data_I
# 
_chem_comp.id                                    I 
_chem_comp.name                                  "INOSINIC ACID" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C10 H13 N4 O8 P" 
_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                    2008-10-15 
_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                        348.206 
_chem_comp.one_letter_code                       I 
_chem_comp.three_letter_code                     I 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
I OP3    O3P  O 0 1 N Y N 23.102 7.014 5.552  -5.144 -2.442 0.474  OP3    I 1  
I P      P    P 0 1 N N N 21.666 7.423 4.970  -4.669 -0.936 0.160  P      I 2  
I OP1    O1P  O 0 1 N N N 21.575 6.862 3.576  -5.308 -0.468 -1.090 OP1    I 3  
I OP2    O2P  O 0 1 N N N 21.374 8.868 5.211  -5.099 0.027  1.376  OP2    I 4  
I "O5'"  O5*  O 0 1 N N N 20.691 6.537 5.854  -3.068 -0.903 -0.011 "O5'"  I 5  
I "C5'"  C5*  C 0 1 N N N 20.871 5.133 5.876  -2.722 0.427  -0.403 "C5'"  I 6  
I "C4'"  C4*  C 0 1 N N R 20.206 4.534 7.092  -1.206 0.528  -0.583 "C4'"  I 7  
I "O4'"  O4*  O 0 1 N N N 20.884 4.967 8.303  -0.532 0.360  0.682  "O4'"  I 8  
I "C3'"  C3*  C 0 1 N N S 18.772 4.939 7.362  -0.803 1.959  -1.021 "C3'"  I 9  
I "O3'"  O3*  O 0 1 N N N 17.863 4.287 6.486  -1.611 2.939  -0.368 "O3'"  I 10 
I "C2'"  C2*  C 0 1 N N R 18.630 4.463 8.799  0.666  2.043  -0.538 "C2'"  I 11 
I "O2'"  O2*  O 0 1 N N N 18.536 3.057 8.905  0.935  3.331  0.020  "O2'"  I 12 
I "C1'"  C1*  C 0 1 N N R 19.983 4.873 9.395  0.771  0.953  0.545  "C1'"  I 13 
I N9     N9   N 0 1 Y N N 19.865 6.180 10.026 1.741  -0.065 0.135  N9     I 14 
I C8     C8   C 0 1 Y N N 20.230 7.380 9.498  1.459  -1.238 -0.500 C8     I 15 
I N7     N7   N 0 1 Y N N 19.945 8.395 10.276 2.560  -1.900 -0.712 N7     I 16 
I C5     C5   C 0 1 Y N N 19.364 7.811 11.402 3.607  -1.194 -0.227 C5     I 17 
I C6     C6   C 0 1 N N N 18.839 8.409 12.631 5.007  -1.409 -0.175 C6     I 18 
I O6     O6   O 0 1 N N N 18.791 9.629 12.967 5.502  -2.422 -0.638 O6     I 19 
I N1     N1   N 0 1 N N N 18.343 7.438 13.485 5.778  -0.461 0.402  N1     I 20 
I C2     C2   C 0 1 N N N 18.339 6.090 13.227 5.216  0.663  0.914  C2     I 21 
I N3     N3   N 0 1 N N N 18.825 5.525 12.126 3.931  0.876  0.875  N3     I 22 
I C4     C4   C 0 1 Y N N 19.316 6.438 11.261 3.096  -0.010 0.315  C4     I 23 
I HOP3   3HOP H 0 0 N N N ?      ?     ?      -6.106 -2.418 0.569  HOP3   I 24 
I HOP2   2HOP H 0 0 N N N ?      ?     ?      -4.662 -0.313 2.169  HOP2   I 25 
I "H5'"  1H5* H 0 1 N N N ?      ?     ?      -3.044 1.128  0.368  "H5'"  I 26 
I "H5''" 2H5* H 0 0 N N N ?      ?     ?      -3.217 0.669  -1.343 "H5''" I 27 
I "H4'"  H4*  H 0 1 N N N ?      ?     ?      -0.855 -0.209 -1.306 "H4'"  I 28 
I "H3'"  H3*  H 0 1 N N N ?      ?     ?      -0.863 2.066  -2.104 "H3'"  I 29 
I "HO3'" H3T  H 0 0 N Y N ?      ?     ?      -1.252 3.804  -0.609 "HO3'" I 30 
I "H2'"  H2*  H 0 1 N N N ?      ?     ?      1.350  1.834  -1.360 "H2'"  I 31 
I "HO2'" 2HO* H 0 0 N N N ?      ?     ?      0.796  3.977  -0.687 "HO2'" I 32 
I "H1'"  H1*  H 0 1 N N N ?      ?     ?      1.076  1.399  1.492  "H1'"  I 33 
I H8     H8   H 0 1 N N N ?      ?     ?      0.471  -1.568 -0.784 H8     I 34 
I H1     H1   H 0 1 N N N ?      ?     ?      6.739  -0.584 0.450  H1     I 35 
I H2     H2   H 0 1 N N N ?      ?     ?      5.855  1.405  1.370  H2     I 36 
# 
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 
I OP3   P      SING N N 1  
I OP3   HOP3   SING N N 2  
I P     OP1    DOUB N N 3  
I P     OP2    SING N N 4  
I P     "O5'"  SING N N 5  
I OP2   HOP2   SING N N 6  
I "O5'" "C5'"  SING N N 7  
I "C5'" "C4'"  SING N N 8  
I "C5'" "H5'"  SING N N 9  
I "C5'" "H5''" SING N N 10 
I "C4'" "O4'"  SING N N 11 
I "C4'" "C3'"  SING N N 12 
I "C4'" "H4'"  SING N N 13 
I "O4'" "C1'"  SING N N 14 
I "C3'" "O3'"  SING N N 15 
I "C3'" "C2'"  SING N N 16 
I "C3'" "H3'"  SING N N 17 
I "O3'" "HO3'" SING N N 18 
I "C2'" "O2'"  SING N N 19 
I "C2'" "C1'"  SING N N 20 
I "C2'" "H2'"  SING N N 21 
I "O2'" "HO2'" SING N N 22 
I "C1'" N9     SING N N 23 
I "C1'" "H1'"  SING N N 24 
I N9    C8     SING Y N 25 
I N9    C4     SING Y N 26 
I C8    N7     DOUB Y N 27 
I C8    H8     SING N N 28 
I N7    C5     SING Y N 29 
I C5    C6     SING N N 30 
I C5    C4     DOUB Y N 31 
I C6    O6     DOUB N N 32 
I C6    N1     SING N N 33 
I N1    C2     SING N N 34 
I N1    H1     SING N N 35 
I C2    N3     DOUB N N 36 
I C2    H2     SING N N 37 
I N3    C4     SING N N 38 
# 
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 
I SMILES           ACDLabs              10.04 O=C1c2ncn(c2N=CN1)C3OC(C(O)C3O)COP(=O)(O)O                                                                                                                                
I InChI            InChI                1.02b InChI=1/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10+/m1/s1/f/h12,18-19H 
I InChIKey         InChI                1.02b GRSZFWQUAKGDAV-UJJOUXKLDR                                                                                                                                                 
I SMILES_CANONICAL CACTVS               3.341 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23                                                                                                           
I SMILES           CACTVS               3.341 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23                                                                                                                  
I SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC2=O                                                                                                            
I SMILES           "OpenEye OEToolkits" 1.5.0 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=CNC2=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 
I "SYSTEMATIC NAME" ACDLabs              10.04 9-(5-O-phosphono-alpha-D-xylofuranosyl)-1,9-dihydro-6H-purin-6-one                            
I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
