data_EPO
# 
_chem_comp.id                                    EPO 
_chem_comp.name                                  (2R,3R)-oxirane-2,3-dicarbaldehyde 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H4 O3" 
_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                    2009-02-18 
_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                        100.073 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EPO 
_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        1CSB 
_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 
EPO O1  O1  O 0 1 N N N 15.843 14.666 64.315 -2.852 0.211  -0.047 O1  EPO 1  
EPO C1  C1  C 0 1 N N N 15.532 15.074 63.180 -1.944 -0.586 -0.063 C1  EPO 2  
EPO C2  C2  C 0 1 N N R 16.210 16.266 62.515 -0.595 -0.202 0.488  C2  EPO 3  
EPO O2  O2  O 0 1 N N N 16.839 17.491 62.745 -0.004 1.010  0.016  O2  EPO 4  
EPO C3  C3  C 0 1 N N R 15.299 17.491 62.745 0.592  -0.191 -0.478 C3  EPO 5  
EPO C4  C4  C 0 1 N N N 16.009 18.802 62.462 1.943  -0.580 0.064  C4  EPO 6  
EPO O3  O3  O 0 1 N N N 15.728 19.793 63.121 2.859  0.205  0.021  O3  EPO 7  
EPO H11 H11 H 0 1 N N N 14.748 14.561 62.644 -2.102 -1.575 -0.467 H11 EPO 8  
EPO H2  H2  H 0 1 N N N 16.704 15.515 61.881 -0.406 -0.491 1.521  H2  EPO 9  
EPO HO2 HO2 H 0 1 N N N 14.214 17.454 62.922 0.403  -0.461 -1.517 HO2 EPO 10 
EPO H31 H31 H 0 1 N N N 16.757 18.859 61.685 2.091  -1.560 0.492  H31 EPO 11 
# 
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 
EPO O1 C1  DOUB N N 1  
EPO C1 C2  SING N N 2  
EPO C1 H11 SING N N 3  
EPO C2 O2  SING N N 4  
EPO C2 C3  SING N N 5  
EPO C2 H2  SING N N 6  
EPO C3 C4  SING N N 7  
EPO C3 HO2 SING N N 8  
EPO C4 O3  DOUB N N 9  
EPO C4 H31 SING N N 10 
EPO C3 O2  SING N N 11 
# 
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 
EPO InChI            InChI                1.02b InChI=1/C4H4O3/c5-1-3-4(2-6)7-3/h1-4H/t3-,4-/m0/s1 
EPO InChIKey         InChI                1.02b IRJHVNZVWOCVLV-IMJSIDKUBY                          
EPO SMILES_CANONICAL CACTVS               3.352 O=C[C@@H]1O[C@H]1C=O                               
EPO SMILES           CACTVS               3.352 O=C[CH]1O[CH]1C=O                                  
EPO SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 C(=O)[C@H]1[C@H](O1)C=O                            
EPO SMILES           "OpenEye OEToolkits" 1.6.1 C(=O)C1C(O1)C=O                                    
# 
_pdbx_chem_comp_identifier.comp_id           EPO 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.6.1 
_pdbx_chem_comp_identifier.identifier        (2S,3R)-oxirane-2,3-dicarbaldehyde 
# 
