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 2011-06-04 _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 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" DBM InChI InChI 1.03 "InChI=1S/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 1.03 XJZDIUOABWMPLZ-FHQKJXBVSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DBM "Create component" 2003-04-04 RCSB DBM "Modify descriptor" 2011-06-04 RCSB #