data_IMP
# 
_chem_comp.id                                    IMP 
_chem_comp.name                                  "INOSINIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N4 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               G 
_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                        348.206 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IMP 
_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        ? 
_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 
IMP P      P    P 0 1 N N N -6.309 -31.031 -6.371  -4.669 -0.936 0.160  P      IMP 1  
IMP O1P    O1P  O 0 1 N N N -5.974 -31.929 -5.225  -5.308 -0.468 -1.090 O1P    IMP 2  
IMP O2P    O2P  O 0 1 N N N -5.127 -30.045 -6.559  -5.144 -2.442 0.474  O2P    IMP 3  
IMP O3P    O3P  O 0 1 N N N -7.660 -30.351 -6.258  -5.099 0.027  1.376  O3P    IMP 4  
IMP "O5'"  O5*  O 0 1 N N N -6.393 -31.889 -7.714  -3.068 -0.903 -0.011 "O5'"  IMP 5  
IMP "C5'"  C5*  C 0 1 N N N -5.273 -32.628 -8.138  -2.722 0.427  -0.403 "C5'"  IMP 6  
IMP "C4'"  C4*  C 0 1 N N R -5.557 -33.231 -9.484  -1.206 0.528  -0.583 "C4'"  IMP 7  
IMP "O4'"  O4*  O 0 1 N N N -5.846 -32.248 -10.502 -0.532 0.360  0.682  "O4'"  IMP 8  
IMP "C3'"  C3*  C 0 1 N N S -4.544 -34.176 -10.102 -0.803 1.959  -1.021 "C3'"  IMP 9  
IMP "O3'"  O3*  O 0 1 N N N -4.461 -35.445 -9.389  -1.611 2.939  -0.368 "O3'"  IMP 10 
IMP "C2'"  C2*  C 0 1 N N R -5.090 -34.294 -11.514 0.666  2.043  -0.538 "C2'"  IMP 11 
IMP "O2'"  O2*  O 0 1 N N N -6.177 -35.210 -11.627 0.935  3.331  0.020  "O2'"  IMP 12 
IMP "C1'"  C1*  C 0 1 N N R -5.706 -32.915 -11.763 0.771  0.953  0.545  "C1'"  IMP 13 
IMP N9     N9   N 0 1 Y N N -4.849 -32.059 -12.594 1.741  -0.065 0.135  N9     IMP 14 
IMP C8     C8   C 0 1 Y N N -3.480 -31.777 -12.590 1.459  -1.238 -0.500 C8     IMP 15 
IMP N7     N7   N 0 1 Y N N -3.235 -30.902 -13.584 2.560  -1.900 -0.712 N7     IMP 16 
IMP C5     C5   C 0 1 Y N N -4.418 -30.624 -14.192 3.607  -1.194 -0.227 C5     IMP 17 
IMP C6     C6   C 0 1 N N N -4.745 -29.816 -15.273 5.007  -1.409 -0.175 C6     IMP 18 
IMP O6     O6   O 0 1 N N N -3.856 -29.115 -15.837 5.502  -2.422 -0.638 O6     IMP 19 
IMP N1     N1   N 0 1 N N N -5.983 -29.806 -15.736 5.778  -0.461 0.402  N1     IMP 20 
IMP C2     C2   C 0 1 N N N -6.991 -30.517 -15.060 5.216  0.663  0.914  C2     IMP 21 
IMP N3     N3   N 0 1 N N N -6.670 -31.333 -14.018 3.931  0.876  0.875  N3     IMP 22 
IMP C4     C4   C 0 1 Y N N -5.405 -31.396 -13.581 3.096  -0.010 0.315  C4     IMP 23 
IMP HOP2   2HOP H 0 0 N N N -5.026 -29.843 -7.482  -6.106 -2.418 0.569  HOP2   IMP 24 
IMP HOP3   3HOP H 0 0 N N N -7.868 -30.209 -5.342  -4.662 -0.313 2.169  HOP3   IMP 25 
IMP "H5'1" 1H5* H 0 0 N N N -4.399 -31.963 -8.210  -3.044 1.128  0.368  "H5'1" IMP 26 
IMP "H5'2" 2H5* H 0 0 N N N -5.063 -33.428 -7.413  -3.217 0.669  -1.343 "H5'2" IMP 27 
IMP "H4'"  H4*  H 0 1 N N N -6.427 -33.839 -9.198  -0.855 -0.209 -1.306 "H4'"  IMP 28 
IMP "H3'"  H3*  H 0 1 N N N -3.502 -33.827 -10.066 -0.863 2.066  -2.104 "H3'"  IMP 29 
IMP "HO3'" *HO3 H 0 0 N N N -4.443 -36.160 -10.015 -1.252 3.804  -0.609 "HO3'" IMP 30 
IMP "H2'"  H2*  H 0 1 N N N -4.293 -34.627 -12.195 1.350  1.834  -1.360 "H2'"  IMP 31 
IMP "HO2'" *HO2 H 0 0 N N N -6.511 -35.414 -10.761 0.796  3.977  -0.687 "HO2'" IMP 32 
IMP "H1'"  H1*  H 0 1 N N N -6.665 -33.074 -12.278 1.076  1.399  1.492  "H1'"  IMP 33 
IMP H8     H8   H 0 1 N N N -2.748 -32.188 -11.910 0.471  -1.568 -0.784 H8     IMP 34 
IMP HN1    HN1  H 0 1 N N N -6.203 -29.293 -16.566 6.739  -0.584 0.450  HN1    IMP 35 
IMP H2     H2   H 0 1 N N N -8.021 -30.416 -15.368 5.855  1.405  1.370  H2     IMP 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 
IMP P     O1P    DOUB N N 1  
IMP P     O2P    SING N N 2  
IMP P     O3P    SING N N 3  
IMP P     "O5'"  SING N N 4  
IMP O2P   HOP2   SING N N 5  
IMP O3P   HOP3   SING N N 6  
IMP "O5'" "C5'"  SING N N 7  
IMP "C5'" "C4'"  SING N N 8  
IMP "C5'" "H5'1" SING N N 9  
IMP "C5'" "H5'2" SING N N 10 
IMP "C4'" "O4'"  SING N N 11 
IMP "C4'" "C3'"  SING N N 12 
IMP "C4'" "H4'"  SING N N 13 
IMP "O4'" "C1'"  SING N N 14 
IMP "C3'" "O3'"  SING N N 15 
IMP "C3'" "C2'"  SING N N 16 
IMP "C3'" "H3'"  SING N N 17 
IMP "O3'" "HO3'" SING N N 18 
IMP "C2'" "O2'"  SING N N 19 
IMP "C2'" "C1'"  SING N N 20 
IMP "C2'" "H2'"  SING N N 21 
IMP "O2'" "HO2'" SING N N 22 
IMP "C1'" N9     SING N N 23 
IMP "C1'" "H1'"  SING N N 24 
IMP N9    C8     SING Y N 25 
IMP N9    C4     SING Y N 26 
IMP C8    N7     DOUB Y N 27 
IMP C8    H8     SING N N 28 
IMP N7    C5     SING Y N 29 
IMP C5    C6     SING N N 30 
IMP C5    C4     DOUB Y N 31 
IMP C6    O6     DOUB N N 32 
IMP C6    N1     SING N N 33 
IMP N1    C2     SING N N 34 
IMP N1    HN1    SING N N 35 
IMP C2    N3     DOUB N N 36 
IMP C2    H2     SING N N 37 
IMP 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 
IMP SMILES           ACDLabs              10.04 O=C1c2ncn(c2N=CN1)C3OC(C(O)C3O)COP(=O)(O)O                                                                                                                                
IMP 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 
IMP InChIKey         InChI                1.02b GRSZFWQUAKGDAV-QLPHWURPDC                                                                                                                                                 
IMP 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                                                                                                           
IMP SMILES           CACTVS               3.341 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23                                                                                                                  
IMP 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                                                                                                            
IMP 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 
IMP "SYSTEMATIC NAME" ACDLabs              10.04 
;5'-inosinic acid
;
IMP "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" 
# 
