data_BJE # _chem_comp.id BJE _chem_comp.name "2,2'-Anhydro-(1-beta-D-ribofuranosyl)uracil" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Anhydrouridine; 2,2'-ANHYDROURIDINE; CYCLOURIDINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-06 _chem_comp.pdbx_modified_date 2020-06-17 _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 226.186 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BJE _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 1Y1R _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 BJE "O3'" O1 O 0 1 N N N 8.243 61.418 92.969 -2.023 -2.222 -0.821 "O3'" BJE 1 BJE "C3'" C1 C 0 1 N N R 9.396 60.592 92.780 -2.044 -1.257 0.233 "C3'" BJE 2 BJE "C2'" C2 C 0 1 N N R 10.562 61.357 92.165 -0.631 -0.860 0.629 "C2'" BJE 3 BJE O2 O2 O 0 1 N N N 10.524 62.297 91.087 0.519 -1.634 0.239 O2 BJE 4 BJE C2 C3 C 0 1 N N N 11.777 62.796 91.276 1.509 -0.684 0.099 C2 BJE 5 BJE N3 N1 N 0 1 N N N 12.835 63.072 90.393 2.806 -0.820 0.254 N3 BJE 6 BJE C4 C4 C 0 1 N N N 14.077 63.452 90.905 3.643 0.216 0.110 C4 BJE 7 BJE O4 O3 O 0 1 N N N 15.035 63.606 90.121 4.847 0.060 0.245 O4 BJE 8 BJE C5 C5 C 0 1 N N N 14.293 63.589 92.263 3.117 1.495 -0.201 C5 BJE 9 BJE C6 C6 C 0 1 N N N 13.248 63.327 93.152 1.786 1.625 -0.374 C6 BJE 10 BJE N1 N2 N 0 1 N N N 12.004 62.924 92.656 0.971 0.538 -0.252 N1 BJE 11 BJE "C1'" C7 C 0 1 N N R 10.800 62.338 93.287 -0.423 0.299 -0.424 "C1'" BJE 12 BJE "O4'" O4 O 0 1 N N N 10.982 61.414 94.372 -1.561 1.066 -0.249 "O4'" BJE 13 BJE "C4'" C8 C 0 1 N N R 10.060 60.325 94.138 -2.649 0.090 -0.264 "C4'" BJE 14 BJE "C5'" C9 C 0 1 N N N 10.920 59.061 94.050 -3.770 0.539 0.676 "C5'" BJE 15 BJE "O5'" O5 O 0 1 N N N 11.991 59.279 93.126 -4.393 1.712 0.148 "O5'" BJE 16 BJE H1 H1 H 0 1 N N N 7.543 60.903 93.353 -2.898 -2.447 -1.165 H1 BJE 17 BJE H2 H2 H 0 1 N N N 9.183 59.659 92.238 -2.597 -1.636 1.092 H2 BJE 18 BJE H3 H3 H 0 1 N N N 11.429 60.687 92.069 -0.575 -0.518 1.662 H3 BJE 19 BJE H4 H4 H 0 1 N N N 15.260 63.896 92.633 3.770 2.350 -0.298 H4 BJE 20 BJE H5 H5 H 0 1 N N N 13.400 63.435 94.216 1.364 2.591 -0.609 H5 BJE 21 BJE H6 H6 H 0 1 N N N 9.976 63.053 93.425 -0.539 -0.202 -1.385 H6 BJE 22 BJE H7 H7 H 0 1 N N N 9.307 60.236 94.935 -3.034 -0.025 -1.277 H7 BJE 23 BJE H8 H8 H 0 1 N N N 10.302 58.220 93.704 -4.509 -0.256 0.767 H8 BJE 24 BJE H9 H9 H 0 1 N N N 11.333 58.828 95.043 -3.353 0.761 1.659 H9 BJE 25 BJE H10 H10 H 0 1 N N N 12.526 58.496 93.070 -5.115 2.053 0.693 H10 BJE 26 # # 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 BJE O4 C4 DOUB N N 1 BJE N3 C4 SING N N 2 BJE N3 C2 DOUB N N 3 BJE C4 C5 SING N N 4 BJE O2 C2 SING N N 5 BJE O2 "C2'" SING N N 6 BJE C2 N1 SING N N 7 BJE "C2'" "C3'" SING N N 8 BJE "C2'" "C1'" SING N N 9 BJE C5 C6 DOUB N N 10 BJE N1 C6 SING N N 11 BJE N1 "C1'" SING N N 12 BJE "C3'" "O3'" SING N N 13 BJE "C3'" "C4'" SING N N 14 BJE "O5'" "C5'" SING N N 15 BJE "C1'" "O4'" SING N N 16 BJE "C5'" "C4'" SING N N 17 BJE "C4'" "O4'" SING N N 18 BJE "O3'" H1 SING N N 19 BJE "C3'" H2 SING N N 20 BJE "C2'" H3 SING N N 21 BJE C5 H4 SING N N 22 BJE C6 H5 SING N N 23 BJE "C1'" H6 SING N N 24 BJE "C4'" H7 SING N N 25 BJE "C5'" H8 SING N N 26 BJE "C5'" H9 SING N N 27 BJE "O5'" H10 SING N N 28 # # 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 BJE InChI InChI 1.03 "InChI=1S/C9H10N2O5/c12-3-4-6(14)7-8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4,6-8,12,14H,3H2/t4-,6-,7-,8-/m1/s1" BJE InChIKey InChI 1.03 UUGITDASWNOAGG-XVFCMESISA-N BJE SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H]2[C@H](OC3=NC(=O)C=CN23)[C@@H]1O" BJE SMILES CACTVS 3.385 "OC[CH]1O[CH]2[CH](OC3=NC(=O)C=CN23)[CH]1O" BJE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=O" BJE SMILES "OpenEye OEToolkits" 2.0.6 "C1=CN2C3C(C(C(O3)CO)O)OC2=NC1=O" # _pdbx_chem_comp_identifier.comp_id BJE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{R},4~{R},5~{R},6~{R})-4-(hydroxymethyl)-5-oxidanyl-3,7-dioxa-1,9-diazatricyclo[6.4.0.0^{2,6}]dodeca-8,11-dien-10-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 BJE "Create component" 2017-10-06 EBI BJE "Other modification" 2017-10-09 RCSB BJE "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 BJE Anhydrouridine ? ? 2 BJE "2,2'-ANHYDROURIDINE" ? ? 3 BJE CYCLOURIDINE ? ? ##