data_DBM
# 
_chem_comp.id                                    DBM 
_chem_comp.name                                  "9-(6-DEOXY-BETA-D-ALLOFURANOSYL)-6-METHYLPURINE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C12 H16 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-04-04 
_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                        280.280 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     DBM 
_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        1OV6 
_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 
DBM "O5'"  "O5'"  O 0 1 N N N 92.614 69.863 19.282 0.522  -0.329 5.129  "O5'"  DBM 1  
DBM "C5'"  "C5'"  C 0 1 N N R 91.699 68.974 18.680 1.156  -0.118 3.865  "C5'"  DBM 2  
DBM "C6'"  "C6'"  C 0 1 N N N 90.568 69.769 18.022 2.322  0.857  4.036  "C6'"  DBM 3  
DBM "C4'"  "C4'"  C 0 1 N N R 91.252 67.883 19.683 0.144  0.465  2.878  "C4'"  DBM 4  
DBM "O4'"  "O4'"  O 0 1 N N N 89.808 67.919 19.962 0.762  0.643  1.592  "O4'"  DBM 5  
DBM "C1'"  "C1'"  C 0 1 N N R 89.266 66.608 19.919 -0.254 0.393  0.598  "C1'"  DBM 6  
DBM N9     N9     N 0 1 Y N N 88.310 66.484 18.781 0.356  0.055  -0.689 N9     DBM 7  
DBM C8     C8     C 0 1 Y N N 87.932 67.470 17.890 1.566  -0.543 -0.875 C8     DBM 8  
DBM N7     N7     N 0 1 Y N N 87.069 67.069 16.992 1.798  -0.696 -2.147 N7     DBM 9  
DBM C5     C5     C 0 1 Y N N 86.864 65.732 17.281 0.755  -0.205 -2.859 C5     DBM 10 
DBM C4     C4     C 0 1 Y N N 87.612 65.346 18.392 -0.187 0.279  -1.929 C4     DBM 11 
DBM N3     N3     N 0 1 Y N N 87.677 64.107 18.984 -1.310 0.823  -2.376 N3     DBM 12 
DBM C2     C2     C 0 1 Y N N 86.903 63.178 18.375 -1.545 0.900  -3.670 C2     DBM 13 
DBM N1     N1     N 0 1 Y N N 86.121 63.457 17.256 -0.691 0.453  -4.572 N1     DBM 14 
DBM C6     C6     C 0 1 Y N N 86.034 64.721 16.629 0.456  -0.099 -4.218 C6     DBM 15 
DBM C7     C7     C 0 1 N N N 85.166 64.981 15.401 1.421  -0.604 -5.259 C7     DBM 16 
DBM "C2'"  "C2'"  C 0 1 N N R 90.460 65.650 19.932 -1.031 -0.818 1.172  "C2'"  DBM 17 
DBM "O2'"  "O2'"  O 0 1 N N N 90.791 65.251 21.270 -2.365 -0.858 0.660  "O2'"  DBM 18 
DBM "C3'"  "C3'"  C 0 1 N N S 91.551 66.444 19.251 -1.031 -0.514 2.693  "C3'"  DBM 19 
DBM "O3'"  "O3'"  O 0 1 N N N 92.832 66.029 19.761 -2.264 0.095  3.081  "O3'"  DBM 20 
DBM "H5'"  "H5'"  H 0 1 N N N 93.315 69.369 19.690 0.207  0.533  5.430  "H5'"  DBM 21 
DBM H1     H1     H 0 1 N N N 92.184 68.404 17.853 1.530  -1.068 3.484  H1     DBM 22 
DBM "H6'1" "1H6'" H 0 0 N N N 89.844 69.066 17.546 3.044  0.441  4.740  "H6'1" DBM 23 
DBM "H6'2" "2H6'" H 0 0 N N N 90.070 70.463 18.738 2.806  1.018  3.073  "H6'2" DBM 24 
DBM "H6'3" "3H6'" H 0 0 N N N 90.951 70.529 17.302 1.948  1.807  4.418  "H6'3" DBM 25 
DBM "H4'"  "H4'"  H 0 1 N N N 91.857 68.138 20.583 -0.225 1.421  3.248  "H4'"  DBM 26 
DBM "H1'"  "H1'"  H 0 1 N N N 88.633 66.347 20.799 -0.911 1.256  0.495  "H1'"  DBM 27 
DBM H8     H8     H 0 1 N N N 88.296 68.511 17.895 2.234  -0.847 -0.083 H8     DBM 28 
DBM H2     H2     H 0 1 N N N 86.909 62.161 18.804 -2.471 1.345  -4.005 H2     DBM 29 
DBM H71    1H7    H 0 1 N N N 84.532 64.209 14.903 1.200  -1.648 -5.483 H71    DBM 30 
DBM H72    2H7    H 0 1 N N N 84.498 65.838 15.650 1.320  -0.009 -6.167 H72    DBM 31 
DBM H73    3H7    H 0 1 N N N 85.832 65.409 14.616 2.440  -0.521 -4.882 H73    DBM 32 
DBM "H2'"  "H2'"  H 0 1 N N N 90.269 64.684 19.408 -0.508 -1.751 0.961  "H2'"  DBM 33 
DBM H3     H3     H 0 1 N N N 91.532 64.656 21.278 -2.792 -1.631 1.054  H3     DBM 34 
DBM "H3'"  "H3'"  H 0 1 N N N 91.578 66.315 18.143 -0.861 -1.426 3.265  "H3'"  DBM 35 
DBM H4     H4     H 0 1 N N N 93.017 65.136 19.493 -2.964 -0.542 2.886  H4     DBM 36 
# 
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 
DBM "O5'" "C5'"  SING N N 1  
DBM "O5'" "H5'"  SING N N 2  
DBM "C5'" "C6'"  SING N N 3  
DBM "C5'" "C4'"  SING N N 4  
DBM "C5'" H1     SING N N 5  
DBM "C6'" "H6'1" SING N N 6  
DBM "C6'" "H6'2" SING N N 7  
DBM "C6'" "H6'3" SING N N 8  
DBM "C4'" "O4'"  SING N N 9  
DBM "C4'" "C3'"  SING N N 10 
DBM "C4'" "H4'"  SING N N 11 
DBM "O4'" "C1'"  SING N N 12 
DBM "C1'" N9     SING N N 13 
DBM "C1'" "C2'"  SING N N 14 
DBM "C1'" "H1'"  SING N N 15 
DBM N9    C8     SING Y N 16 
DBM N9    C4     SING Y N 17 
DBM C8    N7     DOUB Y N 18 
DBM C8    H8     SING N N 19 
DBM N7    C5     SING Y N 20 
DBM C5    C4     DOUB Y N 21 
DBM C5    C6     SING Y N 22 
DBM C4    N3     SING Y N 23 
DBM N3    C2     DOUB Y N 24 
DBM C2    N1     SING Y N 25 
DBM C2    H2     SING N N 26 
DBM N1    C6     DOUB Y N 27 
DBM C6    C7     SING N N 28 
DBM C7    H71    SING N N 29 
DBM C7    H72    SING N N 30 
DBM C7    H73    SING N N 31 
DBM "C2'" "O2'"  SING N N 32 
DBM "C2'" "C3'"  SING N N 33 
DBM "C2'" "H2'"  SING N N 34 
DBM "O2'" H3     SING N N 35 
DBM "C3'" "O3'"  SING N N 36 
DBM "C3'" "H3'"  SING N N 37 
DBM "O3'" H4     SING N N 38 
# 
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 
DBM SMILES           ACDLabs              10.04 "n2c1c(ncnc1n(c2)C3OC(C(O)C3O)C(O)C)C"                                                                                              
DBM InChI            InChI                1.02b "InChI=1/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-9(19)8(18)10(20-12)6(2)17/h3-4,6,8-10,12,17-19H,1-2H3/t6-,8+,9-,10-,12-/m1/s1" 
DBM InChIKey         InChI                1.02b XJZDIUOABWMPLZ-FHQKJXBVBQ                                                                                                           
DBM SMILES_CANONICAL CACTVS               3.341 "C[C@@H](O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(C)ncnc23"                                                                          
DBM SMILES           CACTVS               3.341 "C[CH](O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(C)ncnc23"                                                                                 
DBM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)[C@@H](C)O)O)O"                                                                     
DBM SMILES           "OpenEye OEToolkits" 1.5.0 "Cc1c2c(ncn1)n(cn2)C3C(C(C(O3)C(C)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 
DBM "SYSTEMATIC NAME" ACDLabs              10.04 "9-(6-deoxy-beta-D-allofuranosyl)-6-methyl-9H-purine"                     
DBM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4R,5R)-2-(1-hydroxyethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol" 
# 
