data_JZ7
# 
_chem_comp.id                                    JZ7 
_chem_comp.name                                  "(2S)-2-ethoxy-3,4-dihydro-2H-pyran" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H12 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-06-16 
_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                        128.169 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JZ7 
_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        3HTG 
_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 
JZ7 CAA  CAA  C 0 1 N N N 32.258 -12.106 5.053  3.723  0.011  0.133  CAA  JZ7 1  
JZ7 CAB  CAB  C 0 1 N N N 32.054 -8.073  1.640  -2.658 -0.411 -0.090 CAB  JZ7 2  
JZ7 CAC  CAC  C 0 1 N N N 32.433 -9.275  1.046  -1.743 -1.322 0.115  CAC  JZ7 3  
JZ7 CAD  CAD  C 0 1 N N N 33.525 -11.244 4.971  2.342  -0.330 -0.430 CAD  JZ7 4  
JZ7 CAE  CAE  C 0 1 N N N 31.996 -7.967  3.030  -2.327 1.049  -0.234 CAE  JZ7 5  
JZ7 CAF  CAF  C 0 1 N N N 33.108 -8.763  3.741  -0.921 1.310  0.318  CAF  JZ7 6  
JZ7 OAG  OAG  O 0 1 N N N 32.748 -10.343 1.836  -0.426 -1.040 0.224  OAG  JZ7 7  
JZ7 OAH  OAH  O 0 1 N N N 34.050 -11.155 3.626  1.353  0.477  0.213  OAH  JZ7 8  
JZ7 CAI  CAI  C 0 1 N N S 33.669 -9.953  2.888  0.020  0.236  -0.243 CAI  JZ7 9  
JZ7 HAA  HAA  H 0 1 N N N 31.903 -12.139 6.094  3.939  1.064  -0.047 HAA  JZ7 10 
JZ7 HAAA HAAA H 0 0 N N N 31.476 -11.671 4.413  3.736  -0.184 1.206  HAAA JZ7 11 
JZ7 HAAB HAAB H 0 0 N N N 32.486 -13.126 4.711  4.478  -0.604 -0.357 HAAB JZ7 12 
JZ7 HAB  HAB  H 0 1 N N N 31.805 -7.222  1.024  -3.691 -0.719 -0.163 HAB  JZ7 13 
JZ7 HAC  HAC  H 0 1 N N N 32.477 -9.361  -0.030 -2.056 -2.352 0.201  HAC  JZ7 14 
JZ7 HAD  HAD  H 0 1 N N N 33.279 -10.229 5.316  2.329  -0.134 -1.503 HAD  JZ7 15 
JZ7 HADA HADA H 0 0 N N N 34.294 -11.694 5.616  2.126  -1.383 -0.250 HADA JZ7 16 
JZ7 HAE  HAE  H 0 1 N N N 32.103 -6.906  3.301  -2.361 1.328  -1.287 HAE  JZ7 17 
JZ7 HAEA HAEA H 0 0 N N N 31.023 -8.356  3.366  -3.052 1.643  0.323  HAEA JZ7 18 
JZ7 HAF  HAF  H 0 1 N N N 33.938 -8.074  3.956  -0.581 2.297  0.006  HAF  JZ7 19 
JZ7 HAFA HAFA H 0 0 N N N 32.692 -9.175  4.672  -0.937 1.253  1.407  HAFA JZ7 20 
JZ7 HAI  HAI  H 0 1 N N N 34.598 -9.531  2.476  -0.005 0.257  -1.333 HAI  JZ7 21 
# 
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 
JZ7 CAA CAD  SING N N 1  
JZ7 CAB CAC  DOUB N N 2  
JZ7 CAB CAE  SING N N 3  
JZ7 CAC OAG  SING N N 4  
JZ7 CAD OAH  SING N N 5  
JZ7 CAE CAF  SING N N 6  
JZ7 CAF CAI  SING N N 7  
JZ7 OAG CAI  SING N N 8  
JZ7 OAH CAI  SING N N 9  
JZ7 CAA HAA  SING N N 10 
JZ7 CAA HAAA SING N N 11 
JZ7 CAA HAAB SING N N 12 
JZ7 CAB HAB  SING N N 13 
JZ7 CAC HAC  SING N N 14 
JZ7 CAD HAD  SING N N 15 
JZ7 CAD HADA SING N N 16 
JZ7 CAE HAE  SING N N 17 
JZ7 CAE HAEA SING N N 18 
JZ7 CAF HAF  SING N N 19 
JZ7 CAF HAFA SING N N 20 
JZ7 CAI HAI  SING N N 21 
# 
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 
JZ7 SMILES_CANONICAL CACTVS               3.352 "CCO[C@@H]1CCC=CO1"                                                 
JZ7 SMILES           CACTVS               3.352 "CCO[CH]1CCC=CO1"                                                   
JZ7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCO[C@@H]1CCC=CO1"                                                 
JZ7 SMILES           "OpenEye OEToolkits" 1.7.0 CCOC1CCC=CO1                                                        
JZ7 InChI            InChI                1.03  InChI=1S/C7H12O2/c1-2-8-7-5-3-4-6-9-7/h4,6-7H,2-3,5H2,1H3/t7-/m0/s1 
JZ7 InChIKey         InChI                1.03  VZJFPIXCMVSTID-ZETCQYMHSA-N                                         
# 
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 
JZ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-2-ethoxy-3,4-dihydro-2H-pyran" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JZ7 "Create component"  2009-06-16 RCSB 
JZ7 "Modify descriptor" 2011-06-04 RCSB 
#