data_HYA
# 
_chem_comp.id                                    HYA 
_chem_comp.name                                  "2,3,4,N-TETRAHYDROXY-BUTYRIMIDIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H9 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        151.118 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HYA 
_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        2GYI 
_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 
HYA C1  C1  C 0 1 N N N 16.219 -5.427 -34.437 -1.306 0.078  0.008  C1  HYA 1  
HYA C2  C2  C 0 1 N N S 17.452 -5.956 -35.191 0.015  0.798  -0.081 C2  HYA 2  
HYA C3  C3  C 0 1 N N R 17.321 -5.836 -36.718 1.127  -0.211 -0.375 C3  HYA 3  
HYA C4  C4  C 0 1 N N N 18.625 -5.785 -37.504 2.482  0.499  -0.342 C4  HYA 4  
HYA N   N   N 0 1 N N N 16.261 -4.945 -33.173 -2.286 0.445  -0.729 N   HYA 5  
HYA O1  O1  O 0 1 N N N 15.031 -5.534 -35.077 -1.456 -0.956 0.867  O1  HYA 6  
HYA O2  O2  O 0 1 N N N 17.760 -7.289 -34.795 0.284  1.455  1.159  O2  HYA 7  
HYA O3  O3  O 0 1 N N N 16.505 -6.844 -37.240 1.106  -1.244 0.613  O3  HYA 8  
HYA O4  O4  O 0 1 N N N 19.256 -4.576 -37.190 3.509  -0.416 -0.731 O4  HYA 9  
HYA O   O   O 0 1 N N N 15.141 -4.298 -32.644 -3.528 -0.232 -0.645 O   HYA 10 
HYA H2  H2  H 0 1 N N N 18.306 -5.300 -34.903 -0.027 1.536  -0.882 H2  HYA 11 
HYA H3  H3  H 0 1 N N N 16.852 -4.833 -36.854 0.969  -0.648 -1.361 H3  HYA 12 
HYA H41 1H4 H 0 1 N N N 19.274 -6.673 -37.327 2.679  0.860  0.667  H41 HYA 13 
HYA H42 2H4 H 0 1 N N N 18.478 -5.927 -38.600 2.466  1.342  -1.033 H42 HYA 14 
HYA HO1 HO1 H 0 1 N N N 14.269 -5.207 -34.611 -2.364 -1.272 0.769  HO1 HYA 15 
HYA HO2 HO2 H 0 1 N N N 18.521 -7.615 -35.260 0.313  0.769  1.839  HO2 HYA 16 
HYA HO3 HO3 H 0 1 N N N 16.424 -6.769 -38.183 1.249  -0.815 1.468  HO3 HYA 17 
HYA HO4 HO4 H 0 1 N N N 20.069 -4.544 -37.680 4.344  0.071  -0.697 HO4 HYA 18 
HYA HO  HO  H 0 1 N N N 15.170 -3.959 -31.756 -4.123 0.197  -1.275 HO  HYA 19 
# 
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 
HYA C1 C2  SING N N 1  
HYA C1 N   DOUB N Z 2  
HYA C1 O1  SING N N 3  
HYA C2 C3  SING N N 4  
HYA C2 O2  SING N N 5  
HYA C2 H2  SING N N 6  
HYA C3 C4  SING N N 7  
HYA C3 O3  SING N N 8  
HYA C3 H3  SING N N 9  
HYA C4 O4  SING N N 10 
HYA C4 H41 SING N N 11 
HYA C4 H42 SING N N 12 
HYA N  O   SING N N 13 
HYA O1 HO1 SING N N 14 
HYA O2 HO2 SING N N 15 
HYA O3 HO3 SING N N 16 
HYA O4 HO4 SING N N 17 
HYA O  HO  SING N N 18 
# 
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 
HYA SMILES           ACDLabs              10.04 N(/O)=C(/O)C(O)C(O)CO                                                                   
HYA InChI            InChI                1.02b InChI=1/C4H9NO5/c6-1-2(7)3(8)4(9)5-10/h2-3,6-8,10H,1H2,(H,5,9)/t2-,3+/m1/s1/f/h9H/b5-4- 
HYA InChIKey         InChI                1.02b SJYJPXDRLWCEKB-SPJAIEHRDI                                                               
HYA SMILES_CANONICAL CACTVS               3.341 OC[C@@H](O)[C@H](O)\C(O)=N\O                                                            
HYA SMILES           CACTVS               3.341 OC[CH](O)[CH](O)C(O)=NO                                                                 
HYA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H]([C@@H](/C(=N/O)/O)O)O)O                                                         
HYA SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(C(=NO)O)O)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 
HYA "SYSTEMATIC NAME" ACDLabs              10.04 "(1Z,2S,3R)-N,2,3,4-tetrahydroxybutanimidic acid" 
HYA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-N,2,3,4-tetrahydroxybutanimidic acid"    
# 
