data_NNR # _chem_comp.id NNR _chem_comp.name "Nicotinamide riboside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2007-08-06 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 255.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NNR _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 2QT0 _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 NNR O2R O2R O 0 1 N N N -19.388 -2.347 -12.021 -0.834 2.397 -0.881 O2R NNR 1 NNR C2R C2R C 0 1 N N R -19.216 -1.443 -10.866 -1.343 1.063 -0.833 C2R NNR 2 NNR C3R C3R C 0 1 N N S -20.371 -1.512 -9.856 -2.855 1.060 -0.503 C3R NNR 3 NNR O3R O3R O 0 1 N N N -21.502 -2.180 -10.408 -3.234 2.291 0.116 O3R NNR 4 NNR C4R C4R C 0 1 N N R -20.724 -0.022 -9.570 -3.025 -0.114 0.481 C4R NNR 5 NNR C5R C5R C 0 1 N N N -20.949 0.255 -8.039 -4.023 -1.127 -0.085 C5R NNR 6 NNR O5R O5R O 0 1 N N N -20.346 1.485 -7.702 -4.262 -2.151 0.882 O5R NNR 7 NNR O4R O4R O 0 1 N N N -19.599 0.759 -10.073 -1.736 -0.731 0.636 O4R NNR 8 NNR C1R C1R C 0 1 N N R -19.254 0.031 -11.295 -0.747 0.286 0.368 C1R NNR 9 NNR N1 N1 N 1 1 Y N N -17.881 0.407 -11.761 0.534 -0.324 0.004 N1 NNR 10 NNR C2 C2 C 0 1 Y N N -17.073 1.250 -10.976 1.652 0.271 0.366 C2 NNR 11 NNR C6 C6 C 0 1 Y N N -17.371 -0.115 -12.973 0.535 -1.457 -0.673 C6 NNR 12 NNR C5 C5 C 0 1 Y N N -16.090 0.245 -13.386 1.720 -2.069 -1.038 C5 NNR 13 NNR C4 C4 C 0 1 Y N N -15.315 1.091 -12.609 2.923 -1.482 -0.686 C4 NNR 14 NNR C3 C3 C 0 1 Y N N -15.801 1.597 -11.407 2.889 -0.283 0.035 C3 NNR 15 NNR C7 C7 C 0 1 N N N -14.925 2.527 -10.550 4.144 0.388 0.437 C7 NNR 16 NNR O7 O7 O 0 1 N N N -13.717 2.384 -10.539 4.103 1.429 1.064 O7 NNR 17 NNR N7 N7 N 0 1 N N N -15.564 3.438 -9.828 5.333 -0.154 0.109 N7 NNR 18 NNR HO2R HO2R H 0 0 N N N -19.425 -1.836 -12.821 -1.243 2.950 -1.560 HO2R NNR 19 NNR H2R H2R H 0 1 N N N -18.258 -1.768 -10.433 -1.148 0.541 -1.770 H2R NNR 20 NNR H3R H3R H 0 1 N N N -20.089 -2.071 -8.952 -3.443 0.890 -1.406 H3R NNR 21 NNR HO3R HO3R H 0 0 N N N -22.147 -2.329 -9.726 -4.173 2.344 0.345 HO3R NNR 22 NNR H4R H4R H 0 1 N N N -21.669 0.249 -10.063 -3.379 0.257 1.443 H4R NNR 23 NNR H5R1 1H5R H 0 0 N N N -22.027 0.301 -7.826 -4.960 -0.622 -0.319 H5R1 NNR 24 NNR H5R2 2H5R H 0 0 N N N -20.500 -0.554 -7.445 -3.613 -1.572 -0.992 H5R2 NNR 25 NNR HO5R HO5R H 0 0 N N N -20.210 1.525 -6.763 -4.886 -2.829 0.591 HO5R NNR 26 NNR H1R H1R H 0 1 N N N -19.966 0.244 -12.106 -0.629 0.943 1.230 H1R NNR 27 NNR H2 H2 H 0 1 N N N -17.444 1.628 -10.035 1.610 1.195 0.923 H2 NNR 28 NNR H6 H6 H 0 1 N N N -17.969 -0.786 -13.572 -0.405 -1.913 -0.947 H6 NNR 29 NNR H5 H5 H 0 1 N N N -15.699 -0.138 -14.317 1.707 -2.997 -1.592 H5 NNR 30 NNR H4 H4 H 0 1 N N N -14.323 1.361 -12.940 3.863 -1.938 -0.958 H4 NNR 31 NNR HN71 1HN7 H 0 0 N N N -16.549 3.361 -9.986 5.366 -0.985 -0.391 HN71 NNR 32 NNR HN72 2HN7 H 0 0 N N N -15.128 4.101 -9.219 6.157 0.285 0.373 HN72 NNR 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 NNR C5 C6 DOUB Y N 1 NNR C5 C4 SING Y N 2 NNR C6 N1 SING Y N 3 NNR C4 C3 DOUB Y N 4 NNR O2R C2R SING N N 5 NNR N1 C1R SING N N 6 NNR N1 C2 DOUB Y N 7 NNR C3 C2 SING Y N 8 NNR C3 C7 SING N N 9 NNR C1R C2R SING N N 10 NNR C1R O4R SING N N 11 NNR C2R C3R SING N N 12 NNR C7 O7 DOUB N N 13 NNR C7 N7 SING N N 14 NNR O3R C3R SING N N 15 NNR O4R C4R SING N N 16 NNR C3R C4R SING N N 17 NNR C4R C5R SING N N 18 NNR C5R O5R SING N N 19 NNR O2R HO2R SING N N 20 NNR C2R H2R SING N N 21 NNR C3R H3R SING N N 22 NNR O3R HO3R SING N N 23 NNR C4R H4R SING N N 24 NNR C5R H5R1 SING N N 25 NNR C5R H5R2 SING N N 26 NNR O5R HO5R SING N N 27 NNR C1R H1R SING N N 28 NNR C2 H2 SING N N 29 NNR C6 H6 SING N N 30 NNR C5 H5 SING N N 31 NNR C4 H4 SING N N 32 NNR N7 HN71 SING N N 33 NNR N7 HN72 SING N N 34 # # 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 NNR SMILES ACDLabs 10.04 "O=C(c1ccc[n+](c1)C2OC(C(O)C2O)CO)N" NNR SMILES_CANONICAL CACTVS 3.341 "NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O" NNR SMILES CACTVS 3.341 "NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO)[CH](O)[CH]2O" NNR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N" NNR SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c[n+](c1)C2C(C(C(O2)CO)O)O)C(=O)N" NNR InChI InChI 1.03 "InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8-,9-,11-/m1/s1" NNR InChIKey InChI 1.03 JLEBZPBDRKPWTD-TURQNECASA-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 NNR "SYSTEMATIC NAME" ACDLabs 10.04 3-carbamoyl-1-beta-D-ribofuranosylpyridinium NNR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NNR "Create component" 2007-08-06 RCSB NNR "Modify aromatic_flag" 2011-06-04 RCSB NNR "Modify descriptor" 2011-06-04 RCSB NNR "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NNR _pdbx_chem_comp_synonyms.name "3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##