data_IG
# 
_chem_comp.id                                    IG 
_chem_comp.name                                  "ISOGUANOSINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C10 H14 N5 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                     2000-11-07 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        363.221 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     IG 
_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        1G3A 
_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 
IG P      P    P 0 1 N N N 1.935  2.643 -10.546 -1.223 0.218  -4.793 P      IG 1  
IG OP1    O1P  O 0 1 N N N 2.567  2.558 -11.880 -1.664 -1.188 -4.657 OP1    IG 2  
IG OP2    O2P  O 0 1 N N N 1.093  1.531 -10.047 -2.480 1.138  -5.201 OP2    IG 3  
IG OP3    O3P  O 0 1 N Y N 1.073  4.002 -10.483 -0.092 0.318  -5.934 OP3    IG 4  
IG "O5'"  O5*  O 0 1 N N N 3.061  2.983 -9.447  -0.618 0.728  -3.391 "O5'"  IG 5  
IG "O3'"  O3*  O 0 1 N N N 6.519  2.882 -7.734  3.525  -0.082 -1.730 "O3'"  IG 6  
IG "C1'"  C1*  C 0 1 N N R 4.052  5.236 -6.476  0.936  0.131  0.524  "C1'"  IG 7  
IG "C2'"  C2*  C 0 1 N N R 5.249  4.322 -6.228  2.145  -0.762 0.172  "C2'"  IG 8  
IG "C3'"  C3*  C 0 1 N N S 5.236  3.424 -7.463  2.263  -0.644 -1.365 "C3'"  IG 9  
IG "C4'"  C4*  C 0 1 N N R 4.789  4.434 -8.520  1.112  0.309  -1.757 "C4'"  IG 10 
IG "C5'"  C5*  C 0 1 N N N 4.163  3.813 -9.771  0.488  -0.123 -3.085 "C5'"  IG 11 
IG "O4'"  O4*  O 0 1 N N N 3.873  5.318 -7.884  0.151  0.187  -0.686 "O4'"  IG 12 
IG "O2'"  O2*  O 0 1 N N N 6.421  5.116 -6.186  3.333  -0.280 0.804  "O2'"  IG 13 
IG N6     N6   N 0 1 N N N -0.462 3.878 -2.687  -2.073 -1.399 5.546  N6     IG 14 
IG O2     O2   O 0 1 N N N 3.339  5.965 -1.302  0.062  2.636  5.104  O2     IG 15 
IG C6     C6   C 0 1 N N N 0.725  4.363 -3.050  -1.321 -0.518 4.819  C6     IG 16 
IG C5     C5   C 0 1 N N N 1.256  4.285 -4.356  -0.890 -0.839 3.530  C5     IG 17 
IG N7     N7   N 0 1 N N N 0.802  3.758 -5.563  -1.042 -1.920 2.720  N7     IG 18 
IG C8     C8   C 0 1 N N N 1.777  4.019 -6.390  -0.428 -1.705 1.595  C8     IG 19 
IG N9     N9   N 0 1 N N N 2.831  4.702 -5.832  0.156  -0.470 1.609  N9     IG 20 
IG C4     C4   C 0 1 N N N 2.499  4.846 -4.508  -0.118 0.103  2.822  C4     IG 21 
IG N3     N3   N 0 1 N N N 3.226  5.431 -3.515  0.182  1.267  3.390  N3     IG 22 
IG C2     C2   C 0 1 N N N 2.722  5.487 -2.247  -0.234 1.557  4.616  C2     IG 23 
IG N1     N1   N 0 1 N N N 1.453  4.964 -2.048  -0.978 0.698  5.335  N1     IG 24 
IG HOP2   2HOP H 0 0 N N N 0.686  1.585 -9.189  -2.812 0.799  -6.043 HOP2   IG 25 
IG HOP3   3HOP H 0 0 N N N 0.666  4.056 -9.625  0.166  1.248  -5.990 HOP3   IG 26 
IG "HO3'" H3T  H 0 0 N Y N 6.510  2.323 -8.502  4.202  -0.718 -1.462 "HO3'" IG 27 
IG "H1'"  H1*  H 0 1 N N N 4.264  6.222 -6.061  1.271  1.129  0.807  "H1'"  IG 28 
IG "H2'"  H2*  H 0 1 N N N 5.141  3.745 -5.311  1.953  -1.795 0.462  "H2'"  IG 29 
IG "H3'"  H3*  H 0 1 N N N 4.482  2.643 -7.351  2.129  -1.617 -1.836 "H3'"  IG 30 
IG "H4'"  H4*  H 0 1 N N N 5.661  5.016 -8.821  1.476  1.334  -1.826 "H4'"  IG 31 
IG "H5'"  1H5* H 0 1 N N N 3.833  4.622 -10.424 1.233  -0.050 -3.877 "H5'"  IG 32 
IG "H5''" 2H5* H 0 0 N N N 4.912  3.221 -10.298 0.142  -1.153 -3.005 "H5''" IG 33 
IG "HO2'" 2HO* H 0 0 N N N 7.154  4.542 -6.431  4.060  -0.840 0.497  "HO2'" IG 34 
IG H61    1H6  H 0 1 N N N -1.028 3.401 -3.371  -2.365 -1.165 6.441  H61    IG 35 
IG H62    2H6  H 0 1 N N N -0.815 4.005 -1.740  -2.317 -2.258 5.166  H62    IG 36 
IG H8     H8   H 0 1 N N N 1.742  3.750 -7.435  -0.387 -2.400 0.770  H8     IG 37 
IG H1     H1   H 0 1 N N N 1.064  5.011 -1.117  -1.266 0.941  6.228  H1     IG 38 
# 
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 
IG P     OP1    DOUB N N 1  
IG P     OP2    SING N N 2  
IG P     OP3    SING N N 3  
IG P     "O5'"  SING N N 4  
IG OP2   HOP2   SING N N 5  
IG OP3   HOP3   SING N N 6  
IG "O5'" "C5'"  SING N N 7  
IG "O3'" "C3'"  SING N N 8  
IG "O3'" "HO3'" SING N N 9  
IG "C1'" "C2'"  SING N N 10 
IG "C1'" "O4'"  SING N N 11 
IG "C1'" N9     SING N N 12 
IG "C1'" "H1'"  SING N N 13 
IG "C2'" "C3'"  SING N N 14 
IG "C2'" "O2'"  SING N N 15 
IG "C2'" "H2'"  SING N N 16 
IG "C3'" "C4'"  SING N N 17 
IG "C3'" "H3'"  SING N N 18 
IG "C4'" "C5'"  SING N N 19 
IG "C4'" "O4'"  SING N N 20 
IG "C4'" "H4'"  SING N N 21 
IG "C5'" "H5'"  SING N N 22 
IG "C5'" "H5''" SING N N 23 
IG "O2'" "HO2'" SING N N 24 
IG N6    C6     SING N N 25 
IG N6    H61    SING N N 26 
IG N6    H62    SING N N 27 
IG O2    C2     DOUB N N 28 
IG C6    C5     DOUB N N 29 
IG C6    N1     SING N N 30 
IG C5    N7     SING N N 31 
IG C5    C4     SING N N 32 
IG N7    C8     DOUB N N 33 
IG C8    N9     SING N N 34 
IG C8    H8     SING N N 35 
IG N9    C4     SING N N 36 
IG C4    N3     DOUB N N 37 
IG N3    C2     SING N N 38 
IG C2    N1     SING N N 39 
IG N1    H1     SING N N 40 
# 
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 
IG SMILES           ACDLabs              10.04 "O=C3N=C1C(N=CN1C2OC(C(O)C2O)COP(=O)(O)O)=C(N)N3"                                                                                                                                    
IG InChI            InChI                1.02b "InChI=1/C10H14N5O8P/c11-7-4-8(14-10(18)13-7)15(2-12-4)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1/f/h13,19-20H,11H2" 
IG InChIKey         InChI                1.02b CGCGQFDYTLYDPF-ARBJTOJUDQ                                                                                                                                                            
IG SMILES_CANONICAL CACTVS               3.341 "NC1=C2N=CN([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(=O)N1"                                                                                                                
IG SMILES           CACTVS               3.341 "NC1=C2N=CN([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)C2=NC(=O)N1"                                                                                                                      
IG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N"                                                                                                                
IG SMILES           "OpenEye OEToolkits" 1.5.0 "C1=NC2=C(NC(=O)N=C2N1C3C(C(C(O3)COP(=O)(O)O)O)O)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 
IG "SYSTEMATIC NAME" ACDLabs              10.04 
;2-oxoadenosine 5'-(dihydrogen phosphate)
;
IG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
