data_ITT
# 
_chem_comp.id                                    ITT 
_chem_comp.name                                  
;INOSINE 5'-TRIPHOSPHATE
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H15 N4 O14 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "INOSINE TRIPHOSPHATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-09-01 
_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                        508.166 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ITT 
_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 
ITT PG     PG   P 0 1 N N N 49.542 59.202 33.933 -6.224 -1.817 0.021  PG     ITT 1  
ITT O1G    O1G  O 0 1 N N N 50.780 58.891 34.562 -5.417 -2.130 -1.179 O1G    ITT 2  
ITT O2G    O2G  O 0 1 N N N 48.399 59.127 34.866 -6.770 -3.185 0.672  O2G    ITT 3  
ITT O3G    O3G  O 0 1 N N N 49.269 58.291 32.825 -7.470 -0.887 -0.397 O3G    ITT 4  
ITT PB     PB   P 0 1 N N R 48.743 62.047 33.953 -4.488 0.080  0.281  PB     ITT 5  
ITT O1B    O1B  O 0 1 N N N 49.753 63.070 33.875 -4.041 -0.480 -1.014 O1B    ITT 6  
ITT O2B    O2B  O 0 1 N N N 47.449 62.259 33.300 -5.434 1.355  0.017  O2B    ITT 7  
ITT O3B    O3B  O 0 1 N N N 49.313 60.751 33.436 -5.311 -1.040 1.095  O3B    ITT 8  
ITT PA     PA   P 0 1 N N S 48.714 62.398 36.765 -2.228 1.327  0.137  PA     ITT 9  
ITT O1A    O1A  O 0 1 N N N 47.443 61.828 37.447 -2.212 0.647  -1.177 O1A    ITT 10 
ITT O2A    O2A  O 0 1 N N N 49.924 61.873 37.553 -2.760 2.836  -0.046 O2A    ITT 11 
ITT O3A    O3A  O 0 1 N N N 48.281 61.778 35.371 -3.204 0.533  1.141  O3A    ITT 12 
ITT "O5'"  O5*  O 0 1 N N N 48.547 63.980 36.629 -0.738 1.354  0.746  "O5'"  ITT 13 
ITT "C5'"  C5*  C 0 1 N N N 48.820 65.044 37.646 0.100  1.964  -0.238 "C5'"  ITT 14 
ITT "C4'"  C4*  C 0 1 N N R 48.976 66.224 37.010 1.538  2.020  0.280  "C4'"  ITT 15 
ITT "O4'"  O4*  O 0 1 N N N 49.962 66.742 38.028 2.079  0.685  0.411  "O4'"  ITT 16 
ITT "C3'"  C3*  C 0 1 N N S 49.483 66.237 35.543 2.460  2.718  -0.744 "C3'"  ITT 17 
ITT "O3'"  O3*  O 0 1 N N N 48.618 66.067 34.500 2.662  4.086  -0.385 "O3'"  ITT 18 
ITT "C2'"  C2*  C 0 1 N N R 50.348 67.548 35.684 3.787  1.933  -0.656 "C2'"  ITT 19 
ITT "O2'"  O2*  O 0 1 N N N 49.396 68.593 35.191 4.851  2.792  -0.243 "O2'"  ITT 20 
ITT "C1'"  C1*  C 0 1 N N R 50.741 67.686 37.143 3.514  0.852  0.413  "C1'"  ITT 21 
ITT N9     N9   N 0 1 Y N N 52.125 67.594 37.301 4.176  -0.403 0.051  N9     ITT 22 
ITT C8     C8   C 0 1 Y N N 52.914 66.570 37.845 3.612  -1.449 -0.616 C8     ITT 23 
ITT N7     N7   N 0 1 Y N N 54.204 66.704 37.892 4.485  -2.402 -0.771 N7     ITT 24 
ITT C5     C5   C 0 1 Y N N 54.294 67.960 37.331 5.663  -2.029 -0.214 C5     ITT 25 
ITT C6     C6   C 0 1 Y N N 55.411 68.735 37.076 6.924  -2.628 -0.079 C6     ITT 26 
ITT O6     O6   O 0 1 N N N 56.675 68.427 37.314 7.159  -3.867 -0.574 O6     ITT 27 
ITT N1     N1   N 0 1 Y N N 55.218 70.063 36.451 7.881  -1.953 0.545  N1     ITT 28 
ITT C2     C2   C 0 1 Y N N 53.897 70.493 36.146 7.662  -0.745 1.031  C2     ITT 29 
ITT N3     N3   N 0 1 Y N N 52.773 69.798 36.375 6.496  -0.143 0.928  N3     ITT 30 
ITT C4     C4   C 0 1 Y N N 53.030 68.527 36.964 5.480  -0.739 0.315  C4     ITT 31 
ITT H2G    H2G  H 0 1 N N N 48.720 59.111 35.760 -7.311 -3.619 -0.002 H2G    ITT 32 
ITT H3G    H3G  H 0 1 N N N 49.210 58.785 32.016 -7.969 -0.707 0.412  H3G    ITT 33 
ITT H2B    H2B  H 0 1 N N N 46.765 62.305 33.958 -5.702 1.689  0.884  H2B    ITT 34 
ITT H2A    H2A  H 0 1 N N N 50.662 61.765 36.965 -2.754 3.243  0.831  H2A    ITT 35 
ITT "H5'1" 1H5* H 0 0 N N N 49.734 64.799 38.207 -0.254 2.975  -0.440 "H5'1" ITT 36 
ITT "H5'2" 2H5* H 0 0 N N N 47.976 65.110 38.349 0.067  1.378  -1.157 "H5'2" ITT 37 
ITT "H4'"  H4*  H 0 1 N N N 48.053 66.782 36.796 1.575  2.540  1.238  "H4'"  ITT 38 
ITT "H3'"  H3*  H 0 1 N N N 50.013 65.338 35.195 2.039  2.647  -1.747 "H3'"  ITT 39 
ITT H1     H1   H 0 1 N N N 47.728 66.028 34.829 3.267  4.461  -1.040 H1     ITT 40 
ITT "H2'"  H2*  H 0 1 N N N 51.296 67.591 35.128 4.022  1.471  -1.615 "H2'"  ITT 41 
ITT H3     H3   H 0 1 N N N 49.194 69.196 35.896 4.934  3.479  -0.918 H3     ITT 42 
ITT "H1'"  H1*  H 0 1 N N N 50.462 68.695 37.482 3.854  1.191  1.391  "H1'"  ITT 43 
ITT H8     H8   H 0 1 N N N 52.449 65.672 38.224 2.590  -1.483 -0.965 H8     ITT 44 
ITT HO6    HO6  H 0 1 N N N 57.144 68.353 36.491 7.471  -3.750 -1.482 HO6    ITT 45 
ITT H2     H2   H 0 1 N N N 53.789 71.466 35.689 8.470  -0.232 1.532  H2     ITT 46 
# 
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 
ITT PG    O1G    DOUB N N 1  
ITT PG    O2G    SING N N 2  
ITT PG    O3G    SING N N 3  
ITT PG    O3B    SING N N 4  
ITT O2G   H2G    SING N N 5  
ITT O3G   H3G    SING N N 6  
ITT PB    O1B    DOUB N N 7  
ITT PB    O2B    SING N N 8  
ITT PB    O3B    SING N N 9  
ITT PB    O3A    SING N N 10 
ITT O2B   H2B    SING N N 11 
ITT PA    O1A    DOUB N N 12 
ITT PA    O2A    SING N N 13 
ITT PA    O3A    SING N N 14 
ITT PA    "O5'"  SING N N 15 
ITT O2A   H2A    SING N N 16 
ITT "O5'" "C5'"  SING N N 17 
ITT "C5'" "C4'"  SING N N 18 
ITT "C5'" "H5'1" SING N N 19 
ITT "C5'" "H5'2" SING N N 20 
ITT "C4'" "O4'"  SING N N 21 
ITT "C4'" "C3'"  SING N N 22 
ITT "C4'" "H4'"  SING N N 23 
ITT "O4'" "C1'"  SING N N 24 
ITT "C3'" "O3'"  SING N N 25 
ITT "C3'" "C2'"  SING N N 26 
ITT "C3'" "H3'"  SING N N 27 
ITT "O3'" H1     SING N N 28 
ITT "C2'" "O2'"  SING N N 29 
ITT "C2'" "C1'"  SING N N 30 
ITT "C2'" "H2'"  SING N N 31 
ITT "O2'" H3     SING N N 32 
ITT "C1'" N9     SING N N 33 
ITT "C1'" "H1'"  SING N N 34 
ITT N9    C8     SING Y N 35 
ITT N9    C4     SING Y N 36 
ITT C8    N7     DOUB Y N 37 
ITT C8    H8     SING N N 38 
ITT N7    C5     SING Y N 39 
ITT C5    C6     SING Y N 40 
ITT C5    C4     DOUB Y N 41 
ITT C6    O6     SING N N 42 
ITT C6    N1     DOUB Y N 43 
ITT O6    HO6    SING N N 44 
ITT N1    C2     SING Y N 45 
ITT C2    N3     DOUB Y N 46 
ITT C2    H2     SING N N 47 
ITT N3    C4     SING Y N 48 
# 
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 
ITT SMILES           ACDLabs              10.04 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2ncnc1O)C(O)C3O 
ITT InChI            InChI                1.02b 
InChI=1/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(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,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h17-19,21,23H 
ITT InChIKey         InChI                1.02b HAEJPQIATWHALX-ICIGAWKNDS 
ITT 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[P](O)(O)=O)n2cnc3c(O)ncnc23 
ITT SMILES           CACTVS               3.341 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3c(O)ncnc23 
ITT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O 
ITT SMILES           "OpenEye OEToolkits" 1.5.0 c1nc2c(c(n1)O)ncn2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)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 
ITT "SYSTEMATIC NAME" ACDLabs              10.04 9-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-9H-purin-6-ol                
ITT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxypurin-9-yl)oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate" 
# 
