data_IDP
# 
_chem_comp.id                                    IDP 
_chem_comp.name                                  "INOSINE-5'-DIPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N4 O11 P2" 
_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                        428.186 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IDP 
_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        1MRD 
_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 
IDP PB     PB   P 0 1 N N N -16.575 15.386 55.298 -1.115 0.241  -5.720 PB     IDP 1  
IDP O1B    O1B  O 0 1 N N N -15.525 14.763 56.160 -1.680 -1.113 -5.534 O1B    IDP 2  
IDP O2B    O2B  O 0 1 N N N -17.704 14.459 54.989 -2.135 1.134  -6.588 O2B    IDP 3  
IDP O3B    O3B  O 0 1 N N N -17.031 16.728 55.778 0.294  0.133  -6.491 O3B    IDP 4  
IDP PA     PA   P 0 1 N N R -16.365 15.995 52.406 0.136  -0.010 -3.472 PA     IDP 5  
IDP O1A    O1A  O 0 1 N N N -15.553 15.272 51.390 1.412  -0.105 -4.215 O1A    IDP 6  
IDP O2A    O2A  O 0 1 N N N -16.487 17.467 52.397 -0.499 -1.480 -3.307 O2A    IDP 7  
IDP O3A    O3A  O 0 1 N N N -15.832 15.623 53.870 -0.888 0.930  -4.282 O3A    IDP 8  
IDP "O5'"  O5*  O 0 1 N N N -17.836 15.357 52.230 0.409  0.621  -2.016 "O5'"  IDP 9  
IDP "C5'"  C5*  C 0 1 N N N -19.031 16.137 52.019 1.320  -0.253 -1.350 "C5'"  IDP 10 
IDP "C4'"  C4*  C 0 1 N N R -19.686 15.991 50.642 1.623  0.292  0.046  "C4'"  IDP 11 
IDP "O4'"  O4*  O 0 1 N N N -19.780 17.086 49.726 0.413  0.355  0.835  "O4'"  IDP 12 
IDP "C3'"  C3*  C 0 1 N N S -19.678 14.741 49.793 2.546  -0.674 0.821  "C3'"  IDP 13 
IDP "O3'"  O3*  O 0 1 N N N -20.936 14.454 49.198 3.903  -0.233 0.752  "O3'"  IDP 14 
IDP "C2'"  C2*  C 0 1 N N R -18.731 15.190 48.732 2.028  -0.607 2.275  "C2'"  IDP 15 
IDP "O2'"  O2*  O 0 1 N N N -18.767 14.423 47.540 3.051  -0.126 3.149  "O2'"  IDP 16 
IDP "C1'"  C1*  C 0 1 N N R -18.931 16.690 48.649 0.853  0.393  2.210  "C1'"  IDP 17 
IDP N9     N9   N 0 1 Y N N -17.682 17.448 48.524 -0.225 -0.028 3.106  N9     IDP 18 
IDP C8     C8   C 0 1 Y N N -16.468 16.985 48.856 -1.269 -0.842 2.782  C8     IDP 19 
IDP N7     N7   N 0 1 Y N N -15.517 17.797 48.408 -2.038 -1.006 3.820  N7     IDP 20 
IDP C5     C5   C 0 1 Y N N -16.152 18.799 47.806 -1.534 -0.309 4.865  C5     IDP 21 
IDP C6     C6   C 0 1 N N N -15.585 20.024 47.113 -1.933 -0.119 6.212  C6     IDP 22 
IDP O6     O6   O 0 1 N N N -14.403 20.317 46.934 -2.940 -0.649 6.648  O6     IDP 23 
IDP N1     N1   N 0 1 N N N -16.617 20.822 46.672 -1.166 0.666  7.000  N1     IDP 24 
IDP C2     C2   C 0 1 N N N -17.957 20.596 46.844 -0.046 1.252  6.504  C2     IDP 25 
IDP N3     N3   N 0 1 N N N -18.407 19.476 47.375 0.333  1.086  5.268  N3     IDP 26 
IDP C4     C4   C 0 1 Y N N -17.530 18.589 47.869 -0.367 0.318  4.422  C4     IDP 27 
IDP HOB2   2HOB H 0 0 N N N -18.371 14.855 54.441 -2.243 0.687  -7.439 HOB2   IDP 28 
IDP HOB3   3HOB H 0 0 N N N -17.698 17.124 55.230 0.627  1.036  -6.591 HOB3   IDP 29 
IDP HOA2   2HOA H 0 0 N N N -17.005 17.928 53.045 -1.327 -1.374 -2.819 HOA2   IDP 30 
IDP "H5'1" 1H5* H 0 0 N N N -19.775 15.916 52.819 2.245  -0.319 -1.923 "H5'1" IDP 31 
IDP "H5'2" 2H5* H 0 0 N N N -18.825 17.212 52.230 0.875  -1.245 -1.264 "H5'2" IDP 32 
IDP "H4'"  H4*  H 0 1 N N N -20.543 15.912 51.350 2.082  1.278  -0.023 "H4'"  IDP 33 
IDP "H3'"  H3*  H 0 1 N N N -19.422 13.815 50.360 2.454  -1.687 0.429  "H3'"  IDP 34 
IDP "HO3'" *HO3 H 0 0 N N N -20.931 13.668 48.664 4.426  -0.855 1.276  "HO3'" IDP 35 
IDP "H2'"  H2*  H 0 1 N N N -17.662 14.990 48.980 1.678  -1.587 2.601  "H2'"  IDP 36 
IDP "HO2'" *HO2 H 0 0 N N N -18.163 14.709 46.864 3.780  -0.760 3.102  "HO2'" IDP 37 
IDP "H1'"  H1*  H 0 1 N N N -19.444 16.947 47.693 1.194  1.395  2.472  "H1'"  IDP 38 
IDP H8     H8   H 0 1 N N N -16.276 16.058 49.422 -1.434 -1.284 1.811  H8     IDP 39 
IDP HN1    HN1  H 0 1 N N N -16.362 21.669 46.164 -1.417 0.813  7.925  HN1    IDP 40 
IDP H2     H2   H 0 1 N N N -18.705 21.347 46.542 0.548  1.875  7.154  H2     IDP 41 
# 
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 
IDP PB    O1B    DOUB N N 1  
IDP PB    O2B    SING N N 2  
IDP PB    O3B    SING N N 3  
IDP PB    O3A    SING N N 4  
IDP O2B   HOB2   SING N N 5  
IDP O3B   HOB3   SING N N 6  
IDP PA    O1A    DOUB N N 7  
IDP PA    O2A    SING N N 8  
IDP PA    O3A    SING N N 9  
IDP PA    "O5'"  SING N N 10 
IDP O2A   HOA2   SING N N 11 
IDP "O5'" "C5'"  SING N N 12 
IDP "C5'" "C4'"  SING N N 13 
IDP "C5'" "H5'1" SING N N 14 
IDP "C5'" "H5'2" SING N N 15 
IDP "C4'" "O4'"  SING N N 16 
IDP "C4'" "C3'"  SING N N 17 
IDP "C4'" "H4'"  SING N N 18 
IDP "O4'" "C1'"  SING N N 19 
IDP "C3'" "O3'"  SING N N 20 
IDP "C3'" "C2'"  SING N N 21 
IDP "C3'" "H3'"  SING N N 22 
IDP "O3'" "HO3'" SING N N 23 
IDP "C2'" "O2'"  SING N N 24 
IDP "C2'" "C1'"  SING N N 25 
IDP "C2'" "H2'"  SING N N 26 
IDP "O2'" "HO2'" SING N N 27 
IDP "C1'" N9     SING N N 28 
IDP "C1'" "H1'"  SING N N 29 
IDP N9    C8     SING Y N 30 
IDP N9    C4     SING Y N 31 
IDP C8    N7     DOUB Y N 32 
IDP C8    H8     SING N N 33 
IDP N7    C5     SING Y N 34 
IDP C5    C6     SING N N 35 
IDP C5    C4     DOUB Y N 36 
IDP C6    O6     DOUB N N 37 
IDP C6    N1     SING N N 38 
IDP N1    C2     SING N N 39 
IDP N1    HN1    SING N N 40 
IDP C2    N3     DOUB N N 41 
IDP C2    H2     SING N N 42 
IDP N3    C4     SING N N 43 
# 
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 
IDP SMILES           ACDLabs              10.04 O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=CNC1=O)C(O)C3O                                                                                                                                                   
IDP InChI            InChI                1.02b InChI=1/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h12,18-19,21H 
IDP InChIKey         InChI                1.02b JPXZQMKKFWMMGK-WIQGIWFRDD                                                                                                                                                                           
IDP SMILES_CANONICAL CACTVS               3.341 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC=Nc23                                                                                                                         
IDP SMILES           CACTVS               3.341 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC=Nc23                                                                                                                                 
IDP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O)O)O)N=CNC2=O                                                                                                                         
IDP SMILES           "OpenEye OEToolkits" 1.5.0 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=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 
IDP "SYSTEMATIC NAME" ACDLabs              10.04 
;inosine 5'-(trihydrogen diphosphate)
;
IDP "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 phosphono hydrogen phosphate" 
# 
