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                    2008-10-14 
_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                        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 InChI            InChI                1.02b InChI=1/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/f/h12H2 
NIR InChIKey         InChI                1.02b MYKCTORFOIHUSG-ZYSTULFHDN                                                                                                                 
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                                                                                                         
# 
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 
# 
