data_3CU # _chem_comp.id 3CU _chem_comp.name CASUARINE _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C8 H15 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(1R,2R,3R,6S,7S,7aR)-3-(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,6,7-tetrol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-28 _chem_comp.pdbx_modified_date 2021-03-13 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 205.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3CU _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 2JJB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 3CU O7 O7 O 0 1 N N N -6.225 -33.836 45.086 2.580 0.752 -1.618 O7 3CU 1 3CU C7 C7 C 0 1 N N S -5.756 -34.458 43.876 1.886 0.510 -0.393 C7 3CU 2 3CU C7A C7A C 0 1 N N R -6.814 -34.224 42.799 0.377 0.376 -0.652 C7A 3CU 3 3CU C1 C1 C 0 1 N N R -6.955 -35.360 41.776 -0.388 1.350 0.275 C1 3CU 4 3CU O1 O1 O 0 1 N N N -8.063 -36.220 42.048 -0.565 2.622 -0.353 O1 3CU 5 3CU C2 C2 C 0 1 N N R -7.109 -34.649 40.424 -1.746 0.621 0.446 C2 3CU 6 3CU O2 O2 O 0 1 N N N -6.816 -35.504 39.295 -2.368 0.994 1.677 O2 3CU 7 3CU C3 C3 C 0 1 N N R -6.006 -33.583 40.487 -1.342 -0.868 0.468 C3 3CU 8 3CU C8 C8 C 0 1 N N N -6.140 -32.413 39.490 -2.381 -1.700 -0.286 C8 3CU 9 3CU O8 O8 O 0 1 N N N -7.397 -31.803 39.592 -2.568 -1.157 -1.594 O8 3CU 10 3CU N4 N4 N 0 1 N N N -6.053 -33.309 41.938 -0.032 -0.978 -0.199 N4 3CU 11 3CU C5 C5 C 0 1 N N N -5.081 -32.508 42.664 0.992 -1.403 0.789 C5 3CU 12 3CU C6 C6 C 0 1 N N S -4.479 -33.709 43.430 2.315 -0.848 0.208 C6 3CU 13 3CU OXT OXT O 0 1 N Y N -3.818 -34.783 42.687 3.283 -0.660 1.242 OXT 3CU 14 3CU H7 H7 H 0 1 N N N -6.328 -34.495 45.762 3.537 0.845 -1.516 H7 3CU 15 3CU HA HA H 0 1 N N N -5.563 -35.530 44.029 2.078 1.316 0.316 HA 3CU 16 3CU H7A H7A H 0 1 N N N -7.780 -33.991 43.272 0.135 0.549 -1.701 H7A 3CU 17 3CU H6 H6 H 0 1 N N N -3.739 -33.281 44.122 2.702 -1.508 -0.569 H6 3CU 18 3CU H1 H1 H 0 1 N N N -6.082 -36.029 41.803 0.122 1.458 1.233 H1 3CU 19 3CU HB HB H 0 1 N N N -8.095 -36.411 42.978 -1.039 3.266 0.190 HB 3CU 20 3CU H2 H2 H 0 1 N N N -8.138 -34.286 40.282 -2.405 0.832 -0.396 H2 3CU 21 3CU HC HC H 0 1 N N N -6.752 -34.978 38.507 -2.573 1.937 1.745 HC 3CU 22 3CU H3 H3 H 0 1 N N N -5.007 -33.881 40.135 -1.266 -1.215 1.498 H3 3CU 23 3CU H8C1 1H8C H 0 0 N N N -5.363 -31.666 39.710 -2.034 -2.730 -0.365 H8C1 3CU 24 3CU H8C2 2H8C H 0 0 N N N -6.025 -32.808 38.470 -3.327 -1.676 0.255 H8C2 3CU 25 3CU H8 H8 H 0 1 N N N -7.609 -31.665 40.508 -3.214 -1.636 -2.130 H8 3CU 26 3CU H5C1 1H5C H 0 0 N N N -4.368 -31.962 42.029 0.788 -0.963 1.765 H5C1 3CU 27 3CU H5C2 2H5C H 0 0 N N N -5.457 -31.661 43.256 1.030 -2.490 0.858 H5C2 3CU 28 3CU HOT HOT H 0 1 N N N -3.675 -34.506 41.790 3.585 -1.483 1.652 HOT 3CU 29 # # 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 3CU O7 C7 SING N N 1 3CU C7 C7A SING N N 2 3CU C7 C6 SING N N 3 3CU C7A C1 SING N N 4 3CU C7A N4 SING N N 5 3CU C1 O1 SING N N 6 3CU C1 C2 SING N N 7 3CU C2 O2 SING N N 8 3CU C2 C3 SING N N 9 3CU C3 C8 SING N N 10 3CU C3 N4 SING N N 11 3CU C8 O8 SING N N 12 3CU N4 C5 SING N N 13 3CU C5 C6 SING N N 14 3CU C6 OXT SING N N 15 3CU O7 H7 SING N N 16 3CU C7 HA SING N N 17 3CU C7A H7A SING N N 18 3CU C6 H6 SING N N 19 3CU C1 H1 SING N N 20 3CU O1 HB SING N N 21 3CU C2 H2 SING N N 22 3CU O2 HC SING N N 23 3CU C3 H3 SING N N 24 3CU C8 H8C1 SING N N 25 3CU C8 H8C2 SING N N 26 3CU O8 H8 SING N N 27 3CU C5 H5C1 SING N N 28 3CU C5 H5C2 SING N N 29 3CU OXT HOT SING N N 30 # # 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 3CU SMILES ACDLabs 10.04 "OC2C(O)C1N(C(C(O)C1O)CO)C2" 3CU SMILES_CANONICAL CACTVS 3.341 "OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)CN12" 3CU SMILES CACTVS 3.341 "OC[CH]1[CH](O)[CH](O)[CH]2[CH](O)[CH](O)CN12" 3CU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]([C@H]([C@H]2[N@@]1[C@@H]([C@H]([C@@H]2O)O)CO)O)O" 3CU SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C2N1C(C(C2O)O)CO)O)O" 3CU InChI InChI 1.03 "InChI=1S/C8H15NO5/c10-2-3-6(12)8(14)5-7(13)4(11)1-9(3)5/h3-8,10-14H,1-2H2/t3-,4+,5-,6-,7-,8-/m1/s1" 3CU InChIKey InChI 1.03 AXTGOJVKRHFYBT-XAZAIFFQSA-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 3CU "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,2R,3R,6S,7S,7aR)-3-(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,6,7-tetrol" 3CU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,2R,3R,4S,6S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3CU "Create component" 2008-03-28 EBI 3CU "Modify descriptor" 2011-06-04 RCSB 3CU "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3CU _pdbx_chem_comp_synonyms.name "(1R,2R,3R,6S,7S,7aR)-3-(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,6,7-tetrol" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##