data_L9D # _chem_comp.id L9D _chem_comp.name "(1S,2R,3S,4S,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexane-1-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H13 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "cyclophellitol-aziridine, open form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-14 _chem_comp.pdbx_modified_date 2021-03-13 _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 207.181 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L9D _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 6NZG _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 L9D C08 C1 C 0 1 N N S 14.612 -29.353 -29.923 1.199 1.471 -0.247 C08 L9D 1 L9D C09 C2 C 0 1 N N R 15.194 -29.073 -31.319 -0.299 1.455 0.062 C09 L9D 2 L9D C11 C3 C 0 1 N N S 14.136 -28.442 -32.253 -0.913 0.154 -0.458 C11 L9D 3 L9D C12 C4 C 0 1 N N R 13.530 -27.158 -31.640 -0.238 -1.037 0.227 C12 L9D 4 L9D C14 C5 C 0 1 N N S 12.928 -27.453 -30.272 1.260 -1.021 -0.082 C14 L9D 5 L9D C16 C6 C 0 1 N N S 14.034 -28.024 -29.377 1.874 0.281 0.438 C16 L9D 6 L9D C18 C7 C 0 1 N N N 14.756 -28.210 -33.648 -2.389 0.138 -0.154 C18 L9D 7 L9D N10 N1 N 0 1 N N N 16.360 -28.201 -31.217 -0.501 1.547 1.514 N10 L9D 8 L9D O13 O1 O 0 1 N N N 12.559 -26.574 -32.468 -0.812 -2.253 -0.258 O13 L9D 9 L9D O15 O2 O 0 1 N N N 12.430 -26.259 -29.739 1.890 -2.133 0.558 O15 L9D 10 L9D O17 O3 O 0 1 N N N 13.628 -28.110 -28.030 3.273 0.296 0.150 O17 L9D 11 L9D O19 O4 O 0 1 N N N 15.881 -27.630 -33.743 -3.138 -0.914 -0.520 O19 L9D 12 L9D O20 O5 O 0 1 N N N 14.160 -28.604 -34.696 -2.898 1.072 0.419 O20 L9D 13 L9D H1 H1 H 0 1 N N N 15.439 -29.658 -29.265 1.636 2.399 0.123 H1 L9D 14 L9D H3 H3 H 0 1 N N N 15.502 -30.034 -31.758 -0.780 2.303 -0.426 H3 L9D 15 L9D H4 H4 H 0 1 N N N 13.320 -29.170 -32.369 -0.763 0.086 -1.535 H4 L9D 16 L9D H5 H5 H 0 1 N N N 14.355 -26.445 -31.493 -0.388 -0.969 1.304 H5 L9D 17 L9D H6 H6 H 0 1 N N N 12.129 -28.201 -30.380 1.410 -1.089 -1.159 H6 L9D 18 L9D H7 H7 H 0 1 N N N 14.861 -27.300 -29.423 1.724 0.349 1.515 H7 L9D 19 L9D H8 H8 H 0 1 N N N 17.037 -28.619 -30.611 -0.105 2.399 1.881 H8 L9D 20 L9D H9 H9 H 0 1 N N N 16.760 -28.072 -32.124 -1.480 1.473 1.748 H9 L9D 21 L9D H11 H11 H 0 1 N N N 12.216 -25.792 -32.052 -0.431 -3.051 0.134 H11 L9D 22 L9D H12 H12 H 0 1 N N N 12.051 -26.427 -28.884 2.843 -2.186 0.405 H12 L9D 23 L9D H13 H13 H 0 1 N N N 14.337 -28.467 -27.507 3.766 -0.432 0.553 H13 L9D 24 L9D H14 H14 H 0 1 N N N 16.131 -27.571 -34.658 -4.080 -0.879 -0.303 H14 L9D 25 L9D O1 O6 O 0 1 N Y N 13.712 -30.445 -30.093 1.396 1.383 -1.660 O1 L9D 26 L9D H2 H2 H 0 1 N Y N 13.318 -30.665 -29.257 2.325 1.387 -1.928 H2 L9D 27 # # 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 L9D O20 C18 DOUB N N 1 L9D O19 C18 SING N N 2 L9D C18 C11 SING N N 3 L9D O13 C12 SING N N 4 L9D C11 C12 SING N N 5 L9D C11 C09 SING N N 6 L9D C12 C14 SING N N 7 L9D C09 N10 SING N N 8 L9D C09 C08 SING N N 9 L9D C14 O15 SING N N 10 L9D C14 C16 SING N N 11 L9D C08 C16 SING N N 12 L9D C16 O17 SING N N 13 L9D C08 H1 SING N N 14 L9D C09 H3 SING N N 15 L9D C11 H4 SING N N 16 L9D C12 H5 SING N N 17 L9D C14 H6 SING N N 18 L9D C16 H7 SING N N 19 L9D N10 H8 SING N N 20 L9D N10 H9 SING N N 21 L9D O13 H11 SING N N 22 L9D O15 H12 SING N N 23 L9D O17 H13 SING N N 24 L9D O19 H14 SING N N 25 L9D C08 O1 SING N N 26 L9D O1 H2 SING N N 27 # # 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 L9D SMILES ACDLabs 12.01 "C1(C(C(C(C(C1N)C(O)=O)O)O)O)O" L9D InChI InChI 1.03 "InChI=1S/C7H13NO6/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h1-6,9-12H,8H2,(H,13,14)/t1-,2+,3+,4-,5-,6-/m0/s1" L9D InChIKey InChI 1.03 POIWYXZEYSYIEW-HOZKJCLWSA-N L9D SMILES_CANONICAL CACTVS 3.385 "N[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O" L9D SMILES CACTVS 3.385 "N[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1C(O)=O" L9D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[C@H]1([C@H]([C@@H]([C@H](C([C@@H]1N)O)O)O)O)C(=O)O" L9D SMILES "OpenEye OEToolkits" 2.0.7 "C1(C(C(C(C(C1O)O)O)O)N)C(=O)O" # # 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 L9D "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2R,3S,4S,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexane-1-carboxylic acid" L9D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S},2~{R},4~{S},5~{S},6~{R})-2-azanyl-3,4,5,6-tetrakis(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 L9D "Create component" 2019-02-14 RCSB L9D "Modify name" 2019-03-01 RCSB L9D "Other modification" 2019-12-11 RCSB L9D "Initial release" 2019-12-18 RCSB L9D "Other modification" 2019-12-18 RCSB L9D "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id L9D _pdbx_chem_comp_synonyms.name "cyclophellitol-aziridine, open form" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##