data_25W # _chem_comp.id 25W _chem_comp.name "(1R,2S,3S,4R,5S)-5-aminocyclohexane-1,2,3,4-tetrol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H13 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-29 _chem_comp.pdbx_modified_date 2013-09-27 _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 163.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 25W _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 4M7T _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 25W O1 O1 O 0 1 N N N -2.914 -11.077 18.964 2.375 -1.174 -0.210 O1 25W 1 25W O2 O2 O 0 1 N N N -4.097 -9.026 20.405 -0.071 -2.502 0.277 O2 25W 2 25W O3 O3 O 0 1 N N N -2.427 -6.949 21.118 -2.456 -1.067 -0.204 O3 25W 3 25W C5 C5 C 0 1 N N R -2.030 -8.280 21.161 -1.274 -0.406 0.251 C5 25W 4 25W C C C 0 1 N N S -0.540 -8.382 21.001 -1.243 1.020 -0.302 C 25W 5 25W N N N 0 1 N N N 0.108 -7.738 22.108 -2.426 1.753 0.169 N 25W 6 25W C4 C4 C 0 1 N N S -2.748 -9.038 20.091 -0.042 -1.169 -0.239 C4 25W 7 25W C3 C3 C 0 1 N N S -2.277 -10.455 20.024 1.224 -0.461 0.248 C3 25W 8 25W C2 C2 C 0 1 N N R -0.804 -10.485 19.787 1.255 0.965 -0.305 C2 25W 9 25W O O O 0 1 N N N -0.363 -11.795 19.704 2.437 1.627 0.150 O 25W 10 25W C1 C1 C 0 1 N N N -0.094 -9.814 20.922 0.023 1.729 0.185 C1 25W 11 25W H1 H1 H 0 1 N N N -3.853 -11.063 19.106 3.215 -0.781 0.062 H1 25W 12 25W H2 H2 H 0 1 N N N -4.404 -8.128 20.450 0.682 -3.045 0.006 H2 25W 13 25W H3 H3 H 0 1 N N N -1.974 -6.461 21.796 -2.542 -1.979 0.108 H3 25W 14 25W H4 H4 H 0 1 N N N -2.301 -8.716 22.134 -1.272 -0.374 1.340 H4 25W 15 25W H5 H5 H 0 1 N N N -0.254 -7.876 20.067 -1.245 0.988 -1.391 H5 25W 16 25W H6 H6 H 0 1 N N N -0.189 -6.785 22.160 -2.429 2.699 -0.183 H6 25W 17 25W H7 H7 H 0 1 N N N -0.134 -8.209 22.956 -3.275 1.271 -0.085 H7 25W 18 25W H9 H9 H 0 1 N N N -2.569 -8.551 19.121 -0.044 -1.202 -1.329 H9 25W 19 25W H10 H10 H 0 1 N N N -2.505 -10.961 20.974 1.226 -0.429 1.337 H10 25W 20 25W H11 H11 H 0 1 N N N -0.580 -9.943 18.856 1.253 0.933 -1.394 H11 25W 21 25W H12 H12 H 0 1 N N N 0.575 -11.805 19.553 2.523 2.538 -0.162 H12 25W 22 25W H13 H13 H 0 1 N N N -0.336 -10.328 21.864 0.045 2.745 -0.208 H13 25W 23 25W H14 H14 H 0 1 N N N 0.992 -9.853 20.752 0.025 1.761 1.275 H14 25W 24 # 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 25W O1 C3 SING N N 1 25W O C2 SING N N 2 25W C2 C3 SING N N 3 25W C2 C1 SING N N 4 25W C3 C4 SING N N 5 25W C4 O2 SING N N 6 25W C4 C5 SING N N 7 25W C1 C SING N N 8 25W C C5 SING N N 9 25W C N SING N N 10 25W O3 C5 SING N N 11 25W O1 H1 SING N N 12 25W O2 H2 SING N N 13 25W O3 H3 SING N N 14 25W C5 H4 SING N N 15 25W C H5 SING N N 16 25W N H6 SING N N 17 25W N H7 SING N N 18 25W C4 H9 SING N N 19 25W C3 H10 SING N N 20 25W C2 H11 SING N N 21 25W O H12 SING N N 22 25W C1 H13 SING N N 23 25W C1 H14 SING N N 24 # 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 25W SMILES ACDLabs 12.01 "OC1CC(N)C(O)C(O)C1O" 25W InChI InChI 1.03 "InChI=1S/C6H13NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,8-11H,1,7H2/t2-,3+,4+,5-,6-/m0/s1" 25W InChIKey InChI 1.03 QXQNRSUOYNMXDL-KGJVWPDLSA-N 25W SMILES_CANONICAL CACTVS 3.385 "N[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" 25W SMILES CACTVS 3.385 "N[CH]1C[CH](O)[CH](O)[CH](O)[CH]1O" 25W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)N" 25W SMILES "OpenEye OEToolkits" 1.7.6 "C1C(C(C(C(C1O)O)O)O)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 25W "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2S,3S,4R,5S)-5-aminocyclohexane-1,2,3,4-tetrol" 25W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R,2S,3S,4R,5S)-5-azanylcyclohexane-1,2,3,4-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 25W "Create component" 2013-08-29 RCSB 25W "Initial release" 2013-10-02 RCSB #