data_3RK # _chem_comp.id 3RK _chem_comp.name "(3S,4R,5R,6S)-azepane-3,4,5,6-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 2011-04-18 _chem_comp.pdbx_modified_date 2012-03-09 _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 3RK _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 3RIL _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 3RK OAA OAA O 0 1 N N N -14.752 -4.962 38.943 2.881 0.077 0.061 OAA 3RK 1 3RK OAB OAB O 0 1 N N N -12.597 -8.306 43.039 -2.883 0.123 -0.070 OAB 3RK 2 3RK OAC OAC O 0 1 N N N -15.889 -7.725 39.696 1.326 -2.078 0.202 OAC 3RK 3 3RK OAD OAD O 0 1 N N N -14.644 -9.053 41.524 -1.364 -2.059 -0.181 OAD 3RK 4 3RK CAE CAE C 0 1 N N N -12.597 -6.003 39.295 1.093 1.518 -0.631 CAE 3RK 5 3RK CAF CAF C 0 1 N N N -11.895 -6.476 41.657 -1.072 1.544 0.602 CAF 3RK 6 3RK NAG NAG N 0 1 N N N -12.289 -5.523 40.632 0.017 2.330 -0.020 NAG 3RK 7 3RK CAH CAH C 0 1 N N S -14.101 -6.229 39.112 1.484 0.337 0.215 CAH 3RK 8 3RK CAI CAI C 0 1 N N S -13.087 -7.303 42.142 -1.483 0.358 -0.228 CAI 3RK 9 3RK CAJ CAJ C 0 1 N N R -14.783 -7.000 40.252 0.674 -0.891 -0.253 CAJ 3RK 10 3RK CAK CAK C 0 1 N N R -13.861 -7.973 41.000 -0.693 -0.876 0.257 CAK 3RK 11 3RK HOAA HOAA H 0 0 N N N -15.685 -5.098 38.829 3.449 0.814 0.323 HOAA 3RK 12 3RK HOAB HOAB H 0 0 N N N -13.323 -8.832 43.353 -3.440 0.866 -0.342 HOAB 3RK 13 3RK HOAC HOAC H 0 0 N N N -16.328 -8.211 40.384 2.229 -2.182 -0.130 HOAC 3RK 14 3RK HOAD HOAD H 0 0 N N N -15.124 -9.469 40.817 -2.282 -2.124 0.118 HOAD 3RK 15 3RK HAE HAE H 0 1 N N N -12.073 -6.956 39.131 0.753 1.158 -1.602 HAE 3RK 16 3RK HAEA HAEA H 0 0 N N N -12.259 -5.254 38.563 1.969 2.149 -0.777 HAEA 3RK 17 3RK HAF HAF H 0 1 N N N -11.139 -7.156 41.237 -0.738 1.192 1.578 HAF 3RK 18 3RK HAFA HAFA H 0 0 N N N -11.475 -5.924 42.511 -1.937 2.193 0.740 HAFA 3RK 19 3RK HNAG HNAG H 0 0 N N N -11.525 -4.885 40.533 0.396 3.001 0.632 HNAG 3RK 20 3RK HAH HAH H 0 1 N N N -14.202 -6.864 38.219 1.264 0.547 1.262 HAH 3RK 21 3RK HAI HAI H 0 1 N N N -13.792 -6.621 42.640 -1.259 0.550 -1.277 HAI 3RK 22 3RK HAJ HAJ H 0 1 N N N -15.101 -6.259 41.000 0.643 -0.899 -1.343 HAJ 3RK 23 3RK HAK HAK H 0 1 N N N -13.117 -8.341 40.278 -0.663 -0.869 1.347 HAK 3RK 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 3RK OAA CAH SING N N 1 3RK OAA HOAA SING N N 2 3RK CAI OAB SING N N 3 3RK OAB HOAB SING N N 4 3RK OAC CAJ SING N N 5 3RK OAC HOAC SING N N 6 3RK CAK OAD SING N N 7 3RK OAD HOAD SING N N 8 3RK CAH CAE SING N N 9 3RK CAE NAG SING N N 10 3RK CAE HAE SING N N 11 3RK CAE HAEA SING N N 12 3RK NAG CAF SING N N 13 3RK CAF CAI SING N N 14 3RK CAF HAF SING N N 15 3RK CAF HAFA SING N N 16 3RK NAG HNAG SING N N 17 3RK CAH CAJ SING N N 18 3RK CAH HAH SING N N 19 3RK CAK CAI SING N N 20 3RK CAI HAI SING N N 21 3RK CAJ CAK SING N N 22 3RK CAJ HAJ SING N N 23 3RK CAK HAK 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 3RK SMILES ACDLabs 12.01 "OC1C(O)C(O)CNCC1O" 3RK SMILES_CANONICAL CACTVS 3.370 "O[C@H]1CNC[C@H](O)[C@@H](O)[C@@H]1O" 3RK SMILES CACTVS 3.370 "O[CH]1CNC[CH](O)[CH](O)[CH]1O" 3RK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1[C@@H]([C@H]([C@@H]([C@H](CN1)O)O)O)O" 3RK SMILES "OpenEye OEToolkits" 1.7.0 "C1C(C(C(C(CN1)O)O)O)O" 3RK InChI InChI 1.03 "InChI=1S/C6H13NO4/c8-3-1-7-2-4(9)6(11)5(3)10/h3-11H,1-2H2/t3-,4-,5+,6+/m0/s1" 3RK InChIKey InChI 1.03 MRFFNLOQLBWKPJ-UNTFVMJOSA-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 3RK "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,4R,5R,6S)-azepane-3,4,5,6-tetrol" 3RK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(3S,4R,5R,6S)-azepane-3,4,5,6-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 3RK "Create component" 2011-04-18 RCSB 3RK "Modify descriptor" 2011-06-04 RCSB #