data_X
# 
_chem_comp.id                                    X 
_chem_comp.name                                  
;2'-DEOXY-N7-(8,9-DIHYDRO-9-HYDROXY-10-DEHYDROXY-AFLATOXIN)GUANOSINE MONOPHOSPHATE
;
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C27 H27 N5 O14 P" 
_chem_comp.mon_nstd_parent_comp_id               DG 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        676.502 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     X 
_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        1AG5 
_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 
X P      P    P 0 1 N N N -1.323 7.626  16.426 3.401  -4.805 -0.113 P      X 1  
X OP1    O1P  O 0 1 N N N -0.146 7.202  17.217 2.706  -4.511 1.160  OP1    X 2  
X OP2    O2P  O 0 1 N N N -2.192 8.713  16.929 2.485  -5.776 -1.013 OP2    X 3  
X OP3    O3P  O 0 1 N Y N -0.824 8.005  14.944 4.806  -5.529 0.197  OP3    X 4  
X "O5'"  O5*  O 0 1 N N N -2.241 6.334  16.142 3.669  -3.431 -0.908 "O5'"  X 5  
X "C5'"  C5*  C 0 1 N N N -3.425 6.441  15.341 4.382  -2.571 -0.017 "C5'"  X 6  
X "C4'"  C4*  C 0 1 N N R -4.318 5.221  15.518 4.671  -1.240 -0.715 "C4'"  X 7  
X "O4'"  O4*  O 0 1 N N N -3.658 4.007  15.094 3.455  -0.475 -0.881 "O4'"  X 8  
X "C3'"  C3*  C 0 1 N N S -4.704 5.049  16.980 5.552  -0.334 0.182  "C3'"  X 9  
X "O3'"  O3*  O 0 1 N N N -6.117 5.296  17.126 6.938  -0.623 -0.005 "O3'"  X 10 
X "C2'"  C2*  C 0 1 N N N -4.291 3.630  17.337 5.206  1.080  -0.346 "C2'"  X 11 
X "C1'"  C1*  C 0 1 N N R -3.986 2.954  16.016 3.847  0.898  -1.049 "C1'"  X 12 
X N9     N9   N 0 1 Y N N -2.891 1.963  16.131 2.848  1.779  -0.439 N9     X 13 
X C8     C8   C 0 1 Y N N -1.547 2.138  16.262 1.973  1.442  0.552  C8     X 14 
X N7     N7   N 1 1 Y N N -0.804 1.071  16.288 1.231  2.468  0.853  N7     X 15 
X C5     C5   C 0 1 Y N N -1.762 0.061  16.159 1.581  3.519  0.072  C5     X 16 
X C6     C6   C 0 1 N N N -1.593 -1.349 16.124 1.134  4.856  -0.037 C6     X 17 
X O6     O6   O 0 1 N N N -0.548 -1.994 16.176 0.232  5.274  0.669  O6     X 18 
X N1     N1   N 0 1 N N N -2.810 -2.003 16.001 1.728  5.659  -0.947 N1     X 19 
X C2     C2   C 0 1 N N N -4.041 -1.389 15.917 2.736  5.182  -1.732 C2     X 20 
X N2     N2   N 0 1 N N N -5.093 -2.198 15.816 3.321  6.021  -2.647 N2     X 21 
X N3     N3   N 0 1 N N N -4.209 -0.065 15.945 3.163  3.943  -1.637 N3     X 22 
X C4     C4   C 0 1 Y N N -3.036 0.597  16.069 2.622  3.090  -0.759 C4     X 23 
X C1     C1   C 0 1 N N N -2.185 -2.252 10.134 -7.250 -0.619 -1.397 C1     X 24 
X O1     O1   O 0 1 N N N -1.901 -3.319 9.667  -8.176 0.139  -1.600 O1     X 25 
X C2A    C2A  C 0 1 N N N -3.480 -1.451 9.817  -7.170 -2.065 -1.841 C2A    X 26 
X C3     C3   C 0 1 N N N -3.385 -0.162 10.652 -5.806 -2.569 -1.333 C3     X 27 
X C3A    C3A  C 0 1 N N N -2.094 -0.308 11.366 -5.177 -1.410 -0.628 C3A    X 28 
X C4A    C4A  C 0 1 Y N N -1.577 0.617  12.241 -3.945 -1.305 0.043  C4A    X 29 
X C4B    C4B  C 0 1 Y N N -2.247 1.842  12.535 -2.983 -2.329 0.011  C4B    X 30 
X O4     O4   O 0 1 N N N -3.433 2.078  11.945 -3.249 -3.494 -0.630 O4     X 31 
X CM     CM   C 0 1 N N N -4.116 3.295  12.183 -2.089 -4.316 -0.492 CM     X 32 
X C5B    C5B  C 0 1 Y N N -1.652 2.762  13.414 -1.764 -2.141 0.628  C5B    X 33 
X C5M    C5M  C 0 1 Y N N -0.416 2.424  13.971 -1.485 -0.948 1.302  C5M    X 34 
X O6A    O6A  O 0 1 N N N 0.313  3.213  14.841 -0.348 -0.570 1.945  O6A    X 35 
X C6A    C6A  C 0 1 N N S 1.501  2.508  15.141 -0.643 0.506  2.849  C6A    X 36 
X O7     O7   O 0 1 N N N 1.551  1.989  16.353 0.424  1.457  2.835  O7     X 37 
X C8A    C8A  C 0 1 N N R 0.633  0.908  16.628 0.178  2.482  1.871  C8A    X 38 
X C9     C9   C 0 1 N N R 1.546  0.185  15.607 -1.185 2.204  1.214  C9     X 39 
X O9     O9   O 0 1 N N N 2.871  0.059  16.082 -1.952 3.406  1.122  O9     X 40 
X C9A    C9A  C 0 1 N N R 1.448  1.211  14.414 -1.869 1.189  2.178  C9A    X 41 
X C9B    C9B  C 0 1 Y N N 0.171  1.286  13.702 -2.454 0.047  1.369  C9B    X 42 
X C10    C10  C 0 1 Y N N -0.362 0.353  12.842 -3.685 -0.113 0.765  C10    X 43 
X O10    O10  O 0 1 N N N 0.316  -0.812 12.564 -4.632 0.850  0.878  O10    X 44 
X C11    C11  C 0 1 N N N -0.193 -1.772 11.661 -5.607 0.968  -0.063 C11    X 45 
X O11    O11  O 0 1 N N N 0.465  -2.756 11.471 -6.094 2.041  -0.368 O11    X 46 
X C12    C12  C 0 1 N N N -1.457 -1.455 11.067 -6.031 -0.301 -0.689 C12    X 47 
X HOP2   2HOP H 0 0 N N N -2.947 8.985  16.421 2.348  -6.585 -0.502 HOP2   X 48 
X HOP3   3HOP H 0 0 N N N -1.579 8.277  14.436 5.225  -5.702 -0.657 HOP3   X 49 
X "H5'"  1H5* H 0 1 N N N -3.145 6.530  14.290 5.323  -3.043 0.268  "H5'"  X 50 
X "H5''" 2H5* H 0 0 N N N -3.983 7.335  15.637 3.781  -2.392 0.874  "H5''" X 51 
X "H4'"  H4*  H 0 1 N N N -5.226 5.354  14.928 5.150  -1.409 -1.678 "H4'"  X 52 
X "H3'"  H3*  H 0 1 N N N -4.136 5.755  17.590 5.273  -0.436 1.231  "H3'"  X 53 
X "HO3'" *HO3 H 0 0 N Y N -6.358 5.188  18.038 7.432  0.033  0.506  "HO3'" X 54 
X "H2'"  1H2* H 0 1 N N N -3.394 3.653  17.958 5.961  1.417  -1.057 "H2'"  X 55 
X "H2''" 2H2* H 0 0 N N N -5.091 3.106  17.857 5.116  1.785  0.480  "H2''" X 56 
X "H1'"  H1*  H 0 1 N N N -4.888 2.448  15.666 3.944  1.128  -2.110 "H1'"  X 57 
X H8     H8   H 0 1 N N N -1.111 3.135  16.345 1.906  0.470  1.018  H8     X 58 
X H1     H1   H 0 1 N N N -2.770 -3.010 15.967 1.437  6.579  -1.043 H1     X 59 
X H21    1H2  H 0 1 N N N -4.956 -3.199 15.795 4.039  5.696  -3.213 H21    X 60 
X H22    2H2  H 0 1 N N N -6.025 -1.814 15.761 3.017  6.938  -2.729 H22    X 61 
X H2A1   1H2A H 0 0 N N N -3.525 -1.213 8.756  -7.215 -2.130 -2.929 H2A1   X 62 
X H2A2   2H2A H 0 0 N N N -4.359 -2.025 10.112 -7.978 -2.644 -1.393 H2A2   X 63 
X H31    1H3  H 0 1 N N N -3.371 0.714  10.007 -5.185 -2.881 -2.172 H31    X 64 
X H32    2H3  H 0 1 N N N -4.210 -0.104 11.362 -5.947 -3.398 -0.640 H32    X 65 
X HM1    1HM  H 0 1 N N N -3.394 4.102  12.315 -1.232 -3.814 -0.943 HM1    X 66 
X HM2    2HM  H 0 1 N N N -4.722 3.201  13.084 -1.891 -4.492 0.565  HM2    X 67 
X HM3    3HM  H 0 1 N N N -4.760 3.524  11.335 -2.257 -5.269 -0.994 HM3    X 68 
X H5B    H5B  H 0 1 N N N -2.131 3.697  13.653 -1.018 -2.922 0.591  H5B    X 69 
X H6A    H6A  H 0 1 N N N 2.400  3.075  14.897 -0.864 0.151  3.856  H6A    X 70 
X H8A    H8A  H 0 1 N N N 0.774  0.512  17.634 0.156  3.454  2.365  H8A    X 71 
X H9     H9   H 0 1 N N N 1.131  -0.784 15.328 -1.049 1.761  0.227  H9     X 72 
X HO9    HO9  H 0 1 N N N 3.025  0.744  16.737 -1.451 4.016  0.564  HO9    X 73 
X H9A    H9A  H 0 1 N N N 2.287  1.107  13.727 -2.566 1.650  2.877  H9A    X 74 
# 
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 
X P     OP1    DOUB N N 1  
X P     OP2    SING N N 2  
X P     OP3    SING N N 3  
X P     "O5'"  SING N N 4  
X OP2   HOP2   SING N N 5  
X OP3   HOP3   SING N N 6  
X "O5'" "C5'"  SING N N 7  
X "C5'" "C4'"  SING N N 8  
X "C5'" "H5'"  SING N N 9  
X "C5'" "H5''" SING N N 10 
X "C4'" "O4'"  SING N N 11 
X "C4'" "C3'"  SING N N 12 
X "C4'" "H4'"  SING N N 13 
X "O4'" "C1'"  SING N N 14 
X "C3'" "O3'"  SING N N 15 
X "C3'" "C2'"  SING N N 16 
X "C3'" "H3'"  SING N N 17 
X "O3'" "HO3'" SING N N 18 
X "C2'" "C1'"  SING N N 19 
X "C2'" "H2'"  SING N N 20 
X "C2'" "H2''" SING N N 21 
X "C1'" N9     SING N N 22 
X "C1'" "H1'"  SING N N 23 
X N9    C8     SING Y N 24 
X N9    C4     SING Y N 25 
X C8    N7     DOUB Y N 26 
X C8    H8     SING N N 27 
X N7    C5     SING Y N 28 
X N7    C8A    SING N N 29 
X C5    C6     SING N N 30 
X C5    C4     DOUB Y N 31 
X C6    O6     DOUB N N 32 
X C6    N1     SING N N 33 
X N1    C2     SING N N 34 
X N1    H1     SING N N 35 
X C2    N2     SING N N 36 
X C2    N3     DOUB N N 37 
X N2    H21    SING N N 38 
X N2    H22    SING N N 39 
X N3    C4     SING N N 40 
X C1    O1     DOUB N N 41 
X C1    C2A    SING N N 42 
X C1    C12    SING N N 43 
X C2A   C3     SING N N 44 
X C2A   H2A1   SING N N 45 
X C2A   H2A2   SING N N 46 
X C3    C3A    SING N N 47 
X C3    H31    SING N N 48 
X C3    H32    SING N N 49 
X C3A   C4A    SING N N 50 
X C3A   C12    DOUB N N 51 
X C4A   C4B    SING Y N 52 
X C4A   C10    DOUB Y N 53 
X C4B   O4     SING N N 54 
X C4B   C5B    DOUB Y N 55 
X O4    CM     SING N N 56 
X CM    HM1    SING N N 57 
X CM    HM2    SING N N 58 
X CM    HM3    SING N N 59 
X C5B   C5M    SING Y N 60 
X C5B   H5B    SING N N 61 
X C5M   O6A    SING N N 62 
X C5M   C9B    DOUB Y N 63 
X O6A   C6A    SING N N 64 
X C6A   O7     SING N N 65 
X C6A   C9A    SING N N 66 
X C6A   H6A    SING N N 67 
X O7    C8A    SING N N 68 
X C8A   C9     SING N N 69 
X C8A   H8A    SING N N 70 
X C9    O9     SING N N 71 
X C9    C9A    SING N N 72 
X C9    H9     SING N N 73 
X O9    HO9    SING N N 74 
X C9A   C9B    SING N N 75 
X C9A   H9A    SING N N 76 
X C9B   C10    SING Y N 77 
X C10   O10    SING N N 78 
X O10   C11    SING N N 79 
X C11   O11    DOUB N N 80 
X C11   C12    SING N N 81 
# 
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 
X SMILES           ACDLabs              10.04 "O=P(O)(O)OCC8OC(n2c1N=C(N)NC(=O)c1[n+](c2)C6OC7Oc5cc(OC)c4c(OC(=O)C=3C(=O)CCC=34)c5C7C6O)CC8O" 
X InChI            InChI                1.02b 
;InChI=1/C27H26N5O14P/c1-41-11-5-12-17(21-16(11)8-2-3-9(33)15(8)25(37)45-21)18-20(35)24(46-26(18)44-12)32-7-31(22-19(32)23(36)30-27(28)29-22)14-4-10(34)13(43-14)6-42-47(38,39)40/h5,7,10,13-14,18,20,24,26,34-35H,2-4,6H2,1H3,(H4-,28,29,30,36,38,39,40)/p+1/t10-,13+,14+,18+,20+,24+,26-/m0/s1/fC27H27N5O14P/h30,38-39H,28H2/q+1
;
X InChIKey         InChI                1.02b OBYKYKOLZOZQPE-RSJVJOITDS 
X SMILES_CANONICAL CACTVS               3.341 "COc1cc2O[C@H]3O[C@H]([C@H](O)[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14)[n+]6cn([C@H]7C[C@H](O)[C@@H](CO[P](O)(O)=O)O7)c8N=C(N)NC(=O)c68" 
X SMILES           CACTVS               3.341 "COc1cc2O[CH]3O[CH]([CH](O)[CH]3c2c4OC(=O)C5=C(CCC5=O)c14)[n+]6cn([CH]7C[CH](O)[CH](CO[P](O)(O)=O)O7)c8N=C(N)NC(=O)c68" 
X SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@H]5[C@H]([C@@H](O[C@@H]5O2)[n+]6cn(c7c6C(=O)NC(=N7)N)[C@H]8C[C@@H]([C@H](O8)COP(=O)(O)O)O)O" 
X SMILES           "OpenEye OEToolkits" 1.5.0 "COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)C5C(C(OC5O2)[n+]6cn(c7c6C(=O)NC(=N7)N)C8CC(C(O8)COP(=O)(O)O)O)O" 
# 
_pdbx_chem_comp_identifier.comp_id           X 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        
;2'-deoxy-7-[(6aS,8R,9R,9aR)-9-hydroxy-4-methoxy-1,11-dioxo-1,2,3,6a,8,9,9a,11-octahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-8-yl]guanosine 5'-(dihydrogen phosphate)
;
# 
