data_2DM
# 
_chem_comp.id                                    2DM 
_chem_comp.name                                  "2-HYDROXY-3-(PYREN-1-YLMETHOXY)PROPYL DIHYDROGEN PHOSPHATE" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C20 H19 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-02-09 
_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                        386.335 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     2DM 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1S88 
_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 
2DM P      P      P 0 1 N N N -6.921 3.687  19.275 5.494  -4.860 -5.192 P      2DM 1  
2DM OP1    O1P    O 0 1 N N N -7.692 2.655  18.546 6.306  -6.101 -4.958 OP1    2DM 2  
2DM OP2    O2P    O 0 1 N N N -7.613 4.906  19.745 6.214  -3.723 -6.089 OP2    2DM 3  
2DM "O1'"  "O1'"  O 0 1 N N N -6.205 2.993  20.553 5.047  -4.071 -3.855 "O1'"  2DM 4  
2DM "O3'"  O3*    O 0 1 N N N -4.768 4.072  23.533 5.192  -1.977 -1.974 "O3'"  2DM 5  
2DM "C1'"  "C1'"  C 0 1 N N N -5.016 3.527  21.123 4.274  -2.884 -3.999 "C1'"  2DM 6  
2DM "C2'"  "C2'"  C 0 1 N N S -4.695 3.042  22.547 3.961  -2.300 -2.626 "C2'"  2DM 7  
2DM "C3'"  "C3'"  C 0 1 N N N -5.439 1.762  22.974 3.139  -1.023 -2.738 "C3'"  2DM 8  
2DM "O4'"  "O4'"  O 0 1 N N N -5.020 0.563  22.312 2.855  -0.541 -1.431 "O4'"  2DM 9  
2DM "C4'"  "C4'"  C 0 1 N N N -3.619 0.284  22.216 2.104  0.664  -1.471 "C4'"  2DM 10 
2DM C1     C1     C 0 1 Y N N -3.314 -1.159 21.856 1.835  1.122  -0.071 C1     2DM 11 
2DM C2     C2     C 0 1 Y N N -4.360 -2.099 21.768 0.670  0.663  0.540  C2     2DM 12 
2DM C11    C11    C 0 1 Y N N -1.972 -1.585 21.694 2.710  1.978  0.614  C11    2DM 13 
2DM C15    C15    C 0 1 Y N N -1.703 -2.952 21.450 2.398  2.374  1.935  C15    2DM 14 
2DM C3     C3     C 0 1 Y N N -4.081 -3.458 21.572 0.361  1.052  1.843  C3     2DM 15 
2DM C12    C12    C 0 1 Y N N -2.754 -3.888 21.414 1.215  1.908  2.553  C12    2DM 16 
2DM C16    C16    C 0 1 Y N N -0.381 -3.395 21.253 3.272  3.239  2.640  C16    2DM 17 
2DM C5     C5     C 0 1 Y N N -1.169 -5.697 20.926 1.783  3.163  4.558  C5     2DM 18 
2DM C4     C4     C 0 1 Y N N -2.492 -5.254 21.211 0.922  2.311  3.863  C4     2DM 19 
2DM C10    C10    C 0 1 Y N N -0.890 -0.677 21.761 3.887  2.451  0.017  C10    2DM 20 
2DM C14    C14    C 0 1 Y N N 0.689  -2.480 21.334 4.456  3.706  2.022  C14    2DM 21 
2DM C9     C9     C 0 1 Y N N 0.430  -1.124 21.580 4.748  3.303  0.712  C9     2DM 22 
2DM C8     C8     C 0 1 Y N N 2.013  -2.923 21.179 5.310  4.561  2.733  C8     2DM 23 
2DM C7     C7     C 0 1 Y N N 2.259  -4.270 20.877 5.001  4.950  4.035  C7     2DM 24 
2DM C6     C6     C 0 1 Y N N 1.191  -5.156 20.697 3.835  4.492  4.646  C6     2DM 25 
2DM C13    C13    C 0 1 Y N N -0.127 -4.750 20.952 2.960  3.635  3.961  C13    2DM 26 
2DM OP3    O3P    O 0 1 N Y N ?      ?      ?      4.087  -5.098 -5.952 OP3    2DM 27 
2DM HOP2   2HOP   H 0 0 N N N -7.118 5.568  20.213 6.633  -3.982 -6.937 HOP2   2DM 28 
2DM "HO3'" H3T    H 0 0 N Y N -4.570 3.773  24.413 4.953  -1.557 -1.135 "HO3'" 2DM 29 
2DM "H1'1" "H1'1" H 0 0 N N N -5.059 4.611  21.155 4.844  -2.181 -4.615 "H1'1" 2DM 30 
2DM "H1'2" "H1'2" H 0 0 N N N -4.185 3.254  20.472 3.357  -3.156 -4.531 "H1'2" 2DM 31 
2DM "H2'"  "H2'"  H 0 1 N N N -3.634 2.824  22.514 3.451  -3.033 -1.991 "H2'"  2DM 32 
2DM "H3'1" "H3'1" H 0 0 N N N -6.499 1.910  22.782 2.185  -1.209 -3.243 "H3'1" 2DM 33 
2DM "H3'2" "H3'2" H 0 0 N N N -5.390 1.641  24.054 3.691  -0.244 -3.274 "H3'2" 2DM 34 
2DM "H4'1" "H4'1" H 0 0 N N N -3.168 0.949  21.479 1.168  0.481  -2.013 "H4'1" 2DM 35 
2DM "H4'2" "H4'2" H 0 0 N N N -3.101 0.420  23.156 2.670  1.419  -2.027 "H4'2" 2DM 36 
2DM H2     H2     H 0 1 N N N -5.392 -1.793 21.853 -0.008 -0.000 0.009  H2     2DM 37 
2DM H3     H3     H 0 1 N N N -4.899 -4.163 21.526 -0.555 0.681  2.298  H3     2DM 38 
2DM H5     H5     H 0 1 N N N -0.873 -6.733 20.696 1.522  3.455  5.573  H5     2DM 39 
2DM H4     H4     H 0 1 N N N -3.377 -5.877 21.295 0.018  1.964  4.359  H4     2DM 40 
2DM H10    H10    H 0 1 N N N -1.044 0.377  21.942 4.162  2.169  -0.996 H10    2DM 41 
2DM H9     H9     H 0 1 N N N 1.255  -0.427 21.604 5.653  3.649  0.217  H9     2DM 42 
2DM H8     H8     H 0 1 N N N 2.841  -2.236 21.283 6.226  4.933  2.278  H8     2DM 43 
2DM H7     H7     H 0 1 N N N 3.260  -4.650 20.783 5.670  5.613  4.576  H7     2DM 44 
2DM H6     H6     H 0 1 N N N 1.410  -6.168 20.398 3.616  4.810  5.663  H6     2DM 45 
2DM HOP3   3HOP   H 0 0 N N N 0.495  0.662  0.468  4.073  -5.648 -6.764 HOP3   2DM 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 
2DM P     OP1    DOUB N N 1  
2DM P     OP2    SING N N 2  
2DM P     "O1'"  SING N N 3  
2DM P     OP3    SING N N 4  
2DM OP2   HOP2   SING N N 5  
2DM "O1'" "C1'"  SING N N 6  
2DM "O3'" "C2'"  SING N N 7  
2DM "O3'" "HO3'" SING N N 8  
2DM "C1'" "C2'"  SING N N 9  
2DM "C1'" "H1'1" SING N N 10 
2DM "C1'" "H1'2" SING N N 11 
2DM "C2'" "C3'"  SING N N 12 
2DM "C2'" "H2'"  SING N N 13 
2DM "C3'" "O4'"  SING N N 14 
2DM "C3'" "H3'1" SING N N 15 
2DM "C3'" "H3'2" SING N N 16 
2DM "O4'" "C4'"  SING N N 17 
2DM "C4'" C1     SING N N 18 
2DM "C4'" "H4'1" SING N N 19 
2DM "C4'" "H4'2" SING N N 20 
2DM C1    C2     DOUB Y N 21 
2DM C1    C11    SING Y N 22 
2DM C2    C3     SING Y N 23 
2DM C2    H2     SING N N 24 
2DM C11   C15    DOUB Y N 25 
2DM C11   C10    SING Y N 26 
2DM C15   C12    SING Y N 27 
2DM C15   C16    SING Y N 28 
2DM C3    C12    DOUB Y N 29 
2DM C3    H3     SING N N 30 
2DM C12   C4     SING Y N 31 
2DM C16   C14    DOUB Y N 32 
2DM C16   C13    SING Y N 33 
2DM C5    C4     DOUB Y N 34 
2DM C5    C13    SING Y N 35 
2DM C5    H5     SING N N 36 
2DM C4    H4     SING N N 37 
2DM C10   C9     DOUB Y N 38 
2DM C10   H10    SING N N 39 
2DM C14   C9     SING Y N 40 
2DM C14   C8     SING Y N 41 
2DM C9    H9     SING N N 42 
2DM C8    C7     DOUB Y N 43 
2DM C8    H8     SING N N 44 
2DM C7    C6     SING Y N 45 
2DM C7    H7     SING N N 46 
2DM C6    C13    DOUB Y N 47 
2DM C6    H6     SING N N 48 
2DM OP3   HOP3   SING N N 49 
# 
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 
2DM SMILES           ACDLabs              10.04 "O=P(O)(O)OCC(O)COCc4ccc2ccc1cccc3c1c2c4cc3"                                                                                                                    
2DM InChI            InChI                1.02b "InChI=1/C20H19O6P/c21-17(12-26-27(22,23)24)11-25-10-16-7-6-15-5-4-13-2-1-3-14-8-9-18(16)20(15)19(13)14/h1-9,17,21H,10-12H2,(H2,22,23,24)/t17-/m0/s1/f/h22-23H" 
2DM InChIKey         InChI                1.02b JJGYAQIYOOQCJK-UMUHEZHYDM                                                                                                                                       
2DM SMILES_CANONICAL CACTVS               3.341 "O[C@@H](COCc1ccc2ccc3cccc4ccc1c2c34)CO[P](O)(O)=O"                                                                                                             
2DM SMILES           CACTVS               3.341 "O[CH](COCc1ccc2ccc3cccc4ccc1c2c34)CO[P](O)(O)=O"                                                                                                               
2DM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2ccc3ccc(c4c3c2c(c1)cc4)COC[C@@H](COP(=O)(O)O)O"                                                                                                           
2DM SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc2ccc3ccc(c4c3c2c(c1)cc4)COCC(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 
2DM "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-hydroxy-3-(pyren-1-ylmethoxy)propyl dihydrogen phosphate"   
2DM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-2-hydroxy-3-(pyren-1-ylmethoxy)propyl] dihydrogen phosphate" 
# 
