data_BA2
# 
_chem_comp.id                                    BA2 
_chem_comp.name                                  "5'-DEOXY-5'-(ETHYLAMINO)-8-{[4-({5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOYL}AMINO)BUTYL]AMINO}ADENOSINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H42 N10 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-07 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        606.741 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BA2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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 
BA2 O31    O31  O 0 1 N N N -26.196 -3.732 9.465  3.498  -11.121 -3.951 O31    BA2 1  
BA2 C30    C30  C 0 1 N N N -26.508 -3.723 8.298  3.184  -10.093 -3.367 C30    BA2 2  
BA2 N32    N32  N 0 1 N N N -25.626 -3.839 7.228  1.883  -9.645  -3.113 N32    BA2 3  
BA2 C33    C33  C 0 1 N N S -26.345 -3.791 5.951  1.864  -8.417  -2.341 C33    BA2 4  
BA2 C28    C28  C 0 1 N N R -27.785 -3.627 6.353  3.356  -8.037  -2.208 C28    BA2 5  
BA2 N29    N29  N 0 1 N N N -27.802 -3.595 7.817  4.059  -9.149  -2.817 N29    BA2 6  
BA2 C27    C27  C 0 1 N N N -28.259 -2.295 5.757  3.651  -6.726  -2.933 C27    BA2 7  
BA2 C26    C26  C 0 1 N N S -26.080 -2.522 5.126  1.089  -7.269  -2.994 C26    BA2 8  
BA2 S25    S25  S 0 1 N N N -26.941 -1.203 6.034  2.297  -6.507  -4.109 S25    BA2 9  
BA2 C24    C24  C 0 1 N N N -24.597 -2.138 5.033  -0.187 -7.663  -3.717 C24    BA2 10 
BA2 C23    C23  C 0 1 N N N -23.651 -3.276 5.432  -0.902 -6.443  -4.298 C23    BA2 11 
BA2 C22    C22  C 0 1 N N N -22.218 -2.764 5.362  -2.202 -6.844  -5.001 C22    BA2 12 
BA2 C21    C21  C 0 1 N N N -21.223 -3.866 5.745  -2.953 -5.640  -5.567 C21    BA2 13 
BA2 C19    C19  C 0 1 N N N -20.590 -3.564 7.096  -3.417 -4.655  -4.507 C19    BA2 14 
BA2 O20    O20  O 0 1 N N N -20.870 -2.572 7.749  -3.728 -4.986  -3.366 O20    BA2 15 
BA2 N18    N18  N 0 1 N N N -19.668 -4.503 7.527  -3.467 -3.359  -4.999 N18    BA2 16 
BA2 C17    C17  C 0 1 N N N -18.990 -4.317 8.816  -3.902 -2.247  -4.187 C17    BA2 17 
BA2 C16    C16  C 0 1 N N N -18.951 -5.603 9.647  -2.738 -1.602  -3.446 C16    BA2 18 
BA2 C15    C15  C 0 1 N N N -18.390 -5.216 11.015 -3.184 -0.403  -2.601 C15    BA2 19 
BA2 C14    C14  C 0 1 N N N -18.350 -3.449 11.599 -2.028 0.239   -1.841 C14    BA2 20 
BA2 N13    N13  N 0 1 N N N -18.551 -3.698 13.017 -1.404 -0.671  -0.921 N13    BA2 21 
BA2 C8     C8   C 0 1 Y N N -19.603 -2.912 13.627 -0.318 -0.342  -0.119 C8     BA2 22 
BA2 N9     N9   N 0 1 Y N N -20.170 -3.189 14.945 0.175  -1.292  0.707  N9     BA2 23 
BA2 C4     C4   C 0 1 Y N N -20.568 -1.983 15.593 1.218  -0.707  1.366  C4     BA2 24 
BA2 C5     C5   C 0 1 Y N N -20.214 -0.910 14.624 1.277  0.588   0.875  C5     BA2 25 
BA2 N7     N7   N 0 1 Y N N -19.639 -1.464 13.444 0.297  0.796   -0.062 N7     BA2 26 
BA2 C6     C6   C 0 1 Y N N -20.751 0.503  14.812 2.271  1.412   1.392  C6     BA2 27 
BA2 N6     N6   N 0 1 N N N -19.892 1.547  14.335 2.404  2.740   0.950  N6     BA2 28 
BA2 N3     N3   N 0 1 Y N N -21.394 -1.699 16.732 2.017  -1.261  2.291  N3     BA2 29 
BA2 C2     C2   C 0 1 Y N N -21.711 -0.329 17.092 2.937  -0.368  2.716  C2     BA2 30 
BA2 N1     N1   N 0 1 Y N N -21.343 0.701  16.132 3.114  0.919   2.331  N1     BA2 31 
BA2 "C1'"  C1*  C 0 1 N N R -20.406 -4.446 15.662 -0.285 -2.667  0.888  "C1'"  BA2 32 
BA2 "C2'"  C2*  C 0 1 N N R -21.204 -5.526 14.935 0.454  -3.686  0.033  "C2'"  BA2 33 
BA2 "O2'"  O2*  O 0 1 N N N -22.594 -5.261 14.809 -0.086 -3.771  -1.270 "O2'"  BA2 34 
BA2 "C3'"  C3*  C 0 1 N N S -20.820 -6.794 15.685 0.261  -4.954  0.841  "C3'"  BA2 35 
BA2 "O3'"  O3*  O 0 1 N N N -21.887 -7.240 16.504 -1.058 -5.458  0.627  "O3'"  BA2 36 
BA2 "C4'"  C4*  C 0 1 N N R -19.722 -6.411 16.662 0.366  -4.445  2.275  "C4'"  BA2 37 
BA2 "O4'"  O4*  O 0 1 N N N -19.413 -5.022 16.511 -0.085 -3.071  2.256  "O4'"  BA2 38 
BA2 "C5'"  C5*  C 0 1 N N N -18.564 -7.392 16.548 1.790  -4.476  2.812  "C5'"  BA2 39 
BA2 N10    N10  N 0 1 N N N -17.290 -6.829 16.927 1.817  -3.980  4.149  N10    BA2 40 
BA2 C11    C11  C 0 1 N N N -16.263 -7.820 17.149 3.170  -3.999  4.717  C11    BA2 41 
BA2 C12    C12  C 0 1 N N N -15.074 -7.197 17.816 3.166  -3.527  6.132  C12    BA2 42 
BA2 H32    H32  H 0 1 N N N -25.049 -4.676 7.304  1.052  -10.169 -3.370 H32    BA2 43 
BA2 H29    H29  H 0 1 N N N -28.614 -3.496 8.426  5.070  -9.242  -2.834 H29    BA2 44 
BA2 H33    H33  H 0 1 N N N -26.053 -4.686 5.354  1.428  -8.669  -1.367 H33    BA2 45 
BA2 H28    H28  H 0 1 N N N -28.452 -4.445 5.993  3.678  -7.983  -1.163 H28    BA2 46 
BA2 H26    H26  H 0 1 N N N -26.424 -2.683 4.078  0.843  -6.520  -2.233 H26    BA2 47 
BA2 H271   1H27 H 0 0 N N N -29.237 -1.939 6.158  3.620  -5.888  -2.229 H271   BA2 48 
BA2 H272   2H27 H 0 0 N N N -28.579 -2.361 4.691  4.620  -6.718  -3.441 H272   BA2 49 
BA2 H241   1H24 H 0 0 N N N -24.387 -1.220 5.630  0.057  -8.369  -4.520 H241   BA2 50 
BA2 H242   2H24 H 0 0 N N N -24.350 -1.755 4.015  -0.850 -8.185  -3.017 H242   BA2 51 
BA2 H231   1H23 H 0 0 N N N -23.807 -4.195 4.820  -0.241 -5.937  -5.011 H231   BA2 52 
BA2 H232   2H23 H 0 0 N N N -23.901 -3.710 6.428  -1.113 -5.729  -3.493 H232   BA2 53 
BA2 H221   1H22 H 0 0 N N N -22.077 -1.848 5.983  -2.844 -7.402  -4.309 H221   BA2 54 
BA2 H222   2H22 H 0 0 N N N -21.985 -2.328 4.363  -1.961 -7.523  -5.829 H222   BA2 55 
BA2 H211   1H21 H 0 0 N N N -20.455 -4.025 4.953  -2.331 -5.116  -6.302 H211   BA2 56 
BA2 H212   2H21 H 0 0 N N N -21.694 -4.876 5.724  -3.851 -5.995  -6.088 H212   BA2 57 
BA2 H18    H18  H 0 1 N N N -19.495 -5.302 6.917  -3.188 -3.186  -5.960 H18    BA2 58 
BA2 H171   1H17 H 0 0 N N N -19.447 -3.480 9.393  -4.664 -2.609  -3.489 H171   BA2 59 
BA2 H172   2H17 H 0 0 N N N -17.966 -3.899 8.675  -4.373 -1.517  -4.853 H172   BA2 60 
BA2 H161   1H16 H 0 0 N N N -18.387 -6.430 9.156  -1.992 -1.272  -4.179 H161   BA2 61 
BA2 H162   2H16 H 0 0 N N N -19.936 -6.123 9.704  -2.258 -2.351  -2.806 H162   BA2 62 
BA2 H151   1H15 H 0 0 N N N -18.954 -4.389 11.506 -3.961 -0.716  -1.893 H151   BA2 63 
BA2 H152   2H15 H 0 0 N N N -17.405 -4.696 10.958 -3.631 0.352   -3.259 H152   BA2 64 
BA2 H141   1H14 H 0 0 N N N -18.175 -2.363 11.418 -2.392 1.087   -1.253 H141   BA2 65 
BA2 H142   2H14 H 0 0 N N N -19.307 -3.586 11.043 -1.257 0.605   -2.526 H142   BA2 66 
BA2 H13    H13  H 0 1 N N N -17.676 -3.573 13.526 -1.776 -1.615  -0.847 H13    BA2 67 
BA2 "H1'"  H1*  H 0 1 N N N -21.071 -3.941 16.400 -1.360 -2.642  0.678  "H1'"  BA2 68 
BA2 H6N1   1H6N H 0 0 N N N -19.655 1.388  13.356 1.862  3.055   0.168  H6N1   BA2 69 
BA2 H6N2   2H6N H 0 0 N N N -20.252 2.493  14.461 3.105  3.328   1.360  H6N2   BA2 70 
BA2 "H2'"  H2*  H 0 1 N N N -20.953 -5.601 13.851 1.520  -3.439  -0.040 "H2'"  BA2 71 
BA2 HA     HA   H 0 1 N N N -23.090 -5.933 14.357 0.656  -3.926  -1.881 HA     BA2 72 
BA2 "H3'"  H3*  H 0 1 N N N -20.533 -7.577 14.945 0.967  -5.750  0.589  "H3'"  BA2 73 
BA2 HB     HB   H 0 1 N N N -21.647 -8.031 16.972 -1.660 -4.707  0.740  HB     BA2 74 
BA2 "H4'"  H4*  H 0 1 N N N -20.049 -6.506 17.724 -0.289 -4.999  2.955  "H4'"  BA2 75 
BA2 "H5'1" 1H5* H 0 0 N N N -18.514 -7.825 15.522 2.415  -3.848  2.188  "H5'1" BA2 76 
BA2 "H5'2" 2H5* H 0 0 N N N -18.774 -8.319 17.131 2.152  -5.496  2.804  "H5'2" BA2 77 
BA2 H10    H10  H 0 1 N N N -17.391 -6.226 17.743 1.473  -3.010  4.187  H10    BA2 78 
BA2 H111   1H11 H 0 0 N N N -15.983 -8.347 16.207 3.544  -5.025  4.657  H111   BA2 79 
BA2 H112   2H11 H 0 0 N N N -16.648 -8.697 17.720 3.801  -3.357  4.096  H112   BA2 80 
BA2 H121   1H12 H 0 0 N N N -15.354 -6.670 18.758 2.809  -2.493  6.198  H121   BA2 81 
BA2 H122   2H12 H 0 0 N N N -14.689 -6.320 17.245 2.533  -4.168  6.755  H122   BA2 82 
BA2 H123   3H12 H 0 0 N N N -14.281 -7.962 17.987 4.184  -3.559  6.537  H123   BA2 83 
BA2 H2C    H2C  H 0 1 N N N -22.196 -0.086 18.026 3.632  -0.732  3.466  H2C    BA2 84 
# 
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 
BA2 O31   C30    DOUB N N 1  
BA2 C30   N32    SING N N 2  
BA2 C30   N29    SING N N 3  
BA2 N32   C33    SING N N 4  
BA2 N32   H32    SING N N 5  
BA2 C33   C28    SING N N 6  
BA2 C33   C26    SING N N 7  
BA2 C33   H33    SING N N 8  
BA2 C28   N29    SING N N 9  
BA2 C28   C27    SING N N 10 
BA2 C28   H28    SING N N 11 
BA2 N29   H29    SING N N 12 
BA2 C27   S25    SING N N 13 
BA2 C27   H271   SING N N 14 
BA2 C27   H272   SING N N 15 
BA2 C26   S25    SING N N 16 
BA2 C26   C24    SING N N 17 
BA2 C26   H26    SING N N 18 
BA2 C24   C23    SING N N 19 
BA2 C24   H241   SING N N 20 
BA2 C24   H242   SING N N 21 
BA2 C23   C22    SING N N 22 
BA2 C23   H231   SING N N 23 
BA2 C23   H232   SING N N 24 
BA2 C22   C21    SING N N 25 
BA2 C22   H221   SING N N 26 
BA2 C22   H222   SING N N 27 
BA2 C21   C19    SING N N 28 
BA2 C21   H211   SING N N 29 
BA2 C21   H212   SING N N 30 
BA2 C19   O20    DOUB N N 31 
BA2 C19   N18    SING N N 32 
BA2 N18   C17    SING N N 33 
BA2 N18   H18    SING N N 34 
BA2 C17   C16    SING N N 35 
BA2 C17   H171   SING N N 36 
BA2 C17   H172   SING N N 37 
BA2 C16   C15    SING N N 38 
BA2 C16   H161   SING N N 39 
BA2 C16   H162   SING N N 40 
BA2 C15   C14    SING N N 41 
BA2 C15   H151   SING N N 42 
BA2 C15   H152   SING N N 43 
BA2 C14   N13    SING N N 44 
BA2 C14   H141   SING N N 45 
BA2 C14   H142   SING N N 46 
BA2 N13   C8     SING N N 47 
BA2 N13   H13    SING N N 48 
BA2 C8    N9     SING Y N 49 
BA2 C8    N7     DOUB Y N 50 
BA2 N9    C4     SING Y N 51 
BA2 N9    "C1'"  SING N N 52 
BA2 C4    C5     DOUB Y N 53 
BA2 C4    N3     SING Y N 54 
BA2 C5    N7     SING Y N 55 
BA2 C5    C6     SING Y N 56 
BA2 C6    N6     SING N N 57 
BA2 C6    N1     DOUB Y N 58 
BA2 N6    H6N1   SING N N 59 
BA2 N6    H6N2   SING N N 60 
BA2 N3    C2     DOUB Y N 61 
BA2 C2    H2C    SING N N 62 
BA2 C2    N1     SING Y N 63 
BA2 "C1'" "C2'"  SING N N 64 
BA2 "C1'" "O4'"  SING N N 65 
BA2 "C1'" "H1'"  SING N N 66 
BA2 "C2'" "O2'"  SING N N 67 
BA2 "C2'" "C3'"  SING N N 68 
BA2 "C2'" "H2'"  SING N N 69 
BA2 "O2'" HA     SING N N 70 
BA2 "C3'" "O3'"  SING N N 71 
BA2 "C3'" "C4'"  SING N N 72 
BA2 "C3'" "H3'"  SING N N 73 
BA2 "O3'" HB     SING N N 74 
BA2 "C4'" "O4'"  SING N N 75 
BA2 "C4'" "C5'"  SING N N 76 
BA2 "C4'" "H4'"  SING N N 77 
BA2 "C5'" N10    SING N N 78 
BA2 "C5'" "H5'1" SING N N 79 
BA2 "C5'" "H5'2" SING N N 80 
BA2 N10   C11    SING N N 81 
BA2 N10   H10    SING N N 82 
BA2 C11   C12    SING N N 83 
BA2 C11   H111   SING N N 84 
BA2 C11   H112   SING N N 85 
BA2 C12   H121   SING N N 86 
BA2 C12   H122   SING N N 87 
BA2 C12   H123   SING N N 88 
# 
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 
BA2 SMILES           ACDLabs              10.04 O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCNc3nc5c(ncnc5n3C4OC(CNCC)C(O)C4O)N 
BA2 InChI            InChI                1.02b 
;InChI=1/C26H42N10O5S/c1-2-28-11-15-20(38)21(39)24(41-15)36-23-19(22(27)31-13-32-23)34-25(36)30-10-6-5-9-29-17(37)8-4-3-7-16-18-14(12-42-16)33-26(40)35-18/h13-16,18,20-21,24,28,38-39H,2-12H2,1H3,(H,29,37)(H,30,34)(H2,27,31,32)(H2,33,35,40)/t14-,15+,16-,18-,20+,21+,24+/m0/s1/f/h29-30,33,35H,27H2
;
BA2 InChIKey         InChI                1.02b GZOCMSGHLSHCGU-VGOOOXDBDC 
BA2 SMILES_CANONICAL CACTVS               3.341 CCNC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(NCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc5c(N)ncnc25 
BA2 SMILES           CACTVS               3.341 CCNC[CH]1O[CH]([CH](O)[CH]1O)n2c(NCCCCNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)nc5c(N)ncnc25 
BA2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCNC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c3c(c(ncn3)N)nc2NCCCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)O 
BA2 SMILES           "OpenEye OEToolkits" 1.5.0 CCNCC1C(C(C(O1)n2c3c(c(ncn3)N)nc2NCCCCNC(=O)CCCCC4C5C(CS4)NC(=O)N5)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 
BA2 "SYSTEMATIC NAME" ACDLabs              10.04 "5'-deoxy-5'-(ethylamino)-8-{[4-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)butyl]amino}adenosine"                                                      
BA2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[4,3-d]imidazol-6-yl]-N-[4-[[6-amino-9-[(2R,3R,4S,5R)-5-(ethylaminomethyl)-3,4-dihydroxy-oxolan-2-yl]purin-8-yl]amino]butyl]pentanamide 
# 
