data_BTX
# 
_chem_comp.id                                    BTX 
_chem_comp.name                                  "((2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)METHYL 5-((3AS,4S,6AR)-2-OXO-HEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL)PENTYL HYDROGEN PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H30 N7 O8 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         BIOTINOL-5-AMP 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-12-05 
_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                        559.533 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BTX 
_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        2EWN 
_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 
BTX P      P    P 0 1 N N R 2.454  44.515 -28.820 0.204   -1.930 0.035  P      BTX 1  
BTX O1P    O1P  O 0 1 N N N 3.530  43.665 -28.192 0.171   -1.359 1.400  O1P    BTX 2  
BTX O2P    O2P  O 0 1 N N N 1.977  45.644 -27.874 -0.071  -3.514 0.109  O2P    BTX 3  
BTX "O5'"  O5*  O 0 1 N N N 1.193  43.599 -29.315 1.650   -1.667 -0.622 "O5'"  BTX 4  
BTX "C5'"  C5*  C 0 1 N N N 0.411  42.810 -28.473 2.618   -2.207 0.280  "C5'"  BTX 5  
BTX "C4'"  C4*  C 0 1 N N R -0.874 42.443 -29.013 4.022   -1.989 -0.288 "C4'"  BTX 6  
BTX "O4'"  O4*  O 0 1 N N N -1.269 43.023 -30.226 4.337   -0.580 -0.325 "O4'"  BTX 7  
BTX "C3'"  C3*  C 0 1 N N S -1.024 41.048 -29.306 5.085   -2.607 0.647  "C3'"  BTX 8  
BTX "O3'"  O3*  O 0 1 N N N -0.754 40.083 -28.317 5.482   -3.895 0.172  "O3'"  BTX 9  
BTX "C2'"  C2*  C 0 1 N N R -2.400 41.014 -29.871 6.269   -1.614 0.578  "C2'"  BTX 10 
BTX "O2'"  O2*  O 0 1 N N N -3.311 40.919 -28.814 7.435   -2.259 0.061  "O2'"  BTX 11 
BTX "C1'"  C1*  C 0 1 N N R -2.469 42.311 -30.683 5.778   -0.513 -0.388 "C1'"  BTX 12 
BTX N9     N9   N 0 1 Y N N -2.366 42.236 -32.157 6.248   0.802  0.055  N9     BTX 13 
BTX C8     C8   C 0 1 Y N N -1.727 41.299 -32.937 5.567   1.676  0.849  C8     BTX 14 
BTX N7     N7   N 0 1 Y N N -1.860 41.643 -34.233 6.279   2.747  1.045  N7     BTX 15 
BTX C5     C5   C 0 1 Y N N -2.596 42.799 -34.297 7.462   2.626  0.395  C5     BTX 16 
BTX C6     C6   C 0 1 Y N N -2.984 43.571 -35.395 8.594   3.445  0.242  C6     BTX 17 
BTX N6     N6   N 0 1 N N N -2.656 43.209 -36.654 8.657   4.686  0.851  N6     BTX 18 
BTX N1     N1   N 0 1 Y N N -3.752 44.749 -35.118 9.604   2.998  -0.497 N1     BTX 19 
BTX C2     C2   C 0 1 Y N N -4.094 45.144 -33.819 9.552   1.815  -1.081 C2     BTX 20 
BTX N3     N3   N 0 1 Y N N -3.677 44.348 -32.733 8.511   1.017  -0.971 N3     BTX 21 
BTX C4     C4   C 0 1 Y N N -2.918 43.197 -33.007 7.454   1.379  -0.252 C4     BTX 22 
BTX CBB    C11B C 0 1 N N N 3.850  45.857 -30.540 -2.169  -1.396 -0.175 CBB    BTX 23 
BTX OBB    O11B O 0 1 N N N 2.870  45.105 -30.115 -0.931  -1.230 -0.868 OBB    BTX 24 
BTX CAB    C10B C 0 1 N N N 3.906  46.064 -32.032 -3.296  -0.749 -0.983 CAB    BTX 25 
BTX C9B    C9B  C 0 1 N N N 3.881  44.889 -33.013 -4.623  -0.926 -0.242 C9B    BTX 26 
BTX C8B    C8B  C 0 1 N N N 4.952  45.058 -34.083 -5.749  -0.280 -1.050 C8B    BTX 27 
BTX C7B    C7B  C 0 1 N N N 4.493  44.648 -35.477 -7.076  -0.457 -0.309 C7B    BTX 28 
BTX C2B    C2B  C 0 1 N N S 5.482  44.942 -36.616 -8.202  0.189  -1.117 C2B    BTX 29 
BTX S1B    S1B  S 0 1 N N N 4.974  44.255 -38.198 -8.050  2.029  -1.112 S1B    BTX 30 
BTX C6B    C6B  C 0 1 N N N 6.500  44.807 -38.922 -9.849  2.415  -1.252 C6B    BTX 31 
BTX C5B    C5B  C 0 1 N N R 7.526  44.372 -37.863 -10.476 1.224  -0.495 C5B    BTX 32 
BTX N1B    N1B  N 0 1 N N N 7.912  42.952 -37.979 -10.681 1.603  0.912  N1B    BTX 33 
BTX C3B    C3B  C 0 1 N N N 7.637  42.293 -36.823 -10.010 0.748  1.696  C3B    BTX 34 
BTX O3B    O3B  O 0 1 N N N 7.871  41.066 -36.606 -10.004 0.826  2.909  O3B    BTX 35 
BTX N2B    N2B  N 0 1 N N N 7.075  43.136 -35.890 -9.347  -0.201 1.021  N2B    BTX 36 
BTX C4B    C4B  C 0 1 N N S 6.947  44.473 -36.430 -9.567  -0.006 -0.422 C4B    BTX 37 
BTX H2P    H2P  H 0 1 N N N 1.879  45.300 -26.994 -0.041  -3.846 -0.799 H2P    BTX 38 
BTX "H5'1" 1H5* H 0 0 N N N 0.213  43.412 -27.574 2.440   -3.275 0.408  "H5'1" BTX 39 
BTX "H5'2" 2H5* H 0 0 N N N 0.967  41.883 -28.270 2.535   -1.706 1.244  "H5'2" BTX 40 
BTX "H4'"  H4*  H 0 1 N N N -1.483 42.811 -28.174 4.098   -2.421 -1.286 "H4'"  BTX 41 
BTX "H3'"  H3*  H 0 1 N N N -0.222 40.710 -29.979 4.703   -2.677 1.665  "H3'"  BTX 42 
BTX H3     H3   H 0 1 N N N -0.693 39.225 -28.720 6.144   -4.230 0.793  H3     BTX 43 
BTX H1     H1   H 0 1 N N N -2.644 40.158 -30.517 6.472   -1.193 1.563  H1     BTX 44 
BTX "H2'"  H2*  H 0 1 N N N -2.839 40.897 -27.990 7.655   -2.973 0.676  "H2'"  BTX 45 
BTX "H1'"  H1*  H 0 1 N N N -3.463 42.751 -30.518 6.123   -0.717 -1.402 "H1'"  BTX 46 
BTX H8     H8   H 0 1 N N N -1.204 40.429 -32.570 4.581   1.505  1.256  H8     BTX 47 
BTX HN61   1HN6 H 0 0 N N N -2.898 43.702 -37.490 9.445   5.241  0.741  HN61   BTX 48 
BTX HN62   2HN6 H 0 0 N N N -2.129 42.361 -36.603 7.911   5.003  1.384  HN62   BTX 49 
BTX H4     H4   H 0 1 N N N -4.668 46.044 -33.652 10.396  1.490  -1.673 H4     BTX 50 
BTX H111   1H11 H 0 0 N N N 4.778  45.333 -30.268 -2.376  -2.458 -0.050 H111   BTX 51 
BTX H112   2H11 H 0 0 N N N 3.736  46.846 -30.072 -2.105  -0.920 0.804  H112   BTX 52 
BTX H101   1H10 H 0 0 N N N 4.914  46.479 -32.179 -3.089  0.314  -1.109 H101   BTX 53 
BTX H102   2H10 H 0 0 N N N 3.023  46.672 -32.278 -3.360  -1.224 -1.962 H102   BTX 54 
BTX H9B1   1H9B H 0 0 N N N 2.895  44.855 -33.500 -4.829  -1.989 -0.117 H9B1   BTX 55 
BTX H9B2   2H9B H 0 0 N N N 4.069  43.956 -32.461 -4.558  -0.451 0.737  H9B2   BTX 56 
BTX H8B1   1H8B H 0 0 N N N 5.790  44.399 -33.810 -5.543  0.783  -1.176 H8B1   BTX 57 
BTX H8B2   2H8B H 0 0 N N N 5.238  46.120 -34.116 -5.813  -0.755 -2.029 H8B2   BTX 58 
BTX H7B1   1H7B H 0 0 N N N 3.596  45.248 -35.691 -7.282  -1.520 -0.184 H7B1   BTX 59 
BTX H7B2   2H7B H 0 0 N N N 4.321  43.562 -35.462 -7.011  0.018  0.670  H7B2   BTX 60 
BTX H2B    H2B  H 0 1 N N N 5.458  46.041 -36.593 -8.223  -0.199 -2.136 H2B    BTX 61 
BTX H6B1   1H6B H 0 0 N N N 6.521  45.885 -39.142 -10.086 3.359  -0.761 H6B1   BTX 62 
BTX H6B2   2H6B H 0 0 N N N 6.689  44.337 -39.899 -10.167 2.428  -2.294 H6B2   BTX 63 
BTX H5B    H5B  H 0 1 N N N 8.380  45.044 -38.036 -11.428 0.951  -0.951 H5B    BTX 64 
BTX H1B    H1B  H 0 1 N N N 8.318  42.535 -38.792 -11.215 2.351  1.222  H1B    BTX 65 
BTX H2     H2   H 0 1 N N N 6.795  42.863 -34.970 -8.809  -0.903 1.418  H2     BTX 66 
BTX H4B    H4B  H 0 1 N N N 7.441  45.175 -35.742 -10.075 -0.874 -0.842 H4B    BTX 67 
# 
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 
BTX P     O1P    DOUB N N 1  
BTX P     O2P    SING N N 2  
BTX P     "O5'"  SING N N 3  
BTX P     OBB    SING N N 4  
BTX O2P   H2P    SING N N 5  
BTX "O5'" "C5'"  SING N N 6  
BTX "C5'" "C4'"  SING N N 7  
BTX "C5'" "H5'1" SING N N 8  
BTX "C5'" "H5'2" SING N N 9  
BTX "C4'" "O4'"  SING N N 10 
BTX "C4'" "C3'"  SING N N 11 
BTX "C4'" "H4'"  SING N N 12 
BTX "O4'" "C1'"  SING N N 13 
BTX "C3'" "O3'"  SING N N 14 
BTX "C3'" "C2'"  SING N N 15 
BTX "C3'" "H3'"  SING N N 16 
BTX "O3'" H3     SING N N 17 
BTX "C2'" "O2'"  SING N N 18 
BTX "C2'" "C1'"  SING N N 19 
BTX "C2'" H1     SING N N 20 
BTX "O2'" "H2'"  SING N N 21 
BTX "C1'" N9     SING N N 22 
BTX "C1'" "H1'"  SING N N 23 
BTX N9    C8     SING Y N 24 
BTX N9    C4     SING Y N 25 
BTX C8    N7     DOUB Y N 26 
BTX C8    H8     SING N N 27 
BTX N7    C5     SING Y N 28 
BTX C5    C6     SING Y N 29 
BTX C5    C4     DOUB Y N 30 
BTX C6    N6     SING N N 31 
BTX C6    N1     DOUB Y N 32 
BTX N6    HN61   SING N N 33 
BTX N6    HN62   SING N N 34 
BTX N1    C2     SING Y N 35 
BTX C2    N3     DOUB Y N 36 
BTX C2    H4     SING N N 37 
BTX N3    C4     SING Y N 38 
BTX CBB   OBB    SING N N 39 
BTX CBB   CAB    SING N N 40 
BTX CBB   H111   SING N N 41 
BTX CBB   H112   SING N N 42 
BTX CAB   C9B    SING N N 43 
BTX CAB   H101   SING N N 44 
BTX CAB   H102   SING N N 45 
BTX C9B   C8B    SING N N 46 
BTX C9B   H9B1   SING N N 47 
BTX C9B   H9B2   SING N N 48 
BTX C8B   C7B    SING N N 49 
BTX C8B   H8B1   SING N N 50 
BTX C8B   H8B2   SING N N 51 
BTX C7B   C2B    SING N N 52 
BTX C7B   H7B1   SING N N 53 
BTX C7B   H7B2   SING N N 54 
BTX C2B   S1B    SING N N 55 
BTX C2B   C4B    SING N N 56 
BTX C2B   H2B    SING N N 57 
BTX S1B   C6B    SING N N 58 
BTX C6B   C5B    SING N N 59 
BTX C6B   H6B1   SING N N 60 
BTX C6B   H6B2   SING N N 61 
BTX C5B   N1B    SING N N 62 
BTX C5B   C4B    SING N N 63 
BTX C5B   H5B    SING N N 64 
BTX N1B   C3B    SING N N 65 
BTX N1B   H1B    SING N N 66 
BTX C3B   O3B    DOUB N N 67 
BTX C3B   N2B    SING N N 68 
BTX N2B   C4B    SING N N 69 
BTX N2B   H2     SING N N 70 
BTX C4B   H4B    SING N N 71 
# 
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 
BTX SMILES           ACDLabs              10.04 O=C1NC2C(SCC2N1)CCCCCOP(=O)(O)OCC5OC(n3c4ncnc(N)c4nc3)C(O)C5O 
BTX InChI            InChI                1.02b 
;InChI=1/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/t10-,11+,12-,13-,15+,16+,19+/m0/s1/f/h25-26,31H,21H2
;
BTX InChIKey         InChI                1.02b KBOGUFFJCBPJEH-KHMMTUKXDX 
BTX SMILES_CANONICAL CACTVS               3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)OCCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O 
BTX SMILES           CACTVS               3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OCCCCC[CH]4SC[CH]5NC(=O)N[CH]45)[CH](O)[CH]3O 
BTX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OCCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)O)N 
BTX SMILES           "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OCCCCCC4C5C(CS4)NC(=O)N5)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 
BTX "SYSTEMATIC NAME" ACDLabs              10.04 "5'-O-[(R)-hydroxy({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}oxy)phosphoryl]adenosine"                                                         
BTX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate" 
# 
