data_BRD
# 
_chem_comp.id                                    BRD 
_chem_comp.name                                  1-BETA-RIBOFURANOSYL-1,3-DIAZEPINONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-09-17 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        242.229 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BRD 
_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        1MQ0 
_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 
BRD C4     C4     C 0 1 N N N 29.798 93.986 102.670 0.847  -0.628 -3.870 C4     BRD 1  
BRD N3     N3     N 0 1 N N N 29.184 94.137 103.992 1.056  -1.129 -2.580 N3     BRD 2  
BRD C2     C2     C 0 1 N N N 29.748 94.067 105.222 0.590  -0.670 -1.405 C2     BRD 3  
BRD N1     N1     N 0 1 N N N 30.860 93.361 105.592 -0.210 0.380  -1.151 N1     BRD 4  
BRD C7     C7     C 0 1 N N N 31.227 92.181 104.800 -0.771 1.300  -2.043 C7     BRD 5  
BRD C6     C6     C 0 1 N N N 31.821 92.600 103.480 -0.645 1.346  -3.373 C6     BRD 6  
BRD O2     O2     O 0 1 N N N 29.052 94.750 106.154 0.933  -1.307 -0.429 O2     BRD 7  
BRD "C1'"  "C1'"  C 0 1 N N R 31.635 93.783 106.788 -0.535 0.595  0.261  "C1'"  BRD 8  
BRD "O4'"  "O4'"  O 0 1 N N N 32.989 94.060 106.483 0.667  0.781  1.037  "O4'"  BRD 9  
BRD "C4'"  "C4'"  C 0 1 N N R 33.820 93.681 107.572 0.335  0.482  2.403  "C4'"  BRD 10 
BRD "C3'"  "C3'"  C 0 1 N N S 32.932 93.065 108.677 -0.850 -0.501 2.385  "C3'"  BRD 11 
BRD "C2'"  "C2'"  C 0 1 N N R 31.660 92.715 107.902 -1.171 -0.676 0.878  "C2'"  BRD 12 
BRD "O2'"  "O2'"  O 0 1 N N N 30.521 92.819 108.720 -2.582 -0.700 0.657  "O2'"  BRD 13 
BRD "O3'"  "O3'"  O 0 1 N N N 32.658 94.040 109.662 -1.975 0.047  3.075  "O3'"  BRD 14 
BRD "C5'"  "C5'"  C 0 1 N N N 34.924 92.725 107.039 1.535  -0.161 3.101  "C5'"  BRD 15 
BRD "O5'"  "O5'"  O 0 1 N N N 34.513 91.373 107.089 2.631  0.755  3.107  "O5'"  BRD 16 
BRD C5     C5     C 0 1 N N N 31.183 93.356 102.551 0.121  0.432  -4.240 C5     BRD 17 
BRD HC4    HC4    H 0 1 N N N 29.233 94.336 101.789 1.334  -1.167 -4.669 HC4    BRD 18 
BRD HN3    HN3    H 0 1 N N N 28.420 93.461 104.010 1.620  -1.916 -2.526 HN3    BRD 19 
BRD HC7    HC7    H 0 1 N N N 31.079 91.143 105.142 -1.384 2.071  -1.600 HC7    BRD 20 
BRD HC6    HC6    H 0 1 N N N 32.838 92.321 103.157 -1.168 2.148  -3.873 HC6    BRD 21 
BRD "H1'"  "H1'"  H 0 1 N N N 31.104 94.699 107.138 -1.201 1.450  0.374  "H1'"  BRD 22 
BRD "H4'"  "H4'"  H 0 1 N N N 34.343 94.551 108.031 0.050  1.396  2.924  "H4'"  BRD 23 
BRD "H3'1" "1H3'" H 0 0 N N N 33.387 92.196 109.206 -0.561 -1.455 2.827  "H3'1" BRD 24 
BRD "H2'"  "H2'"  H 0 1 N N N 31.654 91.668 107.516 -0.702 -1.577 0.481  "H2'"  BRD 25 
BRD "H2'1" "1H2'" H 0 0 N N N 30.536 92.161 109.405 -2.915 -1.512 1.063  "H2'1" BRD 26 
BRD "H3'"  "H3'"  H 0 1 N N N 32.112 93.661 110.341 -1.718 0.133  4.004  "H3'"  BRD 27 
BRD "H5'1" "1H5'" H 0 0 N N N 35.250 93.013 106.012 1.822  -1.067 2.568  "H5'1" BRD 28 
BRD "H5'2" "2H5'" H 0 0 N N N 35.888 92.877 107.577 1.266  -0.412 4.127  "H5'2" BRD 29 
BRD "H5'"  "H5'"  H 0 1 N N N 35.187 90.788 106.763 3.364  0.311  3.554  "H5'"  BRD 30 
BRD HC5    HC5    H 0 1 N N N 31.820 93.463 101.657 0.094  0.644  -5.298 HC5    BRD 31 
# 
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 
BRD C4    N3     SING N N 1  
BRD C4    C5     DOUB N N 2  
BRD C4    HC4    SING N N 3  
BRD N3    C2     SING N N 4  
BRD N3    HN3    SING N N 5  
BRD C2    N1     SING N N 6  
BRD C2    O2     DOUB N N 7  
BRD N1    C7     SING N N 8  
BRD N1    "C1'"  SING N N 9  
BRD C7    C6     DOUB N N 10 
BRD C7    HC7    SING N N 11 
BRD C6    C5     SING N N 12 
BRD C6    HC6    SING N N 13 
BRD "C1'" "O4'"  SING N N 14 
BRD "C1'" "C2'"  SING N N 15 
BRD "C1'" "H1'"  SING N N 16 
BRD "O4'" "C4'"  SING N N 17 
BRD "C4'" "C3'"  SING N N 18 
BRD "C4'" "C5'"  SING N N 19 
BRD "C4'" "H4'"  SING N N 20 
BRD "C3'" "C2'"  SING N N 21 
BRD "C3'" "O3'"  SING N N 22 
BRD "C3'" "H3'1" SING N N 23 
BRD "C2'" "O2'"  SING N N 24 
BRD "C2'" "H2'"  SING N N 25 
BRD "O2'" "H2'1" SING N N 26 
BRD "O3'" "H3'"  SING N N 27 
BRD "C5'" "O5'"  SING N N 28 
BRD "C5'" "H5'1" SING N N 29 
BRD "C5'" "H5'2" SING N N 30 
BRD "O5'" "H5'"  SING N N 31 
BRD C5    HC5    SING N N 32 
# 
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 
BRD SMILES           ACDLabs              10.04 O=C1NC=CC=CN1C2OC(C(O)C2O)CO                                                                                               
BRD InChI            InChI                1.02b InChI=1/C10H14N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-4,6-9,13-15H,5H2,(H,11,16)/t6-,7-,8-,9-/m1/s1/f/h11H 
BRD InChIKey         InChI                1.02b MEPCJRCEYSZBDO-QCSUMYEVDH                                                                                                  
BRD SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC=CNC2=O                                                                              
BRD SMILES           CACTVS               3.341 OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC=CNC2=O                                                                                   
BRD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1=CNC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O                                                                       
BRD SMILES           "OpenEye OEToolkits" 1.5.0 C1=CNC(=O)N(C=C1)C2C(C(C(O2)CO)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 
BRD "SYSTEMATIC NAME" ACDLabs              10.04 1-beta-D-ribofuranosyl-1,3-dihydro-2H-1,3-diazepin-2-one                           
BRD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-1,3-diazepin-2-one 
# 
