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 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 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 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" UIN InChI InChI 1.03 "InChI=1S/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 1.03 UXCLJNSXDNCIIT-HNNXBMFYSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UIN "Create component" 1999-07-08 RCSB UIN "Modify descriptor" 2011-06-04 RCSB #