N 3 X04 P OP4 SING N N 4 X04 OP2 HP2 SING N N 5 X04 OP3 HP3 SING N N 6 X04 OP4 C5A SING N N 7 X04 C5A C5 SING N N 8 X04 C5A H5A1 SING N N 9 X04 C5A H5A2 SING N N 10 X04 C5 C6 DOUB Y N 11 X04 C5 C4 SING Y N 12 X04 C6 N2 SING N N 13 X04 C6 N1 SING Y N 14 X04 N2 HN21 SING N N 15 X04 N2 HN22 SING N N 16 X04 N1 C2 DOUB Y N 17 X04 C2 C2A SING N N 18 X04 C2 C3 SING Y N 19 X04 C2A H2A1 SING N N 20 X04 C2A H2A2 SING N N 21 X04 C2A H2A3 SING N N 22 X04 C3 O3 SING N N 23 X04 C3 C4 DOUB Y N 24 X04 O3 HO3 SING N N 25 X04 C4 C4A SING N N 26 X04 C4A O1 DOUB N N 27 X04 C4A H4A 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 X04 SMILES ACDLabs 10.04 "O=Cc1c(O)c(nc(N)c1COP(=O)(O)O)C" X04 SMILES_CANONICAL CACTVS 3.341 "Cc1nc(N)c(CO[P](O)(O)=O)c(C=O)c1O" X04 SMILES CACTVS 3.341 "Cc1nc(N)c(CO[P](O)(O)=O)c(C=O)c1O" X04 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(c(n1)N)COP(=O)(O)O)C=O)O" X04 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(c(n1)N)COP(=O)(O)O)C=O)O" X04 InChI InChI 1.03 "InChI=1S/C8H11N2O6P/c1-4-7(12)5(2-11)6(8(9)10-4)3-16-17(13,14)15/h2,12H,3H2,1H3,(H2,9,10)(H2,13,14,15)" X04 InChIKey InChI 1.03 XHTUTGLXZYJZRY-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 X04 "SYSTEMATIC NAME" ACDLabs 10.04 "(2-amino-4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate" X04 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2-amino-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 X04 "Create component" 2003-10-27 RCSB X04 "Modify descriptor" 2011-06-04 RCSB X04 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id X04 _pdbx_chem_comp_synonyms.name "6-AMINO-PYRIDOXAL-5'-PHOSPHATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##