data_CFE # _chem_comp.id CFE _chem_comp.name "(8R)-3-beta-D-ribofuranosyl-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Coformycin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-26 _chem_comp.pdbx_modified_date 2021-03-01 _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 284.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CFE _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 3LGG _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 CFE N1 N1 N 0 1 Y N N -12.160 -4.309 -16.764 -1.532 2.022 -0.790 N1 CFE 1 CFE C2 C2 C 0 1 Y N N -13.330 -4.293 -17.457 -0.271 1.772 -0.590 C2 CFE 2 CFE N3 N3 N 0 1 Y N N -14.373 -4.510 -16.635 -0.154 0.543 -0.027 N3 CFE 3 CFE N4 N4 N 0 1 N N N -14.581 -4.900 -14.265 -1.687 -1.191 0.630 N4 CFE 4 CFE C5 C5 C 0 1 N N N -14.219 -4.748 -13.054 -2.800 -1.794 0.780 C5 CFE 5 CFE N6 N6 N 0 1 N N N -13.129 -4.303 -12.553 -4.021 -1.309 0.473 N6 CFE 6 CFE C7 C7 C 0 1 N N N -11.904 -3.776 -13.175 -4.299 -0.457 -0.666 C7 CFE 7 CFE C8 C8 C 0 1 N N R -11.409 -4.623 -14.336 -3.776 0.950 -0.446 C8 CFE 8 CFE O8 O8 O 0 1 N N N -11.179 -5.967 -13.896 -4.316 1.461 0.775 O8 CFE 9 CFE C9 C9 C 0 1 Y N N -12.384 -4.538 -15.449 -2.276 0.980 -0.370 C9 CFE 10 CFE C10 C10 C 0 1 Y N N -13.853 -4.635 -15.407 -1.436 0.032 0.109 C10 CFE 11 CFE C1S C1S C 0 1 N N R -15.801 -4.546 -17.023 1.092 -0.120 0.362 C1S CFE 12 CFE C2S C2S C 0 1 N N R -16.276 -3.113 -17.197 1.616 -1.017 -0.788 C2S CFE 13 CFE O2S O2S O 0 1 N N N -17.401 -2.894 -16.355 1.023 -2.316 -0.732 O2S CFE 14 CFE C3S C3S C 0 1 N N S -16.676 -2.988 -18.652 3.132 -1.088 -0.481 C3S CFE 15 CFE O3S O3S O 0 1 N N N -17.927 -2.312 -18.779 3.444 -2.295 0.218 O3S CFE 16 CFE C4S C4S C 0 1 N N R -16.807 -4.422 -19.131 3.393 0.140 0.413 C4S CFE 17 CFE O4S O4S O 0 1 N N N -15.970 -5.212 -18.278 2.148 0.848 0.545 O4S CFE 18 CFE C5S C5S C 0 1 N N N -16.391 -4.578 -20.582 4.441 1.044 -0.239 C5S CFE 19 CFE O5S O5S O 0 1 N N N -16.799 -5.878 -21.017 4.763 2.117 0.649 O5S CFE 20 CFE H2 H2 H 0 1 N N N -13.411 -4.129 -18.521 0.548 2.433 -0.832 H2 CFE 21 CFE H5 H5 H 0 1 N N N -14.958 -5.045 -12.325 -2.763 -2.791 1.193 H5 CFE 22 CFE HN6 HN6 H 0 1 N N N -13.105 -4.316 -11.553 -4.762 -1.546 1.053 HN6 CFE 23 CFE H7 H7 H 0 1 N N N -12.117 -2.765 -13.553 -3.824 -0.879 -1.552 H7 CFE 24 CFE H7A H7A H 0 1 N N N -11.115 -3.746 -12.409 -5.377 -0.415 -0.826 H7A CFE 25 CFE H8 H8 H 0 1 N N N -10.446 -4.245 -14.710 -4.102 1.583 -1.270 H8 CFE 26 CFE HO8 HO8 H 0 1 N N N -10.870 -6.491 -14.626 -5.281 1.505 0.790 HO8 CFE 27 CFE H1S H1S H 0 1 N N N -16.369 -5.080 -16.247 0.947 -0.706 1.270 H1S CFE 28 CFE H2S H2S H 0 1 N N N -15.502 -2.377 -16.932 1.436 -0.552 -1.757 H2S CFE 29 CFE HO2S HO2S H 0 0 N N N -17.705 -2.000 -16.458 1.319 -2.915 -1.431 HO2S CFE 30 CFE H3S H3S H 0 1 N N N -15.945 -2.408 -19.234 3.711 -1.020 -1.401 H3S CFE 31 CFE HO3S HO3S H 0 0 N N N -18.159 -2.244 -19.698 4.381 -2.391 0.437 HO3S CFE 32 CFE H4S H4S H 0 1 N N N -17.857 -4.745 -19.081 3.739 -0.183 1.395 H4S CFE 33 CFE H5S H5S H 0 1 N N N -16.875 -3.806 -21.198 5.340 0.465 -0.449 H5S CFE 34 CFE H5SA H5SA H 0 0 N N N -15.300 -4.475 -20.674 4.044 1.449 -1.169 H5SA CFE 35 CFE HO5S HO5S H 0 0 N N N -16.549 -6.001 -21.925 5.423 2.732 0.300 HO5S CFE 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 CFE C2 N1 DOUB Y N 1 CFE N1 C9 SING Y N 2 CFE C2 N3 SING Y N 3 CFE C2 H2 SING N N 4 CFE C1S N3 SING N N 5 CFE N3 C10 SING Y N 6 CFE C10 N4 SING N N 7 CFE N4 C5 DOUB N N 8 CFE C5 N6 SING N N 9 CFE C5 H5 SING N N 10 CFE C7 N6 SING N N 11 CFE N6 HN6 SING N N 12 CFE C8 C7 SING N N 13 CFE C7 H7 SING N N 14 CFE C7 H7A SING N N 15 CFE C9 C8 SING N N 16 CFE C8 O8 SING N N 17 CFE C8 H8 SING N N 18 CFE O8 HO8 SING N N 19 CFE C9 C10 DOUB Y N 20 CFE O4S C1S SING N N 21 CFE C2S C1S SING N N 22 CFE C1S H1S SING N N 23 CFE C3S C2S SING N N 24 CFE C2S O2S SING N N 25 CFE C2S H2S SING N N 26 CFE O2S HO2S SING N N 27 CFE C4S C3S SING N N 28 CFE O3S C3S SING N N 29 CFE C3S H3S SING N N 30 CFE O3S HO3S SING N N 31 CFE C5S C4S SING N N 32 CFE C4S O4S SING N N 33 CFE C4S H4S SING N N 34 CFE O5S C5S SING N N 35 CFE C5S H5S SING N N 36 CFE C5S H5SA SING N N 37 CFE O5S HO5S 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 CFE SMILES_CANONICAL CACTVS 3.352 "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3[C@H](O)CNC=Nc23" CFE SMILES CACTVS 3.352 "OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3[CH](O)CNC=Nc23" CFE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC[C@H]2O" CFE SMILES "OpenEye OEToolkits" 1.7.0 "c1nc2c(n1C3C(C(C(O3)CO)O)O)N=CNCC2O" CFE InChI InChI 1.03 "InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1" CFE InChIKey InChI 1.03 YOOVTUPUBVHMPG-LODYRLCVSA-N # _pdbx_chem_comp_identifier.comp_id CFE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "(2R,3R,4S,5R)-2-[(8R)-8-hydroxy-7,8-dihydro-6H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-(hydroxymethyl)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 CFE "Create component" 2010-01-26 RCSB CFE "Modify aromatic_flag" 2011-06-04 RCSB CFE "Modify descriptor" 2011-06-04 RCSB CFE "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CFE _pdbx_chem_comp_synonyms.name Coformycin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##