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 H16 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 2025-09-23 _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 244.244 _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 Corina _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 _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 N N N 29.798 93.986 102.670 3.847 -1.016 -0.256 C4 BRD 1 BRD N3 N3 N 0 1 N N N N N N 29.184 94.137 103.992 2.626 -1.230 -1.031 N3 BRD 2 BRD C2 C2 C 0 1 N N N N N N 29.748 94.067 105.222 1.418 -0.890 -0.575 C2 BRD 3 BRD N1 N1 N 0 1 N N N N N N 30.860 93.361 105.592 1.148 -0.139 0.496 N1 BRD 4 BRD C7 C7 C 0 1 N N N N N N 31.227 92.181 104.800 2.167 0.223 1.479 C7 BRD 5 BRD C6 C6 C 0 1 N N N N N N 31.821 92.600 103.480 3.231 1.063 0.810 C6 BRD 6 BRD O2 O2 O 0 1 N N N N N N 29.052 94.750 106.154 0.463 -1.307 -1.201 O2 BRD 7 BRD "C1'" "C1'" C 0 1 N N R N N N 31.635 93.783 106.788 -0.223 0.339 0.693 "C1'" BRD 8 BRD "O4'" "O4'" O 0 1 N N N N N N 32.989 94.060 106.483 -1.152 -0.766 0.655 "O4'" BRD 9 BRD "C4'" "C4'" C 0 1 N N R N N N 33.820 93.681 107.572 -2.436 -0.174 0.359 "C4'" BRD 10 BRD "C3'" "C3'" C 0 1 N N S N N N 32.932 93.065 108.677 -2.136 0.907 -0.704 "C3'" BRD 11 BRD "C2'" "C2'" C 0 1 N N R N N N 31.660 92.715 107.902 -0.647 1.252 -0.479 "C2'" BRD 12 BRD "O2'" "O2'" O 0 1 N N N N N N 30.521 92.819 108.720 -0.501 2.628 -0.120 "O2'" BRD 13 BRD "O3'" "O3'" O 0 1 N N N N N N 32.658 94.040 109.662 -2.955 2.058 -0.491 "O3'" BRD 14 BRD "C5'" "C5'" C 0 1 N N N N N N 34.924 92.725 107.039 -3.390 -1.227 -0.207 "C5'" BRD 15 BRD "O5'" "O5'" O 0 1 N N N N N N 34.513 91.373 107.089 -3.687 -2.193 0.804 "O5'" BRD 16 BRD C5 C5 C 0 1 N N N N N N 31.183 93.356 102.551 4.041 0.465 -0.027 C5 BRD 17 BRD HC4 HC4 H 0 1 N N N N N N 29.114 93.370 102.068 3.762 -1.525 0.704 HC4 BRD 18 BRD HN3 HN3 H 0 1 N N N N N N 28.201 94.319 103.985 2.695 -1.634 -1.910 HN3 BRD 19 BRD HC7 HC7 H 0 1 N N N N N N 31.965 91.585 105.357 1.707 0.794 2.286 HC7 BRD 20 BRD HC6 HC6 H 0 1 N N N N N N 32.827 92.275 103.257 3.320 2.120 1.016 HC6 BRD 21 BRD "H1'" "H1'" H 0 1 N N N N N N 31.165 94.686 107.204 -0.306 0.872 1.640 "H1'" BRD 22 BRD "H4'" "H4'" H 0 1 N N N N N N 34.314 94.571 107.988 -2.859 0.281 1.254 "H4'" BRD 23 BRD "H3'1" "1H3'" H 0 0 N N N N N N 33.400 92.160 109.093 -2.289 0.508 -1.707 "H3'1" BRD 24 BRD "H2'" "H2'" H 0 1 N N N N N N 31.754 91.714 107.457 -0.064 1.025 -1.371 "H2'" BRD 25 BRD "H2'1" "1H2'" H 0 0 N N N N N N 30.556 92.154 109.398 -0.753 3.246 -0.820 "H2'1" BRD 26 BRD "H3'" "H3'" H 0 1 N N N N N N 32.112 93.660 110.341 -3.904 1.885 -0.560 "H3'" BRD 27 BRD "H5'1" "1H5'" H 0 0 N N N N N N 35.152 92.990 105.996 -4.312 -0.745 -0.531 "H5'1" BRD 28 BRD "H5'2" "2H5'" H 0 0 N N N N N N 35.828 92.846 107.654 -2.921 -1.724 -1.057 "H5'2" BRD 29 BRD "H5'" "H5'" H 0 1 N N N N N N 35.209 90.818 106.757 -4.289 -2.892 0.515 "H5'" BRD 30 BRD HC5 HC5 H 0 1 N N N N N N 31.713 93.531 101.627 4.822 1.012 -0.535 HC5 BRD 31 BRD H1 H1 H 0 1 N N N N N N 29.866 94.993 102.232 4.700 -1.414 -0.806 H1 BRD 32 BRD H2 H2 H 0 1 N N N N N N 30.329 91.573 104.617 2.619 -0.682 1.885 H2 BRD 33 # 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 SING 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 SING N N 10 BRD C7 HC7 SING N N 11 BRD C6 C5 DOUB 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 BRD C4 H1 SING N N 33 BRD C7 H2 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 BRD SMILES ACDLabs 14.52 "O=C1NCC=CCN1C1OC(CO)C(O)C1O" BRD InChI InChI 1.06 "InChI=1S/C10H16N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-2,6-9,13-15H,3-5H2,(H,11,16)/t6-,7-,8-,9-/m1/s1" BRD InChIKey InChI 1.06 HBBIVXDEBCKFIZ-FNCVBFRFSA-N BRD SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2CC=CCNC2=O" BRD SMILES CACTVS 3.385 "OC[CH]1O[CH]([CH](O)[CH]1O)N2CC=CCNC2=O" BRD SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C1C=CCN(C(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O" BRD SMILES "OpenEye OEToolkits" 3.1.0.0 "C1C=CCN(C(=O)N1)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 14.52 1-beta-D-ribofuranosyl-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one BRD "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-4,7-dihydro-1~{H}-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 BRD "Modify formula" 2025-09-23 RCSB #