data_NIR # _chem_comp.id NIR _chem_comp.name "3-(AMINOCARBONYL)-1-[(3R,4S,5R)-3,4-DIHYDROXY-5-METHYLTETRAHYDRO-2-FURANYL]PYRIDINIUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H18 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-05-21 _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 242.272 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NIR _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 1GZF _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 NIR N1 N1 N 0 1 N N N 6.554 33.436 37.781 -4.950 -0.634 -0.659 N1 NIR 1 NIR C4 C4 C 0 1 N N N 6.275 34.014 40.672 -1.291 -0.463 0.142 C4 NIR 2 NIR C5 C5 C 0 1 N N S 6.058 32.780 40.091 -2.570 0.029 -0.539 C5 NIR 3 NIR C6 C6 C 0 1 N N N 5.801 32.626 38.571 -3.717 -0.877 -0.173 C6 NIR 4 NIR O6 O6 O 0 1 N N N 4.970 31.878 38.121 -3.530 -1.825 0.560 O6 NIR 5 NIR C8 C8 C 0 1 N N N 6.533 33.020 42.847 -0.595 1.680 0.827 C8 NIR 6 NIR N9 N9 N 0 1 N N N 6.485 34.140 42.019 -0.241 0.550 -0.038 N9 NIR 7 NIR "C1'" C1* C 0 1 N N S 6.625 35.500 42.396 0.998 -0.024 0.504 "C1'" NIR 8 NIR "C2'" C2* C 0 1 N N R 6.547 36.314 43.597 2.172 0.974 0.342 "C2'" NIR 9 NIR "O2'" O2* O 0 1 N N N 5.346 36.174 44.354 2.079 1.683 -0.895 "O2'" NIR 10 NIR "C3'" C3* C 0 1 N N S 6.856 37.745 43.116 3.387 0.004 0.341 "C3'" NIR 11 NIR C4N C4N C 0 1 N N N 6.091 31.606 40.864 -2.872 1.431 -0.082 C4N NIR 12 NIR "O3'" O3* O 0 1 N N N 5.641 38.478 42.941 4.478 0.557 -0.397 "O3'" NIR 13 NIR "C4'" C4* C 0 1 N N R 7.409 37.548 41.698 2.810 -1.241 -0.366 "C4'" NIR 14 NIR C5N C5N C 0 1 N N N 6.362 31.852 42.222 -1.984 2.162 0.526 C5N NIR 15 NIR "O4'" O4* O 0 1 N N N 6.813 36.299 41.286 1.383 -1.182 -0.253 "O4'" NIR 16 NIR "C5'" C5* C 0 1 N N N 8.874 37.516 41.409 3.333 -2.510 0.309 "C5'" NIR 17 NIR H1N1 1H1N H 0 0 N N N 6.385 33.335 36.780 -5.100 0.124 -1.245 H1N1 NIR 18 NIR H1N2 2H1N H 0 0 N N N 7.257 34.069 38.162 -5.688 -1.217 -0.423 H1N2 NIR 19 NIR H4 H4 H 0 1 N N N 7.130 34.497 40.144 -1.477 -0.610 1.206 H4 NIR 20 NIR H41 1H4 H 0 1 N N N 5.426 34.680 40.393 -0.974 -1.403 -0.309 H41 NIR 21 NIR H55 5H5 H 0 1 N N N 5.692 33.799 40.357 -2.432 0.022 -1.621 H55 NIR 22 NIR H8 H8 H 0 1 N N N 7.484 33.011 43.429 0.111 2.494 0.662 H8 NIR 23 NIR H81 1H8 H 0 1 N N N 5.798 33.124 43.679 -0.542 1.364 1.869 H81 NIR 24 NIR "H1'" H1* H 0 1 N N N 7.726 35.376 42.523 0.865 -0.285 1.554 "H1'" NIR 25 NIR "H2'" H2* H 0 1 N N N 7.389 36.002 44.258 2.220 1.664 1.185 "H2'" NIR 26 NIR HB HB H 0 1 N N N 5.155 35.292 44.651 2.836 2.283 -0.931 HB NIR 27 NIR "H3'" H3* H 0 1 N N N 7.577 38.271 43.784 3.692 -0.236 1.360 "H3'" NIR 28 NIR H4N H4N H 0 1 N N N 5.922 30.598 40.449 -3.854 1.842 -0.263 H4N NIR 29 NIR HA HA H 0 1 N N N 5.299 38.600 43.819 5.197 -0.089 -0.360 HA NIR 30 NIR "H4'" H4* H 0 1 N N N 6.967 38.348 41.060 3.098 -1.236 -1.417 "H4'" NIR 31 NIR H5N H5N H 0 1 N N N 6.445 30.956 42.860 -2.260 3.162 0.829 H5N NIR 32 NIR "H5'1" 1H5* H 0 0 N N N 9.334 38.480 41.727 2.919 -3.385 -0.192 "H5'1" NIR 33 NIR "H5'2" 2H5* H 0 0 N N N 9.089 37.278 40.341 4.421 -2.534 0.245 "H5'2" NIR 34 NIR "H5'3" 3H5* H 0 0 N N N 9.377 36.635 41.872 3.031 -2.515 1.357 "H5'3" NIR 35 # 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 NIR N1 C6 SING N N 1 NIR N1 H1N1 SING N N 2 NIR N1 H1N2 SING N N 3 NIR C4 C5 SING N N 4 NIR C4 N9 SING N N 5 NIR C4 H4 SING N N 6 NIR C4 H41 SING N N 7 NIR C5 C6 SING N N 8 NIR C5 C4N SING N N 9 NIR C5 H55 SING N N 10 NIR C6 O6 DOUB N N 11 NIR C8 N9 SING N N 12 NIR C8 C5N SING N N 13 NIR C8 H8 SING N N 14 NIR C8 H81 SING N N 15 NIR N9 "C1'" SING N N 16 NIR "C1'" "C2'" SING N N 17 NIR "C1'" "O4'" SING N N 18 NIR "C1'" "H1'" SING N N 19 NIR "C2'" "O2'" SING N N 20 NIR "C2'" "C3'" SING N N 21 NIR "C2'" "H2'" SING N N 22 NIR "O2'" HB SING N N 23 NIR "C3'" "O3'" SING N N 24 NIR "C3'" "C4'" SING N N 25 NIR "C3'" "H3'" SING N N 26 NIR C4N C5N DOUB N N 27 NIR C4N H4N SING N N 28 NIR "O3'" HA SING N N 29 NIR "C4'" "O4'" SING N N 30 NIR "C4'" "C5'" SING N N 31 NIR "C4'" "H4'" SING N N 32 NIR C5N H5N SING N N 33 NIR "C5'" "H5'1" SING N N 34 NIR "C5'" "H5'2" SING N N 35 NIR "C5'" "H5'3" SING N N 36 # 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 NIR SMILES ACDLabs 10.04 "O=C(N)C1C=CCN(C1)C2OC(C(O)C2O)C" NIR SMILES_CANONICAL CACTVS 3.341 "C[C@H]1O[C@@H]([C@H](O)[C@@H]1O)N2CC=C[C@@H](C2)C(N)=O" NIR SMILES CACTVS 3.341 "C[CH]1O[CH]([CH](O)[CH]1O)N2CC=C[CH](C2)C(N)=O" NIR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1[C@H]([C@H](C(O1)N2CC=CC(C2)C(=O)N)O)O" NIR SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(C(O1)N2CC=CC(C2)C(=O)N)O)O" NIR InChI InChI 1.03 "InChI=1S/C11H18N2O4/c1-6-8(14)9(15)11(17-6)13-4-2-3-7(5-13)10(12)16/h2-3,6-9,11,14-15H,4-5H2,1H3,(H2,12,16)/t6-,7+,8-,9-,11+/m1/s1" NIR InChIKey InChI 1.03 MYKCTORFOIHUSG-LALMQGGXSA-N # 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 NIR "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-1-(5-deoxy-alpha-D-ribofuranosyl)-1,2,3,6-tetrahydropyridine-3-carboxamide" NIR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[(3R,4S,5R)-3,4-dihydroxy-5-methyl-oxolan-2-yl]-3,6-dihydro-2H-pyridine-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 NIR "Create component" 2002-05-21 EBI NIR "Modify descriptor" 2011-06-04 RCSB #