data_UIN
# 
_chem_comp.id                                    UIN 
_chem_comp.name                                  5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOOCTA[B]PYRAN-2-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H24 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                    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                        312.403 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UIN 
_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        5UPJ 
_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 
UIN CA   CA   C 0 1 Y N N -0.313 18.028 20.755 -0.023 0.422  0.357  CA   UIN 1  
UIN CA2  CA2  C 0 1 Y N N -1.445 17.570 21.495 -1.292 -0.085 0.056  CA2  UIN 2  
UIN OA2  OA2  O 0 1 N N N -1.689 16.387 21.606 -2.200 0.033  0.863  OA2  UIN 3  
UIN OA3  OA3  O 0 1 Y N N -2.337 18.427 22.068 -1.521 -0.693 -1.121 OA3  UIN 4  
UIN CA4  CA4  C 0 1 Y N N -2.088 19.793 21.882 -0.548 -0.837 -2.030 CA4  UIN 5  
UIN CA5  CA5  C 0 1 Y N N -0.984 20.299 21.176 0.697  -0.375 -1.784 CA5  UIN 6  
UIN CA6  CA6  C 0 1 Y N N -0.094 19.391 20.605 0.992  0.275  -0.573 CA6  UIN 7  
UIN OA6  OA6  O 0 1 N N N 0.988  19.776 19.877 2.236  0.746  -0.323 OA6  UIN 8  
UIN CB1  CB1  C 0 1 Y N N 0.185  16.470 18.847 0.295  0.083  2.774  CB1  UIN 9  
UIN CB2  CB2  C 0 1 Y N N -0.175 17.316 17.760 1.518  -0.381 3.219  CB2  UIN 10 
UIN CB3  CB3  C 0 1 Y N N -0.707 16.756 16.596 1.573  -1.323 4.229  CB3  UIN 11 
UIN CB4  CB4  C 0 1 Y N N -0.877 15.368 16.489 0.405  -1.800 4.794  CB4  UIN 12 
UIN CB5  CB5  C 0 1 Y N N -0.525 14.523 17.556 -0.817 -1.334 4.349  CB5  UIN 13 
UIN CB6  CB6  C 0 1 Y N N 0.013  15.053 18.730 -0.872 -0.389 3.342  CB6  UIN 14 
UIN CG1  CG1  C 0 1 N N R 0.706  17.067 20.132 0.235  1.111  1.673  CG1  UIN 15 
UIN CG2  CG2  C 0 1 N N N 1.299  16.045 21.086 -0.894 2.101  1.961  CG2  UIN 16 
UIN CG3  CG3  C 0 1 N N N 2.375  16.595 22.014 -0.563 2.899  3.224  CG3  UIN 17 
UIN CD1  CD1  C 0 1 N N N -3.110 20.673 22.556 -0.811 -1.514 -3.350 CD1  UIN 18 
UIN CD2  CD2  C 0 1 N N N -4.207 21.245 21.689 -1.574 -0.551 -4.257 CD2  UIN 19 
UIN CD3  CD3  C 0 1 N N N -3.821 22.402 20.791 -0.735 0.743  -4.424 CD3  UIN 20 
UIN CD4  CD4  C 0 1 N N N -2.919 22.061 19.604 0.641  0.342  -4.983 CD4  UIN 21 
UIN CD5  CD5  C 0 1 N N N -1.433 22.377 19.791 1.703  0.455  -3.910 CD5  UIN 22 
UIN CD6  CD6  C 0 1 N N N -0.777 21.786 21.016 1.741  -0.595 -2.845 CD6  UIN 23 
UIN HO6  HO6  H 0 1 N N N 1.137  20.708 19.774 2.227  1.096  0.578  HO6  UIN 24 
UIN HB2  HB2  H 0 1 N N N -0.041 18.409 17.819 2.431  -0.008 2.778  HB2  UIN 25 
UIN HB3  HB3  H 0 1 N N N -0.994 17.412 15.757 2.529  -1.687 4.577  HB3  UIN 26 
UIN HB4  HB4  H 0 1 N N N -1.289 14.938 15.560 0.448  -2.537 5.583  HB4  UIN 27 
UIN HB5  HB5  H 0 1 N N N -0.672 13.433 17.471 -1.730 -1.707 4.791  HB5  UIN 28 
UIN HB6  HB6  H 0 1 N N N 0.295  14.367 19.546 -1.828 -0.025 2.995  HB6  UIN 29 
UIN HG1  HG1  H 0 1 N N N 1.588  17.696 19.870 1.183  1.646  1.623  HG1  UIN 30 
UIN HG21 1HG2 H 0 0 N N N 0.492  15.552 21.676 -1.826 1.556  2.109  HG21 UIN 31 
UIN HG22 2HG2 H 0 0 N N N 1.686  15.165 20.520 -1.002 2.784  1.118  HG22 UIN 32 
UIN HG31 1HG3 H 0 0 N N N 2.810  15.844 22.714 -1.368 3.605  3.429  HG31 UIN 33 
UIN HG32 2HG3 H 0 0 N N N 3.181  17.087 21.423 -0.455 2.217  4.067  HG32 UIN 34 
UIN HG33 3HG3 H 0 0 N N N 1.987  17.474 22.579 0.368  3.444  3.076  HG33 UIN 35 
UIN HD11 1HD1 H 0 0 N N N -3.563 20.124 23.414 0.135  -1.783 -3.817 HD11 UIN 36 
UIN HD12 2HD1 H 0 0 N N N -2.590 21.501 23.091 -1.407 -2.412 -3.187 HD12 UIN 37 
UIN HD21 1HD2 H 0 0 N N N -4.666 20.432 21.078 -1.731 -1.013 -5.231 HD21 UIN 38 
UIN HD22 2HD2 H 0 0 N N N -5.075 21.536 22.324 -2.536 -0.308 -3.805 HD22 UIN 39 
UIN HD31 1HD3 H 0 0 N N N -4.738 22.922 20.430 -1.233 1.419  -5.119 HD31 UIN 40 
UIN HD32 2HD3 H 0 0 N N N -3.355 23.212 21.398 -0.613 1.232  -3.457 HD32 UIN 41 
UIN HD41 1HD4 H 0 0 N N N -3.048 20.990 19.322 0.598  -0.686 -5.339 HD41 UIN 42 
UIN HD42 2HD4 H 0 0 N N N -3.300 22.556 18.680 0.897  0.999  -5.813 HD42 UIN 43 
UIN HD51 1HD5 H 0 0 N N N -0.865 22.079 18.878 2.675  0.462  -4.404 HD51 UIN 44 
UIN HD52 2HD5 H 0 0 N N N -1.276 23.480 19.774 1.578  1.420  -3.419 HD52 UIN 45 
UIN HD61 1HD6 H 0 0 N N N -1.107 22.326 21.933 2.726  -0.589 -2.378 HD61 UIN 46 
UIN HD62 2HD6 H 0 0 N N N 0.310  22.031 21.032 1.576  -1.569 -3.305 HD62 UIN 47 
# 
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 
UIN CA  CA2  SING Y N 1  
UIN CA  CA6  DOUB Y N 2  
UIN CA  CG1  SING N N 3  
UIN CA2 OA2  DOUB N N 4  
UIN CA2 OA3  SING Y N 5  
UIN OA3 CA4  SING Y N 6  
UIN CA4 CA5  DOUB Y N 7  
UIN CA4 CD1  SING N N 8  
UIN CA5 CA6  SING Y N 9  
UIN CA5 CD6  SING N N 10 
UIN CA6 OA6  SING N N 11 
UIN OA6 HO6  SING N N 12 
UIN CB1 CB2  DOUB Y N 13 
UIN CB1 CB6  SING Y N 14 
UIN CB1 CG1  SING N N 15 
UIN CB2 CB3  SING Y N 16 
UIN CB2 HB2  SING N N 17 
UIN CB3 CB4  DOUB Y N 18 
UIN CB3 HB3  SING N N 19 
UIN CB4 CB5  SING Y N 20 
UIN CB4 HB4  SING N N 21 
UIN CB5 CB6  DOUB Y N 22 
UIN CB5 HB5  SING N N 23 
UIN CB6 HB6  SING N N 24 
UIN CG1 CG2  SING N N 25 
UIN CG1 HG1  SING N N 26 
UIN CG2 CG3  SING N N 27 
UIN CG2 HG21 SING N N 28 
UIN CG2 HG22 SING N N 29 
UIN CG3 HG31 SING N N 30 
UIN CG3 HG32 SING N N 31 
UIN CG3 HG33 SING N N 32 
UIN CD1 CD2  SING N N 33 
UIN CD1 HD11 SING N N 34 
UIN CD1 HD12 SING N N 35 
UIN CD2 CD3  SING N N 36 
UIN CD2 HD21 SING N N 37 
UIN CD2 HD22 SING N N 38 
UIN CD3 CD4  SING N N 39 
UIN CD3 HD31 SING N N 40 
UIN CD3 HD32 SING N N 41 
UIN CD4 CD5  SING N N 42 
UIN CD4 HD41 SING N N 43 
UIN CD4 HD42 SING N N 44 
UIN CD5 CD6  SING N N 45 
UIN CD5 HD51 SING N N 46 
UIN CD5 HD52 SING N N 47 
UIN CD6 HD61 SING N N 48 
UIN CD6 HD62 SING N N 49 
# 
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 
UIN SMILES           ACDLabs              10.04 O=C1OC3=C(C(O)=C1C(c2ccccc2)CC)CCCCCC3                                                                                                  
UIN InChI            InChI                1.02b InChI=1/C20H24O3/c1-2-15(14-10-6-5-7-11-14)18-19(21)16-12-8-3-4-9-13-17(16)23-20(18)22/h5-7,10-11,15,21H,2-4,8-9,12-13H2,1H3/t15-/m0/s1 
UIN InChIKey         InChI                1.02b UXCLJNSXDNCIIT-HNNXBMFYBK                                                                                                               
UIN SMILES_CANONICAL CACTVS               3.341 CC[C@@H](c1ccccc1)C2=C(O)C3=C(CCCCCC3)OC2=O                                                                                             
UIN SMILES           CACTVS               3.341 CC[CH](c1ccccc1)C2=C(O)C3=C(CCCCCC3)OC2=O                                                                                               
UIN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@@H](c1ccccc1)C2=C(C3=C(CCCCCC3)OC2=O)O                                                                                             
UIN SMILES           "OpenEye OEToolkits" 1.5.0 CCC(c1ccccc1)C2=C(C3=C(CCCCCC3)OC2=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 
UIN "SYSTEMATIC NAME" ACDLabs              10.04 4-hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]pyran-2-one 
UIN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,8,9,10-hexahydrocycloocta[e]pyran-2-one     
# 
