data_DHS # _chem_comp.id DHS _chem_comp.name 3-AMINO-4,5-DIHYDROXY-CYCLOHEX-1-ENECARBOXYLATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H10 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 172.159 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DHS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1QFE _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 DHS N N N 0 1 N Y N 6.272 25.925 49.697 -1.430 2.495 0.401 N DHS 1 DHS C1 C1 C 0 1 N N N 5.902 23.013 47.230 1.075 -0.014 -0.034 C1 DHS 2 DHS C3 C3 C 0 1 N N S 6.021 24.610 49.119 -1.019 1.293 -0.338 C3 DHS 3 DHS C4 C4 C 0 1 N N R 6.585 23.476 49.991 -1.712 0.068 0.262 C4 DHS 4 DHS C5 C5 C 0 1 N N R 6.268 22.072 49.500 -1.090 -1.192 -0.351 C5 DHS 5 DHS C6 C6 C 0 1 N N N 6.664 21.961 48.040 0.349 -1.315 0.153 C6 DHS 6 DHS C7 C7 C 0 1 N N N 5.885 22.815 45.726 2.541 -0.026 0.023 C7 DHS 7 DHS C2 C2 C 0 1 N N N 5.593 24.186 47.751 0.471 1.137 -0.247 C2 DHS 8 DHS O2 O2 O 0 1 N N N 6.485 23.665 51.399 -3.108 0.109 -0.041 O2 DHS 9 DHS O3 O3 O 0 1 N N N 7.013 21.116 50.262 -1.837 -2.344 0.045 O3 DHS 10 DHS O4 O4 O -1 1 N N N 4.997 23.370 45.054 3.164 -1.123 0.228 O4 DHS 11 DHS O5 O5 O 0 1 N N N 6.794 22.131 45.210 3.195 1.061 -0.132 O5 DHS 12 DHS HN1 1HN H 0 1 N N N 5.897 26.677 49.118 -0.956 3.275 -0.028 HN1 DHS 13 DHS HN2 2HN H 0 1 N N N 7.265 26.062 49.884 -2.415 2.621 0.224 HN2 DHS 14 DHS H3 H3 H 0 1 N N N 5.027 25.079 48.929 -1.308 1.396 -1.384 H3 DHS 15 DHS H4 H4 H 0 1 N N N 7.683 23.566 49.823 -1.571 0.057 1.342 H4 DHS 16 DHS H5 H5 H 0 1 N N N 5.177 21.871 49.618 -1.091 -1.111 -1.438 H5 DHS 17 DHS H61 1H6 H 0 1 N N N 6.518 20.930 47.639 0.862 -2.098 -0.405 H61 DHS 18 DHS H62 2H6 H 0 1 N N N 7.767 22.032 47.894 0.340 -1.575 1.212 H62 DHS 19 DHS H2 H2 H 0 1 N N N 4.990 24.798 47.058 1.083 2.020 -0.362 H2 DHS 20 DHS HO2 HO2 H 0 1 N N N 6.833 22.964 51.937 -3.457 0.916 0.363 HO2 DHS 21 DHS HO3 HO3 H 0 1 N N N 6.815 20.239 49.955 -1.400 -3.111 -0.351 HO3 DHS 22 # 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 DHS N C3 SING N N 1 DHS N HN1 SING N N 2 DHS N HN2 SING N N 3 DHS C1 C6 SING N N 4 DHS C1 C7 SING N N 5 DHS C1 C2 DOUB N N 6 DHS C3 C4 SING N N 7 DHS C3 C2 SING N N 8 DHS C3 H3 SING N N 9 DHS C4 C5 SING N N 10 DHS C4 O2 SING N N 11 DHS C4 H4 SING N N 12 DHS C5 C6 SING N N 13 DHS C5 O3 SING N N 14 DHS C5 H5 SING N N 15 DHS C6 H61 SING N N 16 DHS C6 H62 SING N N 17 DHS C7 O4 SING N N 18 DHS C7 O5 DOUB N N 19 DHS C2 H2 SING N N 20 DHS O2 HO2 SING N N 21 DHS O3 HO3 SING N N 22 # 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 DHS SMILES ACDLabs 10.04 "[O-]C(=O)C1=CC(N)C(O)C(O)C1" DHS SMILES_CANONICAL CACTVS 3.341 "N[C@H]1C=C(C[C@@H](O)[C@@H]1O)C([O-])=O" DHS SMILES CACTVS 3.341 "N[CH]1C=C(C[CH](O)[CH]1O)C([O-])=O" DHS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H]([C@@H](C(C=C1C(=O)[O-])N)O)O" DHS SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C(C=C1C(=O)[O-])N)O)O" DHS InChI InChI 1.03 "InChI=1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,9-10H,2,8H2,(H,11,12)/p-1/t4-,5+,6+/m0/s1" DHS InChIKey InChI 1.03 WPZSUTUAATWRPU-KVQBGUIXSA-M # 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 DHS "SYSTEMATIC NAME" ACDLabs 10.04 "(3S,4R,5R)-3-amino-4,5-dihydroxycyclohex-1-ene-1-carboxylate" DHS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4R,5R)-3-amino-4,5-dihydroxy-cyclohexene-1-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DHS "Create component" 1999-07-08 EBI DHS "Modify descriptor" 2011-06-04 RCSB #