data_H62 # _chem_comp.id H62 _chem_comp.name "(1~{R},2~{R},3~{R},4~{S},6~{S})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexane-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H13 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-16 _chem_comp.pdbx_modified_date 2018-11-30 _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 191.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H62 _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 6I6R _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 H62 O5 O1 O 0 1 N N N -63.173 -14.778 -5.533 2.636 -0.610 -0.572 O5 H62 1 H62 C7 C1 C 0 1 N N N -63.586 -14.269 -4.466 2.089 0.266 0.054 C7 H62 2 H62 O4 O2 O 0 1 N N N -64.197 -13.170 -4.454 2.753 1.396 0.348 O4 H62 3 H62 C1 C2 C 0 1 N N R -63.341 -14.980 -3.153 0.660 0.095 0.500 C1 H62 4 H62 C6 C3 C 0 1 N N S -64.291 -14.453 -2.053 0.140 -1.267 0.034 C6 H62 5 H62 N1 N1 N 0 1 N N N -65.580 -15.189 -2.065 0.966 -2.332 0.618 N1 H62 6 H62 C5 C4 C 0 1 N N N -63.630 -14.481 -0.664 -1.311 -1.441 0.487 C5 H62 7 H62 C4 C5 C 0 1 N N S -62.739 -15.731 -0.636 -2.172 -0.331 -0.121 C4 H62 8 H62 O2 O3 O 0 1 N N N -62.380 -16.132 0.684 -2.105 -0.404 -1.547 O2 H62 9 H62 C3 C6 C 0 1 N N R -61.483 -15.405 -1.436 -1.652 1.030 0.345 C3 H62 10 H62 O1 O4 O 0 1 N N N -60.641 -16.544 -1.612 -1.718 1.103 1.770 O1 H62 11 H62 C2 C7 C 0 1 N N R -61.864 -14.790 -2.785 -0.201 1.204 -0.108 C2 H62 12 H62 O3 O5 O 0 1 N N N -61.545 -13.380 -2.723 -0.135 1.132 -1.533 O3 H62 13 H62 H1 H1 H 0 1 N N N -64.272 -12.839 -5.341 3.666 1.461 0.037 H1 H62 14 H62 H2 H2 H 0 1 N N N -63.532 -16.055 -3.291 0.609 0.150 1.587 H2 H62 15 H62 H3 H3 H 0 1 N N N -64.504 -13.400 -2.289 0.191 -1.322 -1.053 H3 H62 16 H62 H4 H4 H 0 1 N N N -66.176 -14.831 -1.346 0.643 -3.242 0.325 H4 H62 17 H62 H5 H5 H 0 1 N N N -66.023 -15.071 -2.954 1.940 -2.202 0.386 H5 H62 18 H62 H7 H7 H 0 1 N N N -63.022 -13.577 -0.513 -1.681 -2.411 0.155 H7 H62 19 H62 H8 H8 H 0 1 N N N -64.397 -14.543 0.122 -1.362 -1.385 1.574 H8 H62 20 H62 H9 H9 H 0 1 N N N -63.273 -16.549 -1.142 -3.205 -0.455 0.201 H9 H62 21 H62 H10 H10 H 0 1 N N N -63.165 -16.334 1.179 -2.420 -1.242 -1.913 H10 H62 22 H62 H11 H11 H 0 1 N N N -60.926 -14.641 -0.874 -2.265 1.821 -0.088 H11 H62 23 H62 H12 H12 H 0 1 N N N -60.418 -16.908 -0.763 -2.611 1.000 2.128 H12 H62 24 H62 H13 H13 H 0 1 N N N -61.252 -15.267 -3.565 0.169 2.174 0.224 H13 H62 25 H62 H14 H14 H 0 1 N N N -60.629 -13.272 -2.495 -0.658 1.807 -1.987 H14 H62 26 # 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 H62 O5 C7 DOUB N N 1 H62 C7 O4 SING N N 2 H62 C7 C1 SING N N 3 H62 C1 C2 SING N N 4 H62 C1 C6 SING N N 5 H62 C2 O3 SING N N 6 H62 C2 C3 SING N N 7 H62 N1 C6 SING N N 8 H62 C6 C5 SING N N 9 H62 O1 C3 SING N N 10 H62 C3 C4 SING N N 11 H62 C5 C4 SING N N 12 H62 C4 O2 SING N N 13 H62 O4 H1 SING N N 14 H62 C1 H2 SING N N 15 H62 C6 H3 SING N N 16 H62 N1 H4 SING N N 17 H62 N1 H5 SING N N 18 H62 C5 H7 SING N N 19 H62 C5 H8 SING N N 20 H62 C4 H9 SING N N 21 H62 O2 H10 SING N N 22 H62 C3 H11 SING N N 23 H62 O1 H12 SING N N 24 H62 C2 H13 SING N N 25 H62 O3 H14 SING N N 26 # 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 H62 InChI InChI 1.03 "InChI=1S/C7H13NO5/c8-2-1-3(9)5(10)6(11)4(2)7(12)13/h2-6,9-11H,1,8H2,(H,12,13)/t2-,3-,4+,5+,6+/m0/s1" H62 InChIKey InChI 1.03 DNFVBIRHFDBCAW-HGVZOGFYSA-N H62 SMILES_CANONICAL CACTVS 3.385 "N[C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1C(O)=O" H62 SMILES CACTVS 3.385 "N[CH]1C[CH](O)[CH](O)[CH](O)[CH]1C(O)=O" H62 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@@H]([C@H]([C@H]([C@@H]([C@H]1O)O)O)C(=O)O)N" H62 SMILES "OpenEye OEToolkits" 2.0.6 "C1C(C(C(C(C1O)O)O)C(=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 H62 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},2~{R},3~{R},4~{S},6~{S})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexane-1-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H62 "Create component" 2018-11-16 EBI H62 "Initial release" 2018-12-05 RCSB #