data_N26 # _chem_comp.id N26 _chem_comp.name "naphthalene-2,6-diyl bis[dihydrogen (phosphate)]" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 O8 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-14 _chem_comp.pdbx_modified_date 2017-10-20 _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 320.129 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N26 _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 5TLZ _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 N26 O1 O1 O 0 1 N N N 0.424 -30.151 52.733 -3.662 0.157 -1.098 O1 N26 1 N26 C2 C1 C 0 1 Y N N 1.425 -30.772 52.030 -2.375 0.295 -0.683 C2 N26 2 N26 C3 C2 C 0 1 Y N N 2.753 -30.445 52.275 -1.572 -0.807 -0.600 C3 N26 3 N26 C4 C3 C 0 1 Y N N 3.775 -31.050 51.553 -0.242 -0.666 -0.172 C4 N26 4 N26 C5 C4 C 0 1 Y N N 3.471 -31.983 50.572 0.248 0.621 0.168 C5 N26 5 N26 C6 C5 C 0 1 Y N N 2.144 -32.302 50.321 -0.607 1.733 0.071 C6 N26 6 N26 C7 C6 C 0 1 Y N N 1.124 -31.696 51.042 -1.889 1.564 -0.352 C7 N26 7 N26 C16 C7 C 0 1 Y N N 5.103 -30.731 51.797 0.613 -1.778 -0.075 C16 N26 8 N26 C17 C8 C 0 1 Y N N 6.117 -31.337 51.070 1.897 -1.608 0.342 C17 N26 9 N26 C18 C9 C 0 1 Y N N 5.818 -32.268 50.085 2.381 -0.340 0.679 C18 N26 10 N26 C19 C10 C 0 1 Y N N 4.488 -32.589 49.847 1.578 0.762 0.596 C19 N26 11 N26 P20 P1 P 0 1 N N N -0.625 -30.885 53.687 -4.708 -0.116 0.095 P20 N26 12 N26 O2 O2 O 0 1 N N N 6.814 -32.890 49.370 3.668 -0.202 1.094 O2 N26 13 N26 P3 P2 P 0 1 N N N 6.905 -34.520 49.383 4.715 0.071 -0.099 P3 N26 14 N26 O4 O3 O 0 1 N N N 0.050 -32.064 54.359 -4.769 1.171 1.060 O4 N26 15 N26 O5 O4 O 0 1 N N N -1.094 -29.913 54.751 -6.169 -0.391 -0.525 O5 N26 16 N26 O7 O5 O 0 1 N N N -1.806 -31.375 52.867 -4.273 -1.297 0.873 O7 N26 17 N26 O8 O6 O 0 1 N N N 8.060 -35.012 48.521 4.596 -1.000 -1.114 O8 N26 18 N26 O9 O7 O 0 1 N N N 7.087 -35.023 50.816 4.393 1.494 -0.780 O9 N26 19 N26 O10 O8 O 0 1 N N N 5.646 -35.141 48.792 6.212 0.085 0.494 O10 N26 20 N26 H3 H1 H 0 1 N N N 2.993 -29.714 53.033 -1.958 -1.781 -0.862 H3 N26 21 N26 H6 H2 H 0 1 N N N 1.903 -33.028 49.558 -0.247 2.718 0.327 H6 N26 22 N26 H7 H3 H 0 1 N N N 0.094 -31.945 50.833 -2.543 2.420 -0.426 H7 N26 23 N26 H16 H4 H 0 1 N N N 5.349 -30.006 52.558 0.253 -2.763 -0.331 H16 N26 24 N26 H17 H5 H 0 1 N N N 7.147 -31.082 51.272 2.551 -2.464 0.415 H17 N26 25 N26 H19 H6 H 0 1 N N N 4.242 -33.318 49.089 1.964 1.735 0.859 H19 N26 26 N26 H1 H7 H 0 1 N N N -0.406 -32.865 54.128 -5.048 1.983 0.616 H1 N26 27 N26 H2 H8 H 0 1 N N N -2.036 -29.806 54.690 -6.851 -0.563 0.137 H2 N26 28 N26 H4 H9 H 0 1 N N N 7.883 -35.538 50.872 4.452 2.243 -0.171 H4 N26 29 N26 H5 H10 H 0 1 N N N 5.878 -35.676 48.042 6.896 0.245 -0.170 H5 N26 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 N26 O8 P3 DOUB N N 1 N26 O10 P3 SING N N 2 N26 O2 P3 SING N N 3 N26 O2 C18 SING N N 4 N26 P3 O9 SING N N 5 N26 C19 C18 DOUB Y N 6 N26 C19 C5 SING Y N 7 N26 C18 C17 SING Y N 8 N26 C6 C5 DOUB Y N 9 N26 C6 C7 SING Y N 10 N26 C5 C4 SING Y N 11 N26 C7 C2 DOUB Y N 12 N26 C17 C16 DOUB Y N 13 N26 C4 C16 SING Y N 14 N26 C4 C3 DOUB Y N 15 N26 C2 C3 SING Y N 16 N26 C2 O1 SING N N 17 N26 O1 P20 SING N N 18 N26 O7 P20 DOUB N N 19 N26 P20 O4 SING N N 20 N26 P20 O5 SING N N 21 N26 C3 H3 SING N N 22 N26 C6 H6 SING N N 23 N26 C7 H7 SING N N 24 N26 C16 H16 SING N N 25 N26 C17 H17 SING N N 26 N26 C19 H19 SING N N 27 N26 O4 H1 SING N N 28 N26 O5 H2 SING N N 29 N26 O9 H4 SING N N 30 N26 O10 H5 SING N N 31 # 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 N26 SMILES ACDLabs 12.01 "O(P(O)(O)=O)c2cc1ccc(cc1cc2)OP(O)(=O)O" N26 InChI InChI 1.03 "InChI=1S/C10H10O8P2/c11-19(12,13)17-9-3-1-7-5-10(18-20(14,15)16)4-2-8(7)6-9/h1-6H,(H2,11,12,13)(H2,14,15,16)" N26 InChIKey InChI 1.03 WNOOOUFEMHHAIT-UHFFFAOYSA-N N26 SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)Oc1ccc2cc(O[P](O)(O)=O)ccc2c1" N26 SMILES CACTVS 3.385 "O[P](O)(=O)Oc1ccc2cc(O[P](O)(O)=O)ccc2c1" N26 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc2c1cc(cc2)OP(=O)(O)O)OP(=O)(O)O" N26 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc2c1cc(cc2)OP(=O)(O)O)OP(=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 N26 "SYSTEMATIC NAME" ACDLabs 12.01 "naphthalene-2,6-diyl bis[dihydrogen (phosphate)]" N26 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(6-phosphonooxynaphthalen-2-yl) 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 N26 "Create component" 2016-10-14 RCSB N26 "Initial release" 2017-10-25 RCSB #