data_Y
# 
_chem_comp.id                                    Y 
_chem_comp.name                                  
;2'-DEOXY-N6-(S)STYRENE OXIDE ADENOSINE MONOPHOSPHATE
;
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 N5 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               DA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_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                        451.370 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     Y 
_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        1AGO 
_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 
Y P      P     P 0 1 N N N -5.676 7.708  17.796 -1.903 -0.105 6.488  P      Y 1  
Y OP1    O1P   O 0 1 N N N -7.016 8.321  17.637 -2.694 0.919  5.771  OP1    Y 2  
Y OP2    O2P   O 0 1 N N N -4.679 8.357  18.680 -2.880 -1.283 6.989  OP2    Y 3  
Y OP3    O3P   O 0 1 N Y N -5.023 7.540  16.316 -1.178 0.566  7.758  OP3    Y 4  
Y "O5'"  O5*   O 0 1 N N N -5.879 6.182  18.307 -0.792 -0.716 5.496  "O5'"  Y 5  
Y "C5'"  C5*   C 0 1 N N N -6.892 5.336  17.749 0.039  0.372  5.088  "C5'"  Y 6  
Y "C4'"  C4*   C 0 1 N N R -6.904 3.948  18.398 1.123  -0.142 4.139  "C4'"  Y 7  
Y "O4'"  O4*   O 0 1 N N N -5.614 3.309  18.271 0.539  -0.622 2.906  "O4'"  Y 8  
Y "C3'"  C3*   C 0 1 N N S -7.244 4.022  19.888 2.041  1.018  3.679  "C3'"  Y 9  
Y "O3'"  O3*   O 0 1 N N N -8.527 3.409  20.130 3.099  1.234  4.615  "O3'"  Y 10 
Y "C2'"  C2*   C 0 1 N N N -6.116 3.293  20.593 2.594  0.482  2.336  "C2'"  Y 11 
Y "C1'"  C1*   C 0 1 N N R -5.287 2.639  19.503 1.580  -0.599 1.915  "C1'"  Y 12 
Y N9     N9    N 0 1 Y N N -3.838 2.723  19.787 1.013  -0.268 0.605  N9     Y 13 
Y C8     C8    C 0 1 Y N N -3.056 3.814  20.002 -0.100 0.483  0.375  C8     Y 14 
Y N7     N7    N 0 1 Y N N -1.793 3.617  20.163 -0.316 0.576  -0.904 N7     Y 15 
Y C5     C5    C 0 1 Y N N -1.696 2.225  20.046 0.645  -0.102 -1.575 C5     Y 16 
Y C6     C6    C 0 1 Y N N -0.612 1.336  20.118 0.915  -0.352 -2.931 C6     Y 17 
Y N6     N6    N 0 1 N N N 0.671  1.757  20.316 0.098  0.163  -3.922 N6     Y 18 
Y N1     N1    N 0 1 Y N N -0.896 0.006  19.960 1.976  -1.090 -3.240 N1     Y 19 
Y C2     C2    C 0 1 Y N N -2.150 -0.397 19.750 2.761  -1.586 -2.301 C2     Y 20 
Y N3     N3    N 0 1 Y N N -3.236 0.368  19.666 2.544  -1.383 -1.018 N3     Y 21 
Y C4     C4    C 0 1 Y N N -2.938 1.670  19.823 1.507  -0.657 -0.614 C4     Y 22 
Y CA     CA    C 0 1 N N S 0.976  3.216  20.451 0.398  -0.102 -5.331 CA     Y 23 
Y CB     CB    C 0 1 N N N 0.895  3.888  19.078 1.316  0.994  -5.873 CB     Y 24 
Y OB     OB    O 0 1 N N N 1.866  3.318  18.213 0.665  2.261  -5.756 OB     Y 25 
Y CJ     CJ    C 0 1 Y N N 2.370  3.407  21.004 -0.882 -0.122 -6.123 CJ     Y 26 
Y CO     CO    C 0 1 Y N N 3.469  2.754  20.424 -0.986 -0.914 -7.252 CO     Y 27 
Y "CO'"  "CO'" C 0 1 Y N N 2.563  4.272  22.093 -1.957 0.647  -5.718 "CO'"  Y 28 
Y CM     CM    C 0 1 Y N N 4.756  2.963  20.949 -2.161 -0.931 -7.978 CM     Y 29 
Y "CM'"  "CM'" C 0 1 Y N N 3.858  4.480  22.607 -3.131 0.633  -6.447 "CM'"  Y 30 
Y CP     CP    C 0 1 Y N N 4.949  3.821  22.034 -3.234 -0.158 -7.576 CP     Y 31 
Y HOP2   2HOP  H 0 0 N N N -3.820 7.964  18.781 -3.529 -0.876 7.579  HOP2   Y 32 
Y HOP3   3HOP  H 0 0 N N N -4.164 7.147  16.417 -0.675 -0.133 8.196  HOP3   Y 33 
Y "H5'"  1H5*  H 0 1 N N N -6.704 5.222  16.681 0.507  0.820  5.965  "H5'"  Y 34 
Y "H5''" 2H5*  H 0 0 N N N -7.869 5.802  17.890 -0.566 1.120  4.577  "H5''" Y 35 
Y "H4'"  H4*   H 0 1 N N N -7.652 3.329  17.900 1.708  -0.928 4.616  "H4'"  Y 36 
Y "H3'"  H3*   H 0 1 N N N -7.258 5.064  20.210 1.467  1.931  3.526  "H3'"  Y 37 
Y "HO3'" *HO3  H 0 0 N Y N -8.738 3.454  21.055 3.683  1.900  4.228  "HO3'" Y 38 
Y "H2'"  1H2*  H 0 1 N N N -5.503 4.011  21.143 3.582  0.043  2.478  "H2'"  Y 39 
Y "H2''" 2H2*  H 0 0 N N N -6.505 2.538  21.274 2.632  1.279  1.593  "H2''" Y 40 
Y "H1'"  H1*   H 0 1 N N N -5.573 1.589  19.420 2.071  -1.571 1.871  "H1'"  Y 41 
Y H8     H8    H 0 1 N N N -3.481 4.812  20.040 -0.712 0.934  1.141  H8     Y 42 
Y H6     H6    H 0 1 N N N 1.425  1.080  20.362 -0.673 0.700  -3.684 H6     Y 43 
Y H2     H2    H 0 1 N N N -2.301 -1.471 19.638 3.613  -2.180 -2.596 H2     Y 44 
Y HA     HA    H 0 1 N N N 0.267  3.671  21.119 0.895  -1.069 -5.420 HA     Y 45 
Y HB1    1HB   H 0 1 N N N 1.080  4.954  19.188 1.540  0.796  -6.921 HB1    Y 46 
Y HB2    2HB   H 0 1 N N N -0.082 3.740  18.661 2.243  1.008  -5.300 HB2    Y 47 
Y HB     HB    H 0 1 N N N 1.818  3.777  17.371 1.276  2.923  -6.107 HB     Y 48 
Y HO     HO    H 0 1 N N N 3.322  2.110  19.573 -0.148 -1.518 -7.566 HO     Y 49 
Y "HO'"  "HO'" H 0 1 N N N 1.720  4.771  22.531 -1.877 1.265  -4.836 "HO'"  Y 50 
Y HM     HM    H 0 1 N N N 5.600  2.460  20.512 -2.242 -1.550 -8.860 HM     Y 51 
Y "HM'"  "HM'" H 0 1 N N N 4.009  5.125  23.451 -3.969 1.237  -6.134 "HM'"  Y 52 
Y HP     HP    H 0 1 N N N 5.933  3.975  22.427 -4.153 -0.171 -8.145 HP     Y 53 
# 
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 
Y P     OP1    DOUB N N 1  
Y P     OP2    SING N N 2  
Y P     OP3    SING N N 3  
Y P     "O5'"  SING N N 4  
Y OP2   HOP2   SING N N 5  
Y OP3   HOP3   SING N N 6  
Y "O5'" "C5'"  SING N N 7  
Y "C5'" "C4'"  SING N N 8  
Y "C5'" "H5'"  SING N N 9  
Y "C5'" "H5''" SING N N 10 
Y "C4'" "O4'"  SING N N 11 
Y "C4'" "C3'"  SING N N 12 
Y "C4'" "H4'"  SING N N 13 
Y "O4'" "C1'"  SING N N 14 
Y "C3'" "O3'"  SING N N 15 
Y "C3'" "C2'"  SING N N 16 
Y "C3'" "H3'"  SING N N 17 
Y "O3'" "HO3'" SING N N 18 
Y "C2'" "C1'"  SING N N 19 
Y "C2'" "H2'"  SING N N 20 
Y "C2'" "H2''" SING N N 21 
Y "C1'" N9     SING N N 22 
Y "C1'" "H1'"  SING N N 23 
Y N9    C8     SING Y N 24 
Y N9    C4     SING Y N 25 
Y C8    N7     DOUB Y N 26 
Y C8    H8     SING N N 27 
Y N7    C5     SING Y N 28 
Y C5    C6     SING Y N 29 
Y C5    C4     DOUB Y N 30 
Y C6    N6     SING N N 31 
Y C6    N1     DOUB Y N 32 
Y N6    CA     SING N N 33 
Y N6    H6     SING N N 34 
Y N1    C2     SING Y N 35 
Y C2    N3     DOUB Y N 36 
Y C2    H2     SING N N 37 
Y N3    C4     SING Y N 38 
Y CA    CB     SING N N 39 
Y CA    CJ     SING N N 40 
Y CA    HA     SING N N 41 
Y CB    OB     SING N N 42 
Y CB    HB1    SING N N 43 
Y CB    HB2    SING N N 44 
Y OB    HB     SING N N 45 
Y CJ    CO     DOUB Y N 46 
Y CJ    "CO'"  SING Y N 47 
Y CO    CM     SING Y N 48 
Y CO    HO     SING N N 49 
Y "CO'" "CM'"  DOUB Y N 50 
Y "CO'" "HO'"  SING N N 51 
Y CM    CP     DOUB Y N 52 
Y CM    HM     SING N N 53 
Y "CM'" CP     SING Y N 54 
Y "CM'" "HM'"  SING N N 55 
Y CP    HP     SING N N 56 
# 
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 
Y SMILES           ACDLabs              10.04 "O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)NC(c3ccccc3)CO)CC4O" 
Y InChI            InChI                1.02b 
"InChI=1/C18H22N5O7P/c24-7-12(11-4-2-1-3-5-11)22-17-16-18(20-9-19-17)23(10-21-16)15-6-13(25)14(30-15)8-29-31(26,27)28/h1-5,9-10,12-15,24-25H,6-8H2,(H,19,20,22)(H2,26,27,28)/t12-,13+,14-,15-/m1/s1/f/h22,26-27H" 
Y InChIKey         InChI                1.02b GPBCZRLFTIFYIP-QJXZCBMBDQ 
Y SMILES_CANONICAL CACTVS               3.341 "OC[C@@H](Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c4ccccc4" 
Y SMILES           CACTVS               3.341 "OC[CH](Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c4ccccc4" 
Y SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)[C@@H](CO)Nc2c3c(ncn2)n(cn3)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O" 
Y SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(CO)Nc2c3c(ncn2)n(cn3)C4CC(C(O4)COP(=O)(O)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 
Y "SYSTEMATIC NAME" ACDLabs              10.04 
;2'-deoxy-N-[(1S)-2-hydroxy-1-phenylethyl]adenosine 5'-(dihydrogen phosphate)
;
Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-3-hydroxy-5-[6-[[(1S)-2-hydroxy-1-phenyl-ethyl]amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate" 
# 
