data_MDR
# 
_chem_comp.id                                    MDR 
_chem_comp.name                                  "9-(2-DEOXY-BETA-D-RIBOFURANOSYL)-6-METHYLPURINE" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C11 H14 N4 O3" 
_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                        250.254 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     MDR 
_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        1OVG 
_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 
MDR "C6'"  "C6'"  C 0 1 N N N 85.614 65.785 15.158 1.331  0.813  4.855  "C6'"  MDR 1  
MDR C6     C6     C 0 1 Y N N 86.491 65.303 16.278 0.375  0.193  3.869  C6     MDR 2  
MDR N1     N1     N 0 1 Y N N 86.486 63.994 16.768 -0.706 -0.443 4.286  N1     MDR 3  
MDR C2     C2     C 0 1 Y N N 87.315 63.632 17.788 -1.552 -0.990 3.433  C2     MDR 4  
MDR N3     N3     N 0 1 Y N N 88.189 64.476 18.398 -1.372 -0.937 2.129  N3     MDR 5  
MDR C4     C4     C 0 1 Y N N 88.172 65.791 17.883 -0.315 -0.319 1.621  C4     MDR 6  
MDR C5     C5     C 0 1 Y N N 87.359 66.255 16.847 0.610  0.283  2.497  C5     MDR 7  
MDR N7     N7     N 0 1 Y N N 87.584 67.602 16.581 1.582  0.833  1.729  N7     MDR 8  
MDR C8     C8     C 0 1 Y N N 88.505 67.904 17.442 1.316  0.618  0.473  C8     MDR 9  
MDR N9     N9     N 0 1 Y N N 88.929 66.920 18.258 0.157  -0.087 0.354  N9     MDR 10 
MDR "C1'"  "C1'"  C 0 1 N N R 89.974 67.152 19.268 -0.469 -0.520 -0.897 "C1'"  MDR 11 
MDR "C2'"  "C2'"  C 0 1 N N N 90.103 66.259 20.506 -1.437 0.566  -1.401 "C2'"  MDR 12 
MDR "C3'"  "C3'"  C 0 1 N N S 91.053 65.184 20.117 -0.901 0.929  -2.808 "C3'"  MDR 13 
MDR "O3'"  "O3'"  O 0 1 N N N 91.602 64.613 21.302 -1.976 1.106  -3.733 "O3'"  MDR 14 
MDR "C4'"  "C4'"  C 0 1 N N R 92.037 65.961 19.269 -0.062 -0.323 -3.168 "C4'"  MDR 15 
MDR "C5'"  "C5'"  C 0 1 N N N 92.752 65.042 18.250 1.015  0.028  -4.196 "C5'"  MDR 16 
MDR "O5'"  "O5'"  O 0 1 N N N 93.787 65.722 17.510 1.773  -1.142 -4.509 "O5'"  MDR 17 
MDR "O4'"  "O4'"  O 0 1 N N N 91.294 67.027 18.616 0.535  -0.704 -1.908 "O4'"  MDR 18 
MDR "H6'1" "1H6'" H 0 0 N N N 85.618 66.829 14.767 2.093  0.084  5.131  "H6'1" MDR 19 
MDR "H6'2" "2H6'" H 0 0 N N N 85.793 65.109 14.288 1.807  1.683  4.402  "H6'2" MDR 20 
MDR "H6'3" "3H6'" H 0 0 N N N 84.562 65.545 15.440 0.784  1.121  5.747  "H6'3" MDR 21 
MDR H2     H2     H 0 1 N N N 87.276 62.588 18.142 -2.422 -1.501 3.818  H2     MDR 22 
MDR H8     H8     H 0 1 N N N 88.902 68.932 17.478 1.925  0.951  -0.353 H8     MDR 23 
MDR "H1'"  "H1'"  H 0 1 N N N 89.651 68.147 19.653 -1.010 -1.453 -0.737 "H1'"  MDR 24 
MDR "H2'1" "1H2'" H 0 0 N N N 90.400 66.809 21.428 -2.451 0.172  -1.469 "H2'1" MDR 25 
MDR "H2'2" "2H2'" H 0 0 N N N 89.127 65.879 20.890 -1.408 1.437  -0.746 "H2'2" MDR 26 
MDR "H3'"  "H3'"  H 0 1 N N N 90.639 64.310 19.560 -0.274 1.819  -2.768 "H3'"  MDR 27 
MDR H1     H1     H 0 1 N N N 92.209 63.925 21.053 -2.511 1.841  -3.402 H1     MDR 28 
MDR "H4'"  "H4'"  H 0 1 N N N 92.845 66.394 19.902 -0.703 -1.120 -3.543 "H4'"  MDR 29 
MDR "H5'1" "1H5'" H 0 0 N N N 93.153 64.129 18.749 0.543  0.408  -5.101 "H5'1" MDR 30 
MDR "H5'2" "2H5'" H 0 0 N N N 92.017 64.564 17.560 1.676  0.789  -3.783 "H5'2" MDR 31 
MDR "H5'"  "H5'"  H 0 1 N N N 94.226 65.157 16.884 2.440  -0.877 -5.158 "H5'"  MDR 32 
# 
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 
MDR "C6'" C6     SING N N 1  
MDR "C6'" "H6'1" SING N N 2  
MDR "C6'" "H6'2" SING N N 3  
MDR "C6'" "H6'3" SING N N 4  
MDR C6    N1     DOUB Y N 5  
MDR C6    C5     SING Y N 6  
MDR N1    C2     SING Y N 7  
MDR C2    N3     DOUB Y N 8  
MDR C2    H2     SING N N 9  
MDR N3    C4     SING Y N 10 
MDR C4    C5     DOUB Y N 11 
MDR C4    N9     SING Y N 12 
MDR C5    N7     SING Y N 13 
MDR N7    C8     DOUB Y N 14 
MDR C8    N9     SING Y N 15 
MDR C8    H8     SING N N 16 
MDR N9    "C1'"  SING N N 17 
MDR "C1'" "C2'"  SING N N 18 
MDR "C1'" "O4'"  SING N N 19 
MDR "C1'" "H1'"  SING N N 20 
MDR "C2'" "C3'"  SING N N 21 
MDR "C2'" "H2'1" SING N N 22 
MDR "C2'" "H2'2" SING N N 23 
MDR "C3'" "O3'"  SING N N 24 
MDR "C3'" "C4'"  SING N N 25 
MDR "C3'" "H3'"  SING N N 26 
MDR "O3'" H1     SING N N 27 
MDR "C4'" "C5'"  SING N N 28 
MDR "C4'" "O4'"  SING N N 29 
MDR "C4'" "H4'"  SING N N 30 
MDR "C5'" "O5'"  SING N N 31 
MDR "C5'" "H5'1" SING N N 32 
MDR "C5'" "H5'2" SING N N 33 
MDR "O5'" "H5'"  SING N N 34 
# 
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 
MDR SMILES           ACDLabs              10.04 "n2c1c(ncnc1n(c2)C3OC(C(O)C3)CO)C"                                                                                  
MDR InChI            InChI                1.02b "InChI=1/C11H14N4O3/c1-6-10-11(13-4-12-6)15(5-14-10)9-2-7(17)8(3-16)18-9/h4-5,7-9,16-17H,2-3H2,1H3/t7-,8+,9+/m0/s1" 
MDR InChIKey         InChI                1.02b SJXRKKYXNZWKDB-DJLDLDEBBV                                                                                           
MDR SMILES_CANONICAL CACTVS               3.341 "Cc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3"                                                                       
MDR SMILES           CACTVS               3.341 "Cc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO)O3"                                                                           
MDR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c2c(ncn1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O"                                                                     
MDR SMILES           "OpenEye OEToolkits" 1.5.0 "Cc1c2c(ncn1)n(cn2)C3CC(C(O3)CO)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 
MDR "SYSTEMATIC NAME" ACDLabs              10.04 "9-(2-deoxy-beta-D-erythro-pentofuranosyl)-6-methyl-9H-purine"   
MDR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-ol" 
# 
