data_NPL # _chem_comp.id NPL _chem_comp.name N-METHYL-4-DEOXY-4-AMINO-PYRIDOXAL-5-PHOSPHATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H16 N2 O5 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 263.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NPL _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 Y _chem_comp.pdbx_model_coordinates_db_code 1SPA _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 NPL N1 N1 N 1 1 Y N N 26.032 3.939 -13.767 2.107 -1.646 -0.095 N1 NPL 1 NPL C1 C1 C 0 1 N N N 26.509 2.516 -13.836 2.436 -3.064 -0.263 C1 NPL 2 NPL C2 C2 C 0 1 Y N N 26.367 4.895 -14.738 3.085 -0.772 0.035 C2 NPL 3 NPL C2A C2A C 0 1 N N N 27.153 4.528 -15.965 4.516 -1.243 0.002 C2A NPL 4 NPL C3 C3 C 0 1 Y N N 25.889 6.183 -14.669 2.811 0.579 0.195 C3 NPL 5 NPL O3 O3 O 0 1 N N N 26.302 7.099 -15.640 3.823 1.477 0.323 O3 NPL 6 NPL C4 C4 C 0 1 Y N N 25.044 6.532 -13.622 1.486 1.000 0.223 C4 NPL 7 NPL C4A C4A C 0 1 N N N 24.410 7.923 -13.535 1.142 2.458 0.394 C4A NPL 8 NPL N4 N4 N 0 1 N N N 24.926 8.975 -14.232 1.056 3.099 -0.925 N4 NPL 9 NPL C5 C5 C 0 1 Y N N 24.702 5.567 -12.663 0.489 0.047 0.088 C5 NPL 10 NPL C5A C5A C 0 1 N N N 23.742 5.915 -11.513 -0.962 0.453 0.111 C5A NPL 11 NPL O4P O4P O 0 1 N N N 23.120 4.715 -11.081 -1.784 -0.705 -0.046 O4P NPL 12 NPL P P P 0 1 N N N 22.514 4.656 -9.693 -3.312 -0.200 -0.012 P NPL 13 NPL O1P O1P O 0 1 N N N 21.675 3.499 -9.962 -4.294 -1.439 -0.315 O1P NPL 14 NPL O2P O2P O 0 1 N N N 21.739 5.968 -9.513 -3.645 0.406 1.442 O2P NPL 15 NPL O3P O3P O 0 1 N N N 23.507 4.537 -8.617 -3.508 0.847 -1.039 O3P NPL 16 NPL C6 C6 C 0 1 Y N N 25.205 4.282 -12.740 0.841 -1.280 -0.068 C6 NPL 17 NPL H11 1H1 H 0 1 N N N 26.242 1.756 -13.064 2.532 -3.292 -1.324 H11 NPL 18 NPL H12 2H1 H 0 1 N N N 26.207 2.107 -14.828 3.378 -3.280 0.242 H12 NPL 19 NPL H13 3H1 H 0 1 N N N 27.620 2.537 -13.917 1.644 -3.674 0.170 H13 NPL 20 NPL H21 1H2 H 0 1 N N N 27.419 5.287 -16.736 4.843 -1.482 1.014 H21 NPL 21 NPL H22 2H2 H 0 1 N N N 28.095 4.032 -15.632 4.592 -2.133 -0.623 H22 NPL 22 NPL H23 3H2 H 0 1 N N N 26.619 3.692 -16.476 5.149 -0.456 -0.408 H23 NPL 23 NPL HO3 HO3 H 0 1 N N N 25.971 7.988 -15.592 4.047 1.774 -0.570 HO3 NPL 24 NPL H41 1H4 H 0 1 N N N 23.330 7.828 -13.799 0.184 2.547 0.906 H41 NPL 25 NPL H42 2H4 H 0 1 N N N 24.357 8.212 -12.459 1.917 2.946 0.986 H42 NPL 26 NPL HN41 1HN4 H 0 0 N N N 24.503 9.901 -14.174 0.263 2.688 -1.395 HN41 NPL 27 NPL HN42 2HN4 H 0 0 N N N 24.974 8.709 -15.215 0.825 4.067 -0.761 HN42 NPL 28 NPL H51 1H5 H 0 1 N N N 24.245 6.462 -10.682 -1.190 0.934 1.062 H51 NPL 29 NPL H52 2H5 H 0 1 N N N 23.006 6.706 -11.790 -1.158 1.150 -0.704 H52 NPL 30 NPL HOP2 2HOP H 0 0 N N N 21.359 5.931 -8.643 -3.505 -0.307 2.080 HOP2 NPL 31 NPL HOP3 3HOP H 0 0 N N N 23.127 4.500 -7.747 ? ? ? HOP3 NPL 32 NPL H6 H6 H 0 1 N N N 24.945 3.527 -11.978 0.068 -2.027 -0.173 H6 NPL 33 # 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 NPL N1 C1 SING N N 1 NPL N1 C2 SING Y N 2 NPL N1 C6 DOUB Y N 3 NPL C1 H11 SING N N 4 NPL C1 H12 SING N N 5 NPL C1 H13 SING N N 6 NPL C2 C2A SING N N 7 NPL C2 C3 DOUB Y N 8 NPL C2A H21 SING N N 9 NPL C2A H22 SING N N 10 NPL C2A H23 SING N N 11 NPL C3 O3 SING N N 12 NPL C3 C4 SING Y N 13 NPL O3 HO3 SING N N 14 NPL C4 C4A SING N N 15 NPL C4 C5 DOUB Y N 16 NPL C4A N4 SING N N 17 NPL C4A H41 SING N N 18 NPL C4A H42 SING N N 19 NPL N4 HN41 SING N N 20 NPL N4 HN42 SING N N 21 NPL C5 C5A SING N N 22 NPL C5 C6 SING Y N 23 NPL C5A O4P SING N N 24 NPL C5A H51 SING N N 25 NPL C5A H52 SING N N 26 NPL O4P P SING N N 27 NPL P O1P DOUB N N 28 NPL P O2P SING N N 29 NPL P O3P SING N N 30 NPL O2P HOP2 SING N N 31 NPL O3P HOP3 SING N N 32 NPL C6 H6 SING N N 33 # 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 NPL SMILES ACDLabs 10.04 "O=P(O)(O)OCc1c[n+](c(c(O)c1CN)C)C" NPL SMILES_CANONICAL CACTVS 3.341 "Cc1c(O)c(CN)c(CO[P](O)(O)=O)c[n+]1C" NPL SMILES CACTVS 3.341 "Cc1c(O)c(CN)c(CO[P](O)(O)=O)c[n+]1C" NPL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(c[n+]1C)COP(=O)(O)O)CN)O" NPL SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(c[n+]1C)COP(=O)(O)O)CN)O" NPL InChI InChI 1.03 "InChI=1S/C9H15N2O5P/c1-6-9(12)8(3-10)7(4-11(6)2)5-16-17(13,14)15/h4H,3,5,10H2,1-2H3,(H2-,12,13,14,15)/p+1" NPL InChIKey InChI 1.03 BDHMQTZHNOSTBZ-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 NPL "SYSTEMATIC NAME" ACDLabs 10.04 "4-(aminomethyl)-3-hydroxy-1,2-dimethyl-5-[(phosphonooxy)methyl]pyridinium" NPL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[4-(aminomethyl)-5-hydroxy-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 NPL "Create component" 1999-07-08 RCSB NPL "Modify descriptor" 2011-06-04 RCSB #