data_2OA
# 
_chem_comp.id                                    2OA 
_chem_comp.name                                  "2'DEOXYADENOSINE-5'-TRIPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16 N5 O12 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-31 
_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                        491.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2OA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_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 
2OA PG     PG     P 0 1 N N N 46.107 45.182 56.950 6.239  -2.072 -0.467 PG     2OA 1  
2OA O1G    O1G    O 0 1 N N N 45.779 46.330 56.052 6.640  -2.205 0.951  O1G    2OA 2  
2OA O2G    O2G    O 0 1 N N N 47.382 44.497 56.626 7.454  -1.436 -1.311 O2G    2OA 3  
2OA O3G    O3G    O 0 1 N N N 45.972 45.530 58.375 5.875  -3.524 -1.060 O3G    2OA 4  
2OA PB     PB     P 0 1 N N R 43.911 43.740 55.655 4.553  0.302  0.090  PB     2OA 5  
2OA O1B    O1B    O 0 1 N N N 42.975 42.722 55.986 4.985  0.322  1.505  O1B    2OA 6  
2OA O2B    O2B    O 0 1 N N N 43.603 44.767 54.678 5.280  1.494  -0.711 O2B    2OA 7  
2OA O3B    O3B    O 0 1 N N N 45.041 44.015 56.738 4.951  -1.111 -0.572 O3B    2OA 8  
2OA PA     PA     P 0 1 N N R 45.228 42.669 53.257 1.917  1.495  0.734  PA     2OA 9  
2OA O1A    O1A    O 0 1 N N N 46.380 43.396 52.788 2.459  2.872  0.714  O1A    2OA 10 
2OA O2A    O2A    O 0 1 N N N 44.183 42.190 52.351 1.696  1.028  2.259  O2A    2OA 11 
2OA O3A    O3A    O 0 1 N N N 44.917 42.716 54.789 2.957  0.499  0.014  O3A    2OA 12 
2OA "O5'"  "O5'"  O 0 1 N N N 46.172 41.568 53.302 0.510  1.459  -0.048 "O5'"  2OA 13 
2OA "C5'"  "C5'"  C 0 1 N N N 46.609 40.422 53.542 -0.586 2.313  0.285  "C5'"  2OA 14 
2OA "C4'"  "C4'"  C 0 1 N N R 46.520 38.989 53.364 -1.762 2.020  -0.650 "C4'"  2OA 15 
2OA "O4'"  "O4'"  O 0 1 N N N 46.785 38.908 51.948 -2.281 0.694  -0.414 "O4'"  2OA 16 
2OA "C3'"  "C3'"  C 0 1 N N S 47.808 38.874 54.112 -2.964 2.943  -0.320 "C3'"  2OA 17 
2OA "O3'"  "O3'"  O 0 1 N N N 47.713 38.357 55.423 -2.854 4.189  -1.010 "O3'"  2OA 18 
2OA "C2'"  "C2'"  C 0 1 N N N 48.719 38.116 53.139 -4.161 2.119  -0.855 "C2'"  2OA 19 
2OA "C1'"  "C1'"  C 0 1 N N R 48.133 38.409 51.721 -3.627 0.674  -0.917 "C1'"  2OA 20 
2OA N9     N9     N 0 1 Y N N 48.846 39.464 50.986 -4.458 -0.199 -0.084 N9     2OA 21 
2OA C8     C8     C 0 1 Y N N 48.616 40.842 50.945 -4.219 -0.541 1.214  C8     2OA 22 
2OA N7     N7     N 0 1 Y N N 49.425 41.489 50.165 -5.158 -1.332 1.645  N7     2OA 23 
2OA C5     C5     C 0 1 Y N N 50.232 40.470 49.664 -6.056 -1.548 0.654  C5     2OA 24 
2OA C6     C6     C 0 1 Y N N 51.308 40.466 48.731 -7.243 -2.292 0.540  C6     2OA 25 
2OA N6     N6     N 0 1 N N N 51.721 41.568 48.129 -7.725 -3.025 1.610  N6     2OA 26 
2OA N1     N1     N 0 1 Y N N 51.912 39.274 48.447 -7.892 -2.276 -0.620 N1     2OA 27 
2OA C2     C2     C 0 1 Y N N 51.493 38.151 49.029 -7.440 -1.579 -1.647 C2     2OA 28 
2OA N3     N3     N 0 1 Y N N 50.491 38.016 49.900 -6.334 -0.868 -1.586 N3     2OA 29 
2OA C4     C4     C 0 1 Y N N 49.892 39.253 50.171 -5.621 -0.818 -0.466 C4     2OA 30 
2OA HOG2   HOG2   H 0 0 N N N 47.434 44.351 55.689 7.261  -1.320 -2.251 HOG2   2OA 31 
2OA HOG3   HOG3   H 0 0 N N N 45.943 44.735 58.894 6.606  -4.156 -1.029 HOG3   2OA 32 
2OA HOB2   HOB2   H 0 0 N N N 43.536 45.609 55.113 5.042  1.541  -1.648 HOB2   2OA 33 
2OA HOA2   HOA2   H 0 0 N N N 43.370 42.086 52.831 1.342  0.132  2.349  HOA2   2OA 34 
2OA "H5'1" "H5'1" H 0 0 N N N 47.619 40.560 53.129 -0.888 2.132  1.316  "H5'1" 2OA 35 
2OA "H5'2" "H5'2" H 0 0 N N N 45.959 40.356 54.427 -0.284 3.354  0.173  "H5'2" 2OA 36 
2OA "H4'"  "H4'"  H 0 1 N N N 45.677 38.337 53.636 -1.461 2.135  -1.691 "H4'"  2OA 37 
2OA "H3'"  "H3'"  H 0 1 N N N 48.229 39.857 54.372 -3.049 3.101  0.755  "H3'"  2OA 38 
2OA "HO3'" "HO3'" H 0 0 N N N 47.692 37.408 55.389 -3.583 4.800  -0.836 "HO3'" 2OA 39 
2OA "H2'1" "H2'1" H 0 0 N N N 49.758 38.470 53.216 -5.005 2.184  -0.170 "H2'1" 2OA 40 
2OA "H2'2" "H2'2" H 0 0 N N N 48.746 37.038 53.357 -4.447 2.463  -1.849 "H2'2" 2OA 41 
2OA "H1'"  "H1'"  H 0 1 N N N 48.203 37.487 51.125 -3.632 0.321  -1.948 "H1'"  2OA 42 
2OA H8     H8     H 0 1 N N N 47.834 41.325 51.512 -3.375 -0.206 1.798  H8     2OA 43 
2OA HN61   HN61   H 0 0 N N N 51.825 42.298 48.804 -7.242 -3.029 2.452  HN61   2OA 44 
2OA HN62   HN62   H 0 0 N N N 52.601 41.396 47.686 -8.545 -3.535 1.519  HN62   2OA 45 
2OA H2     H2     H 0 1 N N N 52.024 37.248 48.766 -7.998 -1.594 -2.571 H2     2OA 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 
2OA PG    O1G    DOUB N N 1  
2OA PG    O2G    SING N N 2  
2OA PG    O3G    SING N N 3  
2OA PG    O3B    SING N N 4  
2OA O2G   HOG2   SING N N 5  
2OA O3G   HOG3   SING N N 6  
2OA PB    O1B    DOUB N N 7  
2OA PB    O2B    SING N N 8  
2OA PB    O3B    SING N N 9  
2OA PB    O3A    SING N N 10 
2OA O2B   HOB2   SING N N 11 
2OA PA    O1A    DOUB N N 12 
2OA PA    O2A    SING N N 13 
2OA PA    O3A    SING N N 14 
2OA PA    "O5'"  SING N N 15 
2OA O2A   HOA2   SING N N 16 
2OA "O5'" "C5'"  SING N N 17 
2OA "C5'" "C4'"  SING N N 18 
2OA "C5'" "H5'1" SING N N 19 
2OA "C5'" "H5'2" SING N N 20 
2OA "C4'" "O4'"  SING N N 21 
2OA "C4'" "C3'"  SING N N 22 
2OA "C4'" "H4'"  SING N N 23 
2OA "O4'" "C1'"  SING N N 24 
2OA "C3'" "O3'"  SING N N 25 
2OA "C3'" "C2'"  SING N N 26 
2OA "C3'" "H3'"  SING N N 27 
2OA "O3'" "HO3'" SING N N 28 
2OA "C2'" "C1'"  SING N N 29 
2OA "C2'" "H2'1" SING N N 30 
2OA "C2'" "H2'2" SING N N 31 
2OA "C1'" N9     SING N N 32 
2OA "C1'" "H1'"  SING N N 33 
2OA N9    C8     SING Y N 34 
2OA N9    C4     SING Y N 35 
2OA C8    N7     DOUB Y N 36 
2OA C8    H8     SING N N 37 
2OA N7    C5     SING Y N 38 
2OA C5    C6     SING Y N 39 
2OA C5    C4     DOUB Y N 40 
2OA C6    N6     SING N N 41 
2OA C6    N1     DOUB Y N 42 
2OA N6    HN61   SING N N 43 
2OA N6    HN62   SING N N 44 
2OA N1    C2     SING Y N 45 
2OA C2    N3     DOUB Y N 46 
2OA C2    H2     SING N N 47 
2OA 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 
2OA SMILES           ACDLabs              10.04 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O 
2OA InChI            InChI                1.02b 
InChI=1/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h17-18,20,22H,11H2 
2OA InChIKey         InChI                1.02b SUYVUBYJARFZHO-NMFACBEJDB 
2OA SMILES_CANONICAL CACTVS               3.341 Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O3 
2OA SMILES           CACTVS               3.341 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3 
2OA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)N 
2OA SMILES           "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=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 
2OA "SYSTEMATIC NAME" ACDLabs              10.04 
;2'-deoxyadenosine 5'-(tetrahydrogen triphosphate)
;
2OA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate" 
# 
