data_MPL # _chem_comp.id MPL _chem_comp.name "N-METHYL-PYRIDOXAL-5'-PHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 1999-07-08 _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 262.176 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MPL _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 1ASD _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 MPL P P P 0 1 N N N -135.239 3.766 68.312 -3.380 -0.090 -0.036 P MPL 1 MPL O1P O1P O 0 1 N N N -136.103 4.965 68.436 -3.558 0.827 -1.184 O1P MPL 2 MPL O2P O2P O 0 1 N N N -135.916 2.513 67.936 -4.405 -1.324 -0.171 O2P MPL 3 MPL O3P O3P O 0 1 N N N -134.164 3.581 69.335 -3.674 0.703 1.334 O3P MPL 4 MPL O4P O4P O 0 1 N N N -134.408 4.027 67.039 -1.870 -0.646 -0.021 O4P MPL 5 MPL C5A C5A C 0 1 N N N -134.397 5.282 66.431 -1.009 0.495 -0.019 C5A MPL 6 MPL C5 C5 C 0 1 Y N N -133.647 5.106 65.191 0.427 0.041 -0.006 C5 MPL 7 MPL N1 N1 N 1 1 Y N N -131.731 4.162 64.158 1.990 -1.715 0.008 N1 MPL 8 MPL C1 C1 C 0 1 N N N -130.647 3.345 64.307 2.262 -3.154 0.015 C1 MPL 9 MPL C6 C6 C 0 1 Y N N -132.528 4.319 65.233 0.736 -1.303 0.002 C6 MPL 10 MPL C2 C2 C 0 1 Y N N -132.061 4.786 62.961 3.004 -0.876 0.018 C2 MPL 11 MPL C2A C2A C 0 1 N N N -131.166 4.654 61.745 4.412 -1.411 0.031 C2A MPL 12 MPL C3 C3 C 0 1 Y N N -133.217 5.578 62.891 2.791 0.498 0.011 C3 MPL 13 MPL O3 O3 O 0 1 N N N -133.523 6.263 61.712 3.839 1.359 0.015 O3 MPL 14 MPL C4 C4 C 0 1 Y N N -134.031 5.703 64.023 1.470 0.979 -0.001 C4 MPL 15 MPL C4A C4A C 0 1 N N N -135.269 6.599 63.930 1.189 2.423 -0.010 C4A MPL 16 MPL O O O 0 1 N Y N -136.466 6.410 64.430 2.105 3.219 -0.006 O MPL 17 MPL HOP2 2HOP H 0 0 N N N -135.362 1.745 67.856 -5.296 -0.949 -0.176 HOP2 MPL 18 MPL HOP3 3HOP H 0 0 N N N -133.610 2.813 69.255 -3.547 0.071 2.055 HOP3 MPL 19 MPL H51 1H5 H 0 1 N N N -135.412 5.718 66.283 -1.208 1.098 0.867 H51 MPL 20 MPL H52 2H5 H 0 1 N N N -134.000 6.093 67.084 -1.194 1.091 -0.913 H52 MPL 21 MPL H11 1H1 H 0 1 N N N -129.987 3.215 63.417 2.333 -3.516 -1.011 H11 MPL 22 MPL H12 2H1 H 0 1 N N N -130.037 3.688 65.175 3.202 -3.343 0.533 H12 MPL 23 MPL H13 3H1 H 0 1 N N N -130.980 2.345 64.672 1.454 -3.674 0.529 H13 MPL 24 MPL H6 H6 H 0 1 N N N -132.259 3.793 66.164 -0.061 -2.031 -0.002 H6 MPL 25 MPL H21 1H2 H 0 1 N N N -131.430 5.154 60.784 4.744 -1.536 1.061 H21 MPL 26 MPL H22 2H2 H 0 1 N N N -130.138 4.976 62.033 4.440 -2.374 -0.479 H22 MPL 27 MPL H23 3H2 H 0 1 N N N -131.014 3.568 61.540 5.072 -0.710 -0.481 H23 MPL 28 MPL HO3 HO3 H 0 1 N N N -134.305 6.799 61.664 4.062 1.532 -0.910 HO3 MPL 29 MPL H H H 0 1 N N N -135.305 7.566 63.401 0.168 2.775 -0.019 H MPL 30 # 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 MPL P O1P DOUB N N 1 MPL P O2P SING N N 2 MPL P O3P SING N N 3 MPL P O4P SING N N 4 MPL O2P HOP2 SING N N 5 MPL O3P HOP3 SING N N 6 MPL O4P C5A SING N N 7 MPL C5A C5 SING N N 8 MPL C5A H51 SING N N 9 MPL C5A H52 SING N N 10 MPL C5 C6 SING Y N 11 MPL C5 C4 DOUB Y N 12 MPL N1 C1 SING N N 13 MPL N1 C6 DOUB Y N 14 MPL N1 C2 SING Y N 15 MPL C1 H11 SING N N 16 MPL C1 H12 SING N N 17 MPL C1 H13 SING N N 18 MPL C6 H6 SING N N 19 MPL C2 C2A SING N N 20 MPL C2 C3 DOUB Y N 21 MPL C2A H21 SING N N 22 MPL C2A H22 SING N N 23 MPL C2A H23 SING N N 24 MPL C3 O3 SING N N 25 MPL C3 C4 SING Y N 26 MPL O3 HO3 SING N N 27 MPL C4 C4A SING N N 28 MPL C4A O DOUB N N 29 MPL C4A H SING N N 30 # 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 MPL SMILES ACDLabs 10.04 "O=P(O)(O)OCc1c[n+](c(c(O)c1C=O)C)C" MPL SMILES_CANONICAL CACTVS 3.341 "Cc1c(O)c(C=O)c(CO[P](O)(O)=O)c[n+]1C" MPL SMILES CACTVS 3.341 "Cc1c(O)c(C=O)c(CO[P](O)(O)=O)c[n+]1C" MPL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(c[n+]1C)COP(=O)(O)O)C=O)O" MPL SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(c[n+]1C)COP(=O)(O)O)C=O)O" MPL InChI InChI 1.03 "InChI=1S/C9H12NO6P/c1-6-9(12)8(4-11)7(3-10(6)2)5-16-17(13,14)15/h3-4H,5H2,1-2H3,(H2-,11,12,13,14,15)/p+1" MPL InChIKey InChI 1.03 CBNMAKRKGWDQHB-UHFFFAOYSA-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 MPL "SYSTEMATIC NAME" ACDLabs 10.04 "4-formyl-3-hydroxy-1,2-dimethyl-5-[(phosphonooxy)methyl]pyridinium" MPL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5-hydroxy-4-methanoyl-1,6-dimethyl-pyridin-1-ium-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 MPL "Create component" 1999-07-08 EBI MPL "Modify descriptor" 2011-06-04 RCSB #