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 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 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 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" BRD InChI InChI 1.03 "InChI=1S/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" BRD InChIKey InChI 1.03 MEPCJRCEYSZBDO-FNCVBFRFSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BRD "Create component" 2002-09-17 RCSB BRD "Modify descriptor" 2011-06-04 RCSB #