data_BEU # _chem_comp.id BEU _chem_comp.name "N-[(1S,2R,5R,6R)-2-AMINO-5,6-DIHYDROXY-4-(HYDROXYMETHYL)CYCLOHEX-3-EN-1-YL]ACETAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H16 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 2-ACETYLAMINO-2-DEOXY-1-EPIVALIENAMINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-03 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 216.234 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BEU _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 ? _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 BEU "C'" "C'" C 0 1 N N N 3.856 -11.601 1.632 -3.489 -0.455 -0.303 "C'" BEU 1 BEU "O1'" "O1'" O 0 1 N N N 3.678 -12.489 0.536 -3.789 -1.813 0.024 "O1'" BEU 2 BEU C1 C1 C 0 1 N N N 5.204 -11.856 2.278 -2.022 -0.196 -0.080 C1 BEU 3 BEU C2 C2 C 0 1 N N N 5.236 -12.556 3.427 -1.291 -1.175 0.348 C2 BEU 4 BEU C3 C3 C 0 1 N N R 6.542 -12.922 4.086 0.180 -1.067 0.626 C3 BEU 5 BEU N3 N3 N 0 1 N N N 6.988 -14.213 3.542 0.862 -2.261 0.109 N3 BEU 6 BEU C4 C4 C 0 1 N N S 7.623 -11.817 3.944 0.754 0.179 -0.052 C4 BEU 7 BEU N4 N4 N 0 1 N N N 7.953 -11.188 5.227 2.117 0.419 0.431 N4 BEU 8 BEU "C4'" "C4'" C 0 1 N N N 7.051 -10.595 6.019 3.157 -0.215 -0.146 "C4'" BEU 9 BEU "O4'" "O4'" O 0 1 N N N 5.882 -10.534 5.728 2.966 -0.983 -1.065 "O4'" BEU 10 BEU CM4 CM4 C 0 1 N N N 7.541 -10.014 7.302 4.558 0.032 0.350 CM4 BEU 11 BEU C5 C5 C 0 1 N N R 7.321 -10.748 2.883 -0.136 1.377 0.300 C5 BEU 12 BEU O5 O5 O 0 1 N N N 8.553 -10.195 2.407 0.466 2.581 -0.181 O5 BEU 13 BEU C6 C6 C 0 1 N N R 6.506 -11.334 1.714 -1.497 1.179 -0.373 C6 BEU 14 BEU O4 O4 O 0 1 N N N 6.280 -10.308 0.743 -2.416 2.153 0.127 O4 BEU 15 BEU "H'C1" "1H'C" H 0 0 N N N 3.813 -10.562 1.272 -3.736 -0.271 -1.349 "H'C1" BEU 16 BEU "H'C2" "2H'C" H 0 0 N N N 3.059 -11.768 2.371 -4.076 0.209 0.331 "H'C2" BEU 17 BEU "H1'" "H1'" H 0 1 N N N 3.638 -11.991 -0.272 -4.718 -2.052 -0.096 "H1'" BEU 18 BEU H2 H2 H 0 1 N N N 4.308 -12.862 3.886 -1.769 -2.128 0.516 H2 BEU 19 BEU H6 H6 H 0 1 N N N 7.042 -12.157 1.219 -1.393 1.304 -1.451 H6 BEU 20 BEU H3 H3 H 0 1 N N N 6.381 -13.014 5.170 0.340 -0.997 1.702 H3 BEU 21 BEU H3N1 1H3N H 0 0 N N N 7.089 -14.140 2.550 0.509 -3.098 0.548 H3N1 BEU 22 BEU H3N2 2H3N H 0 0 N N N 7.867 -14.460 3.949 0.780 -2.318 -0.895 H3N2 BEU 23 BEU H4 H4 H 0 1 N N N 8.506 -12.363 3.580 0.769 0.034 -1.133 H4 BEU 24 BEU HA HA H 0 1 N N N 8.907 -11.203 5.528 2.270 1.033 1.166 HA BEU 25 BEU H5 H5 H 0 1 N N N 6.714 -9.955 3.343 -0.259 1.436 1.382 H5 BEU 26 BEU HM41 1HM4 H 0 0 N N N 7.662 -10.816 8.046 4.532 0.746 1.174 HM41 BEU 27 BEU HM42 2HM4 H 0 0 N N N 8.510 -9.521 7.135 4.991 -0.907 0.697 HM42 BEU 28 BEU HM43 3HM4 H 0 0 N N N 6.813 -9.277 7.672 5.166 0.434 -0.460 HM43 BEU 29 BEU HB HB H 0 1 N N N 8.503 -10.073 1.466 -0.046 3.379 0.009 HB BEU 30 BEU HC HC H 0 1 N N N 6.230 -9.465 1.178 -3.300 2.095 -0.261 HC BEU 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 BEU "C'" "O1'" SING N N 1 BEU "C'" C1 SING N N 2 BEU "C'" "H'C1" SING N N 3 BEU "C'" "H'C2" SING N N 4 BEU "O1'" "H1'" SING N N 5 BEU C1 C2 DOUB N N 6 BEU C1 C6 SING N N 7 BEU C2 C3 SING N N 8 BEU C2 H2 SING N N 9 BEU C3 N3 SING N N 10 BEU C3 C4 SING N N 11 BEU C3 H3 SING N N 12 BEU N3 H3N1 SING N N 13 BEU N3 H3N2 SING N N 14 BEU C4 N4 SING N N 15 BEU C4 C5 SING N N 16 BEU C4 H4 SING N N 17 BEU N4 "C4'" SING N N 18 BEU N4 HA SING N N 19 BEU "C4'" "O4'" DOUB N N 20 BEU "C4'" CM4 SING N N 21 BEU CM4 HM41 SING N N 22 BEU CM4 HM42 SING N N 23 BEU CM4 HM43 SING N N 24 BEU C5 O5 SING N N 25 BEU C5 C6 SING N N 26 BEU C5 H5 SING N N 27 BEU O5 HB SING N N 28 BEU C6 O4 SING N N 29 BEU C6 H6 SING N N 30 BEU O4 HC SING N N 31 # # 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 BEU SMILES ACDLabs 10.04 "O=C(NC1C(C=C(C(O)C1O)CO)N)C" BEU SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@H]1[C@H](N)C=C(CO)[C@@H](O)[C@@H]1O" BEU SMILES CACTVS 3.341 "CC(=O)N[CH]1[CH](N)C=C(CO)[CH](O)[CH]1O" BEU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@H]1[C@@H](C=C([C@H]([C@@H]1O)O)CO)N" BEU SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC1C(C=C(C(C1O)O)CO)N" BEU InChI InChI 1.03 "InChI=1S/C9H16N2O4/c1-4(13)11-7-6(10)2-5(3-12)8(14)9(7)15/h2,6-9,12,14-15H,3,10H2,1H3,(H,11,13)/t6-,7+,8-,9-/m1/s1" BEU InChIKey InChI 1.03 WWUMIYBLWZAJTD-BZNPZCIMSA-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 BEU "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1S,2R,5R,6R)-2-amino-5,6-dihydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]acetamide" BEU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(1S,2R,5R,6R)-2-amino-5,6-dihydroxy-4-(hydroxymethyl)-1-cyclohex-3-enyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BEU "Create component" 2007-07-03 RCSB BEU "Modify descriptor" 2011-06-04 RCSB BEU "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BEU _pdbx_chem_comp_synonyms.name 2-ACETYLAMINO-2-DEOXY-1-EPIVALIENAMINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##