data_5NJ # _chem_comp.id 5NJ _chem_comp.name "6-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-4-oxidanylidene-hexanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-27 _chem_comp.pdbx_modified_date 2016-10-14 _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 347.258 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5NJ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5E5I _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 5NJ OA O1 O 0 1 N N N 33.929 2.398 53.779 6.019 0.994 1.645 OA 5NJ 1 5NJ CA C1 C 0 1 N N N 33.101 1.849 54.547 6.127 1.089 0.445 CA 5NJ 2 5NJ OB O2 O 0 1 N N N 33.431 1.400 55.665 7.258 1.573 -0.091 OB 5NJ 3 5NJ CB C2 C 0 1 N N N 31.670 1.735 54.056 4.994 0.657 -0.450 CB 5NJ 4 5NJ CG C3 C 0 1 N N N 30.653 1.133 55.031 3.836 0.142 0.406 CG 5NJ 5 5NJ CD C4 C 0 1 N N N 29.352 1.336 54.744 2.702 -0.290 -0.488 CD 5NJ 6 5NJ OE O3 O 0 1 N N N 29.084 2.011 53.443 2.810 -0.196 -1.688 OE 5NJ 7 5NJ CF C5 C 0 1 N N N 28.297 1.022 55.552 1.435 -0.840 0.113 CF 5NJ 8 5NJ C4A C6 C 0 1 N N N 27.856 1.835 56.450 0.454 -1.199 -1.005 C4A 5NJ 9 5NJ C4 C7 C 0 1 Y N N 26.790 1.305 57.395 -0.814 -1.748 -0.404 C4 5NJ 10 5NJ C3 C8 C 0 1 Y N N 25.616 0.767 56.881 -0.955 -3.111 -0.160 C3 5NJ 11 5NJ O3 O4 O 0 1 N N N 25.404 0.721 55.534 0.052 -3.973 -0.460 O3 5NJ 12 5NJ C2 C9 C 0 1 Y N N 24.617 0.294 57.733 -2.137 -3.577 0.395 C2 5NJ 13 5NJ C2A C10 C 0 1 N N N 23.336 -0.240 57.102 -2.304 -5.050 0.666 C2A 5NJ 14 5NJ N1 N1 N 0 1 Y N N 24.762 0.335 59.081 -3.117 -2.745 0.689 N1 5NJ 15 5NJ C6 C11 C 0 1 Y N N 25.895 0.788 59.625 -3.016 -1.449 0.470 C6 5NJ 16 5NJ C5 C12 C 0 1 Y N N 26.922 1.275 58.801 -1.865 -0.909 -0.075 C5 5NJ 17 5NJ C5A C13 C 0 1 N N N 28.150 1.786 59.518 -1.759 0.575 -0.314 C5A 5NJ 18 5NJ O4P O5 O 0 1 N N N 28.208 3.198 59.506 -2.967 1.213 0.106 O4P 5NJ 19 5NJ P P1 P 0 1 N N N 29.648 3.888 59.725 -3.204 2.802 -0.003 P 5NJ 20 5NJ O3P O6 O 0 1 N N N 30.542 3.456 58.614 -2.983 3.238 -1.400 O3P 5NJ 21 5NJ O1P O7 O 0 1 N N N 29.257 5.337 59.871 -4.713 3.151 0.436 O1P 5NJ 22 5NJ O2P O8 O 0 1 N N N 30.130 3.417 61.085 -2.171 3.567 0.967 O2P 5NJ 23 5NJ H1 H1 H 0 1 N N N 34.359 1.546 55.804 7.959 1.833 0.523 H1 5NJ 24 5NJ H2 H2 H 0 1 N N N 31.325 2.747 53.797 4.657 1.506 -1.045 H2 5NJ 25 5NJ H3 H3 H 0 1 N N N 31.677 1.108 53.152 5.337 -0.138 -1.113 H3 5NJ 26 5NJ H4 H4 H 0 1 N N N 30.823 0.047 55.062 4.173 -0.707 1.001 H4 5NJ 27 5NJ H6 H6 H 0 1 N N N 27.449 0.813 54.883 1.666 -1.732 0.695 H6 5NJ 28 5NJ H7 H7 H 0 1 N N N 28.714 2.152 57.061 0.223 -0.306 -1.587 H7 5NJ 29 5NJ H8 H8 H 0 1 N N N 24.558 0.325 55.359 0.680 -4.112 0.263 H8 5NJ 30 5NJ H9 H9 H 0 1 N N N 22.638 -0.548 57.894 -1.954 -5.277 1.672 H9 5NJ 31 5NJ H10 H10 H 0 1 N N N 22.872 0.548 56.491 -3.357 -5.319 0.579 H10 5NJ 32 5NJ H11 H11 H 0 1 N N N 23.574 -1.105 56.466 -1.723 -5.621 -0.059 H11 5NJ 33 5NJ H12 H12 H 0 1 N N N 26.021 0.780 60.698 -3.841 -0.800 0.724 H12 5NJ 34 5NJ H13 H13 H 0 1 N N N 28.125 1.438 60.561 -0.920 0.976 0.255 H13 5NJ 35 5NJ H14 H14 H 0 1 N N N 29.046 1.387 59.020 -1.601 0.762 -1.376 H14 5NJ 36 5NJ H15 H15 H 0 1 N N N 29.662 5.846 59.178 -4.926 4.093 0.394 H15 5NJ 37 5NJ H16 H16 H 0 1 N N N 30.933 2.920 60.982 -2.259 3.329 1.900 H16 5NJ 38 5NJ H17 H17 H 0 1 N N N 30.847 1.563 56.024 3.493 0.936 1.069 H17 5NJ 39 5NJ H5 H5 H 0 1 N N N 28.580 0.101 56.083 0.985 -0.088 0.763 H5 5NJ 40 5NJ H18 H18 H 0 1 N N N 27.434 2.708 55.930 0.903 -1.950 -1.655 H18 5NJ 41 # 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 5NJ OE CD DOUB N N 1 5NJ OA CA DOUB N N 2 5NJ CB CA SING N N 3 5NJ CB CG SING N N 4 5NJ CA OB SING N N 5 5NJ CD CG SING N N 6 5NJ CD CF SING N N 7 5NJ O3 C3 SING N N 8 5NJ CF C4A SING N N 9 5NJ C4A C4 SING N N 10 5NJ C3 C4 SING Y N 11 5NJ C3 C2 DOUB Y N 12 5NJ C2A C2 SING N N 13 5NJ C4 C5 DOUB Y N 14 5NJ C2 N1 SING Y N 15 5NJ O3P P DOUB N N 16 5NJ C5 C5A SING N N 17 5NJ C5 C6 SING Y N 18 5NJ N1 C6 DOUB Y N 19 5NJ O4P C5A SING N N 20 5NJ O4P P SING N N 21 5NJ P O1P SING N N 22 5NJ P O2P SING N N 23 5NJ OB H1 SING N N 24 5NJ CB H2 SING N N 25 5NJ CB H3 SING N N 26 5NJ CG H4 SING N N 27 5NJ CF H6 SING N N 28 5NJ C4A H7 SING N N 29 5NJ O3 H8 SING N N 30 5NJ C2A H9 SING N N 31 5NJ C2A H10 SING N N 32 5NJ C2A H11 SING N N 33 5NJ C6 H12 SING N N 34 5NJ C5A H13 SING N N 35 5NJ C5A H14 SING N N 36 5NJ O1P H15 SING N N 37 5NJ O2P H16 SING N N 38 5NJ CG H17 SING N N 39 5NJ CF H5 SING N N 40 5NJ C4A H18 SING N N 41 # 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 5NJ InChI InChI 1.03 "InChI=1S/C13H18NO8P/c1-8-13(18)11(4-2-10(15)3-5-12(16)17)9(6-14-8)7-22-23(19,20)21/h6,18H,2-5,7H2,1H3,(H,16,17)(H2,19,20,21)" 5NJ InChIKey InChI 1.03 QNTFLQLZXLXUGE-UHFFFAOYSA-N 5NJ SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(CCC(=O)CCC(O)=O)c1O" 5NJ SMILES CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(CCC(=O)CCC(O)=O)c1O" 5NJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c(c(c(cn1)COP(=O)(O)O)CCC(=O)CCC(=O)O)O" 5NJ SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c(c(c(cn1)COP(=O)(O)O)CCC(=O)CCC(=O)O)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 5NJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-4-oxidanylidene-hexanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5NJ "Create component" 2015-10-27 RCSB 5NJ "Initial release" 2016-10-19 RCSB #