data_NOS
# 
_chem_comp.id                                    NOS 
_chem_comp.name                                  INOSINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        268.226 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NOS 
_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        1A9S 
_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 
NOS N9     N9   N 0 1 Y N N 22.151 90.951 74.084 0.367  0.045  -0.391 N9     NOS 1  
NOS C4     C4   C 0 1 Y N N 23.330 90.344 73.713 -0.193 0.282  -1.620 C4     NOS 2  
NOS N3     N3   N 0 1 Y N N 23.589 89.030 73.449 -1.327 0.830  -2.044 N3     NOS 3  
NOS C2     C2   C 0 1 Y N N 24.864 88.827 73.139 -1.585 0.924  -3.332 C2     NOS 4  
NOS N1     N1   N 0 1 Y N N 25.802 89.822 73.098 -0.745 0.493  -4.256 N1     NOS 5  
NOS C6     C6   C 0 1 Y N N 25.565 91.156 73.369 0.413  -0.063 -3.926 C6     NOS 6  
NOS O6     O6   O 0 1 N N N 26.500 91.955 73.355 1.267  -0.502 -4.882 O6     NOS 7  
NOS C5     C5   C 0 1 Y N N 24.216 91.399 73.692 0.734  -0.186 -2.566 C5     NOS 8  
NOS N7     N7   N 0 1 Y N N 23.597 92.583 74.018 1.790  -0.682 -1.877 N7     NOS 9  
NOS C8     C8   C 0 1 Y N N 22.292 92.291 74.259 1.576  -0.547 -0.601 C8     NOS 10 
NOS "C5'"  C5*  C 0 1 N N N 21.593 90.091 77.479 1.230  -0.179 4.150  "C5'"  NOS 11 
NOS "O5'"  O5*  O 0 1 N N N 21.500 91.461 77.932 2.319  0.732  4.306  "O5'"  NOS 12 
NOS "C4'"  C4*  C 0 1 N N R 20.334 89.799 76.686 0.202  0.412  3.184  "C4'"  NOS 13 
NOS "O4'"  O4*  O 0 1 N N N 20.261 90.787 75.629 0.802  0.607  1.892  "O4'"  NOS 14 
NOS "C1'"  C1*  C 0 1 N N R 20.812 90.252 74.411 -0.226 0.366  0.909  "C1'"  NOS 15 
NOS "C2'"  C2*  C 0 1 N N R 20.797 88.707 74.609 -0.992 -0.855 1.479  "C2'"  NOS 16 
NOS "O2'"  O2*  O 0 1 N N N 19.918 88.080 73.640 -2.332 -0.892 0.986  "O2'"  NOS 17 
NOS "C3'"  C3*  C 0 1 N N S 20.277 88.422 76.061 -0.972 -0.568 3.003  "C3'"  NOS 18 
NOS "O3'"  O3*  O 0 1 N N N 18.929 87.829 76.069 -2.201 0.031  3.416  "O3'"  NOS 19 
NOS H2     H2   H 0 1 N N N 25.155 87.789 72.906 -2.517 1.371  -3.644 H2     NOS 20 
NOS HO6    HO6  H 0 1 N N N 26.337 92.872 73.541 1.038  -1.424 -5.059 HO6    NOS 21 
NOS H8     H8   H 0 1 N N N 21.499 93.004 74.542 2.256  -0.859 0.177  H8     NOS 22 
NOS "H5'1" 1H5* H 0 0 N N N 22.528 89.880 76.909 1.602  -1.124 3.752  "H5'1" NOS 23 
NOS "H5'2" 2H5* H 0 0 N N N 21.765 89.366 78.308 0.761  -0.353 5.119  "H5'2" NOS 24 
NOS "HO5'" *HO5 H 0 0 N N N 22.288 91.643 78.428 2.942  0.322  4.921  "HO5'" NOS 25 
NOS "H4'"  H4*  H 0 1 N N N 19.478 89.839 77.400 -0.164 1.362  3.570  "H4'"  NOS 26 
NOS "H1'"  H1*  H 0 1 N N N 20.232 90.457 73.480 -0.887 1.228  0.825  "H1'"  NOS 27 
NOS "H2'"  H2*  H 0 1 N N N 21.820 88.289 74.464 -0.469 -1.783 1.249  "H2'"  NOS 28 
NOS "HO2'" *HO2 H 0 0 N N N 19.908 87.137 73.760 -2.752 -1.671 1.376  "HO2'" NOS 29 
NOS "H3'"  H3*  H 0 1 N N N 20.876 87.665 76.618 -0.791 -1.487 3.562  "H3'"  NOS 30 
NOS "HO3'" *HO3 H 0 0 N N N 18.893 86.964 75.676 -2.131 0.186  4.368  "HO3'" NOS 31 
# 
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 
NOS N9    C4     SING Y N 1  
NOS N9    C8     SING Y N 2  
NOS N9    "C1'"  SING N N 3  
NOS C4    N3     SING Y N 4  
NOS C4    C5     DOUB Y N 5  
NOS N3    C2     DOUB Y N 6  
NOS C2    N1     SING Y N 7  
NOS C2    H2     SING N N 8  
NOS N1    C6     DOUB Y N 9  
NOS C6    O6     SING N N 10 
NOS C6    C5     SING Y N 11 
NOS O6    HO6    SING N N 12 
NOS C5    N7     SING Y N 13 
NOS N7    C8     DOUB Y N 14 
NOS C8    H8     SING N N 15 
NOS "C5'" "O5'"  SING N N 16 
NOS "C5'" "C4'"  SING N N 17 
NOS "C5'" "H5'1" SING N N 18 
NOS "C5'" "H5'2" SING N N 19 
NOS "O5'" "HO5'" SING N N 20 
NOS "C4'" "O4'"  SING N N 21 
NOS "C4'" "C3'"  SING N N 22 
NOS "C4'" "H4'"  SING N N 23 
NOS "O4'" "C1'"  SING N N 24 
NOS "C1'" "C2'"  SING N N 25 
NOS "C1'" "H1'"  SING N N 26 
NOS "C2'" "O2'"  SING N N 27 
NOS "C2'" "C3'"  SING N N 28 
NOS "C2'" "H2'"  SING N N 29 
NOS "O2'" "HO2'" SING N N 30 
NOS "C3'" "O3'"  SING N N 31 
NOS "C3'" "H3'"  SING N N 32 
NOS "O3'" "HO3'" SING N N 33 
# 
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 
NOS SMILES           ACDLabs              10.04 n2c1c(ncnc1O)n(c2)C3OC(C(O)C3O)CO                                                                                                         
NOS InChI            InChI                1.02b InChI=1/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1/f/h18H 
NOS InChIKey         InChI                1.02b UGQMRVRMYYASKQ-DFVFHUBODH                                                                                                                 
NOS SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(O)ncnc23                                                                                          
NOS SMILES           CACTVS               3.341 OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(O)ncnc23                                                                                               
NOS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O                                                                                     
NOS SMILES           "OpenEye OEToolkits" 1.5.0 c1nc2c(c(n1)O)ncn2C3C(C(C(O3)CO)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 
NOS "SYSTEMATIC NAME" ACDLabs              10.04 9-beta-D-ribofuranosyl-9H-purin-6-ol                                    
NOS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-hydroxypurin-9-yl)oxolane-3,4-diol 
# 
