data_3AT
# 
_chem_comp.id                                    3AT 
_chem_comp.name                                  "3'-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                         "CORDYCEPIN TRIPHOSPHATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-06-21 
_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                     3AT 
_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        1F5A 
_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 
3AT PG     PG   P 0 1 N N N 31.233 39.835 -18.520 1.185  -0.229 -6.744 PG     3AT 1  
3AT O1G    O1G  O 0 1 N N N 32.622 39.418 -18.354 1.741  1.129  -6.556 O1G    3AT 2  
3AT O2G    O2G  O 0 1 N N N 30.488 39.130 -19.551 2.113  -1.052 -7.770 O2G    3AT 3  
3AT O3G    O3G  O 0 1 N N N 30.535 39.878 -17.195 -0.306 -0.120 -7.338 O3G    3AT 4  
3AT PB     PB   P 0 1 N N R 30.786 41.838 -20.580 0.203  -0.118 -4.355 PB     3AT 5  
3AT O1B    O1B  O 0 1 N N N 31.703 41.409 -21.688 0.775  1.238  -4.204 O1B    3AT 6  
3AT O2B    O2B  O 0 1 N N N 29.854 42.941 -20.506 -1.272 -0.012 -4.990 O2B    3AT 7  
3AT O3B    O3B  O 0 1 N N N 31.290 41.332 -19.107 1.144  -0.992 -5.327 O3B    3AT 8  
3AT PA     PA   P 0 1 N N S 33.278 43.323 -19.550 -0.833 0.094  -1.996 PA     3AT 9  
3AT O1A    O1A  O 0 1 N N N 32.829 43.775 -18.234 -0.245 1.448  -1.882 O1A    3AT 10 
3AT O2A    O2A  O 0 1 N N N 34.346 42.279 -19.614 -2.291 0.197  -2.671 O2A    3AT 11 
3AT O3A    O3A  O 0 1 N N N 31.964 42.907 -20.433 0.117  -0.827 -2.912 O3A    3AT 12 
3AT "O5'"  O5*  O 0 1 N N N 33.683 44.588 -20.394 -0.964 -0.559 -0.531 "O5'"  3AT 13 
3AT "C5'"  C5*  C 0 1 N N N 32.769 45.678 -20.680 -1.815 0.300  0.229  "C5'"  3AT 14 
3AT "C4'"  C4*  C 0 1 N N S 32.782 46.065 -22.150 -1.982 -0.266 1.640  "C4'"  3AT 15 
3AT "O4'"  O4*  O 0 1 N N N 34.162 46.266 -22.543 -0.705 -0.330 2.311  "O4'"  3AT 16 
3AT "C3'"  C3*  C 0 1 N N N 32.189 45.028 -23.101 -2.835 0.686  2.507  "C3'"  3AT 17 
3AT "C2'"  C2*  C 0 1 N N R 33.411 44.504 -23.791 -2.187 0.601  3.909  "C2'"  3AT 18 
3AT "O2'"  O2*  O 0 1 N N N 33.174 44.082 -25.121 -3.124 0.102  4.865  "O2'"  3AT 19 
3AT "C1'"  C1*  C 0 1 N N R 34.419 45.650 -23.791 -1.017 -0.389 3.720  "C1'"  3AT 20 
3AT N9     N9   N 0 1 Y N N 35.826 45.171 -23.812 0.138  0.029  4.516  N9     3AT 21 
3AT C8     C8   C 0 1 Y N N 36.500 44.385 -22.897 1.127  0.878  4.118  C8     3AT 22 
3AT N7     N7   N 0 1 Y N N 37.738 44.126 -23.199 1.996  1.029  5.076  N7     3AT 23 
3AT C5     C5   C 0 1 Y N N 37.900 44.788 -24.401 1.618  0.292  6.148  C5     3AT 24 
3AT C6     C6   C 0 1 Y N N 39.007 44.922 -25.293 2.152  0.062  7.427  C6     3AT 25 
3AT N6     N6   N 0 1 N N N 40.172 44.348 -25.039 3.328  0.675  7.824  N6     3AT 26 
3AT N1     N1   N 0 1 Y N N 38.849 45.658 -26.422 1.499  -0.753 8.249  N1     3AT 27 
3AT C2     C2   C 0 1 Y N N 37.664 46.235 -26.674 0.377  -1.342 7.879  C2     3AT 28 
3AT N3     N3   N 0 1 Y N N 36.541 46.189 -25.928 -0.156 -1.160 6.689  N3     3AT 29 
3AT C4     C4   C 0 1 Y N N 36.737 45.434 -24.785 0.424  -0.362 5.800  C4     3AT 30 
3AT HOG2   2HOG H 0 0 N N N 29.584 39.401 -19.659 2.111  -0.562 -8.604 HOG2   3AT 31 
3AT HOG3   3HOG H 0 0 N N N 29.631 40.149 -17.303 -0.631 -1.025 -7.445 HOG3   3AT 32 
3AT HOB2   2HOB H 0 0 N N N 29.273 43.212 -19.804 -1.607 -0.915 -5.070 HOB2   3AT 33 
3AT HOA2   2HOA H 0 0 N N N 34.637 41.985 -20.469 -2.637 -0.703 -2.726 HOA2   3AT 34 
3AT "H5'1" 1H5* H 0 0 N N N 31.736 45.440 -20.334 -2.790 0.366  -0.253 "H5'1" 3AT 35 
3AT "H5'2" 2H5* H 0 0 N N N 32.974 46.559 -20.028 -1.370 1.294  0.287  "H5'2" 3AT 36 
3AT "H4'"  H4*  H 0 1 N N N 32.145 46.976 -22.233 -2.440 -1.254 1.600  "H4'"  3AT 37 
3AT "H3'1" 1H3* H 0 0 N N N 31.551 44.252 -22.616 -2.783 1.704  2.121  "H3'1" 3AT 38 
3AT "H3'2" 2H3* H 0 0 N N N 31.391 45.410 -23.779 -3.870 0.344  2.545  "H3'2" 3AT 39 
3AT "H2'1" 1H2* H 0 0 N N N 33.775 43.599 -23.250 -1.813 1.578  4.216  "H2'1" 3AT 40 
3AT "HO2'" HO2* H 0 0 N N N 33.949 43.749 -25.558 -3.857 0.733  4.893  "HO2'" 3AT 41 
3AT "H1'"  H1*  H 0 1 N N N 34.311 46.307 -24.685 -1.324 -1.396 3.999  "H1'"  3AT 42 
3AT H8     H8   H 0 1 N N N 36.068 43.981 -21.965 1.182  1.355  3.151  H8     3AT 43 
3AT HN61   1HN6 H 0 0 N N N 40.962 44.443 -25.676 3.685  0.511  8.711  HN61   3AT 44 
3AT HN62   2HN6 H 0 0 N N N 40.006 43.352 -24.891 3.797  1.265  7.214  HN62   3AT 45 
3AT H2     H2   H 0 1 N N N 37.606 46.818 -27.608 -0.120 -1.997 8.578  H2     3AT 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 
3AT PG    O1G    DOUB N N 1  
3AT PG    O2G    SING N N 2  
3AT PG    O3G    SING N N 3  
3AT PG    O3B    SING N N 4  
3AT O2G   HOG2   SING N N 5  
3AT O3G   HOG3   SING N N 6  
3AT PB    O1B    DOUB N N 7  
3AT PB    O2B    SING N N 8  
3AT PB    O3B    SING N N 9  
3AT PB    O3A    SING N N 10 
3AT O2B   HOB2   SING N N 11 
3AT PA    O1A    DOUB N N 12 
3AT PA    O2A    SING N N 13 
3AT PA    O3A    SING N N 14 
3AT PA    "O5'"  SING N N 15 
3AT O2A   HOA2   SING N N 16 
3AT "O5'" "C5'"  SING N N 17 
3AT "C5'" "C4'"  SING N N 18 
3AT "C5'" "H5'1" SING N N 19 
3AT "C5'" "H5'2" SING N N 20 
3AT "C4'" "O4'"  SING N N 21 
3AT "C4'" "C3'"  SING N N 22 
3AT "C4'" "H4'"  SING N N 23 
3AT "O4'" "C1'"  SING N N 24 
3AT "C3'" "C2'"  SING N N 25 
3AT "C3'" "H3'1" SING N N 26 
3AT "C3'" "H3'2" SING N N 27 
3AT "C2'" "O2'"  SING N N 28 
3AT "C2'" "C1'"  SING N N 29 
3AT "C2'" "H2'1" SING N N 30 
3AT "O2'" "HO2'" SING N N 31 
3AT "C1'" N9     SING N N 32 
3AT "C1'" "H1'"  SING N N 33 
3AT N9    C8     SING Y N 34 
3AT N9    C4     SING Y N 35 
3AT C8    N7     DOUB Y N 36 
3AT C8    H8     SING N N 37 
3AT N7    C5     SING Y N 38 
3AT C5    C6     SING Y N 39 
3AT C5    C4     DOUB Y N 40 
3AT C6    N6     SING N N 41 
3AT C6    N1     DOUB Y N 42 
3AT N6    HN61   SING N N 43 
3AT N6    HN62   SING N N 44 
3AT N1    C2     SING Y N 45 
3AT C2    N3     DOUB Y N 46 
3AT C2    H2     SING N N 47 
3AT 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 
3AT SMILES           ACDLabs              10.04 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3 
3AT InChI            InChI                1.02b 
InChI=1/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1/f/h17-18,20,22H,11H2 
3AT InChIKey         InChI                1.02b NLIHPCYXRYQPSD-NLPGWPDGDL 
3AT SMILES_CANONICAL CACTVS               3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)C[C@H]3O 
3AT SMILES           CACTVS               3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[CH]3O 
3AT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C[C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N 
3AT SMILES           "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)C3C(CC(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 
3AT "SYSTEMATIC NAME" ACDLabs              10.04 
;3'-deoxyadenosine 5'-(tetrahydrogen triphosphate)
;
3AT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate" 
# 
