data_PYE
# 
_chem_comp.id                                    PYE 
_chem_comp.name                                  TETRAHYDROPYRAN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H10 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-02-07 
_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                        86.132 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PYE 
_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        1KYA 
_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 
PYE C1  C1  C 0 1 N N N 31.950 14.714 114.447 -1.150 -0.261 0.725  C1  PYE 1  
PYE C2  C2  C 0 1 N N N 33.458 14.538 114.209 -1.245 0.234  -0.719 C2  PYE 2  
PYE C3  C3  C 0 1 N N N 33.803 14.779 112.734 -0.000 -0.224 -1.487 C3  PYE 3  
PYE C4  C4  C 0 1 N N N 32.912 13.926 111.823 1.245  0.234  -0.720 C4  PYE 4  
PYE C5  C5  C 0 1 N N N 31.428 14.115 112.184 1.151  -0.261 0.724  C5  PYE 5  
PYE O5  O5  O 0 1 N N N 31.206 13.837 113.588 0.000  0.298  1.353  O5  PYE 6  
PYE H11 1H1 H 0 1 N N N 31.678 14.574 115.519 -2.044 0.040  1.271  H11 PYE 7  
PYE H12 2H1 H 0 1 N N N 31.631 15.776 114.333 -1.073 -1.348 0.731  H12 PYE 8  
PYE H21 1H2 H 0 1 N N N 34.062 15.185 114.886 -1.299 1.322  -0.728 H21 PYE 9  
PYE H22 2H2 H 0 1 N N N 33.819 13.543 114.561 -2.137 -0.180 -1.189 H22 PYE 10 
PYE H31 1H3 H 0 1 N N N 33.750 15.860 112.468 -0.000 -1.311 -1.568 H31 PYE 11 
PYE H32 2H3 H 0 1 N N N 34.885 14.609 112.529 -0.000 0.219  -2.482 H32 PYE 12 
PYE H41 1H4 H 0 1 N N N 33.104 14.132 110.744 2.136  -0.180 -1.190 H41 PYE 13 
PYE H42 2H4 H 0 1 N N N 33.208 12.851 111.842 1.299  1.322  -0.729 H42 PYE 14 
PYE H51 1H5 H 0 1 N N N 31.058 15.127 111.899 2.045  0.040  1.270  H51 PYE 15 
PYE H52 2H5 H 0 1 N N N 30.762 13.504 111.530 1.074  -1.348 0.730  H52 PYE 16 
# 
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 
PYE C1 C2  SING N N 1  
PYE C1 O5  SING N N 2  
PYE C1 H11 SING N N 3  
PYE C1 H12 SING N N 4  
PYE C2 C3  SING N N 5  
PYE C2 H21 SING N N 6  
PYE C2 H22 SING N N 7  
PYE C3 C4  SING N N 8  
PYE C3 H31 SING N N 9  
PYE C3 H32 SING N N 10 
PYE C4 C5  SING N N 11 
PYE C4 H41 SING N N 12 
PYE C4 H42 SING N N 13 
PYE C5 O5  SING N N 14 
PYE C5 H51 SING N N 15 
PYE C5 H52 SING N N 16 
# 
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 
PYE SMILES           ACDLabs              10.04 O1CCCCC1                             
PYE InChI            InChI                1.02b InChI=1/C5H10O/c1-2-4-6-5-3-1/h1-5H2 
PYE InChIKey         InChI                1.02b DHXVGJBLRPWPCS-UHFFFAOYAV            
PYE SMILES_CANONICAL CACTVS               3.341 C1CCOCC1                             
PYE SMILES           CACTVS               3.341 C1CCOCC1                             
PYE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCOCC1                             
PYE SMILES           "OpenEye OEToolkits" 1.5.0 C1CCOCC1                             
# 
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 
PYE "SYSTEMATIC NAME" ACDLabs              10.04 tetrahydro-2H-pyran 
PYE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 oxane               
# 
