data_E4H # _chem_comp.id E4H _chem_comp.name "(3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H28 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-29 _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 296.402 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E4H _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 ? _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 E4H CAD CAD C 0 1 N N N 44.585 50.972 16.431 -1.102 0.090 -2.152 CAD E4H 1 E4H CAR CAR C 0 1 N N S 43.701 51.671 15.385 -2.055 0.785 -1.187 CAR E4H 2 E4H CAL CAL C 0 1 N N N 44.279 53.048 15.001 -3.227 -0.101 -0.804 CAL E4H 3 E4H CAQ CAQ C 0 1 N N R 44.142 54.061 16.168 -2.891 -1.422 -0.144 CAQ E4H 4 E4H CAC CAC C 0 1 N N N 44.960 55.329 15.888 -2.696 -2.537 -1.169 CAC E4H 5 E4H CAN CAN C 0 1 N N N 42.669 54.428 16.455 -1.748 -1.355 0.818 CAN E4H 6 E4H OAF OAF O 0 1 N N N 42.301 54.656 17.603 -1.969 -1.085 1.989 OAF E4H 7 E4H CAI CAI C 0 1 N N N 41.744 54.510 15.418 -0.363 -1.601 0.411 CAI E4H 8 E4H CAJ CAJ C 0 1 N N N 40.397 54.834 15.598 0.611 -1.473 1.316 CAJ E4H 9 E4H CAP CAP C 0 1 N N R 39.445 54.860 14.387 2.057 -1.674 0.960 CAP E4H 10 E4H CAB CAB C 0 1 N N N 39.938 55.801 13.264 2.229 -2.851 0.003 CAB E4H 11 E4H CAU CAU C 0 1 N N R 39.255 53.381 13.919 2.609 -0.396 0.322 CAU E4H 12 E4H CAK CAK C 0 1 N N N 38.113 53.068 12.904 3.657 -0.763 -0.731 CAK E4H 13 E4H CAA CAA C 0 1 N N N 36.779 53.700 13.321 4.309 0.513 -1.267 CAA E4H 14 E4H OAM OAM O 0 1 N N N 40.518 52.881 13.349 1.531 0.345 -0.303 OAM E4H 15 E4H CAO CAO C 0 1 N N N 41.061 51.730 13.851 1.124 1.524 0.186 CAO E4H 16 E4H OAG OAG O 0 1 N N N 40.553 51.142 14.807 1.730 2.059 1.082 OAG E4H 17 E4H CAS CAS C 0 1 N N R 42.344 51.209 13.169 -0.120 2.185 -0.363 CAS E4H 18 E4H CAE CAE C 0 1 N N N 41.956 50.092 12.194 -0.255 3.578 0.265 CAE E4H 19 E4H CAT CAT C 0 1 N N S 43.452 50.747 14.159 -1.336 1.342 0.031 CAT E4H 20 E4H OAH OAH O 0 1 N N N 44.680 50.577 13.429 -2.241 2.172 0.772 OAH E4H 21 E4H HAD1 1HAD H 0 0 N N N 45.588 50.805 16.011 -0.518 -0.655 -1.612 HAD1 E4H 22 E4H HAD2 2HAD H 0 0 N N N 44.663 51.605 17.327 -1.674 -0.398 -2.940 HAD2 E4H 23 E4H HAD3 3HAD H 0 0 N N N 44.136 50.005 16.703 -0.431 0.828 -2.593 HAD3 E4H 24 E4H HAR HAR H 0 1 N N N 42.714 51.866 15.831 -2.475 1.659 -1.736 HAR E4H 25 E4H HAL1 1HAL H 0 0 N N N 45.345 52.931 14.755 -3.887 0.472 -0.128 HAL1 E4H 26 E4H HAL2 2HAL H 0 0 N N N 43.717 53.433 14.137 -3.826 -0.295 -1.710 HAL2 E4H 27 E4H HAQ HAQ H 0 1 N N N 44.541 53.568 17.067 -3.787 -1.712 0.458 HAQ E4H 28 E4H HAC1 1HAC H 0 0 N N N 45.156 55.856 16.834 -1.880 -2.274 -1.842 HAC1 E4H 29 E4H HAC2 2HAC H 0 0 N N N 45.915 55.053 15.418 -2.457 -3.467 -0.654 HAC2 E4H 30 E4H HAC3 3HAC H 0 0 N N N 44.395 55.987 15.212 -3.614 -2.666 -1.744 HAC3 E4H 31 E4H HAI HAI H 0 1 N N N 42.088 54.311 14.414 -0.131 -1.885 -0.600 HAI E4H 32 E4H HAJ HAJ H 0 1 N N N 40.024 55.066 16.585 0.349 -1.212 2.337 HAJ E4H 33 E4H HAP HAP H 0 1 N N N 38.471 55.283 14.674 2.624 -1.877 1.878 HAP E4H 34 E4H HAB1 1HAB H 0 0 N N N 40.055 56.819 13.663 1.667 -2.661 -0.911 HAB1 E4H 35 E4H HAB2 2HAB H 0 0 N N N 40.906 55.443 12.884 3.285 -2.973 -0.237 HAB2 E4H 36 E4H HAB3 3HAB H 0 0 N N N 39.203 55.811 12.445 1.856 -3.760 0.476 HAB3 E4H 37 E4H HAU HAU H 0 1 N N N 38.946 52.872 14.844 3.077 0.215 1.095 HAU E4H 38 E4H HAK1 1HAK H 0 0 N N N 37.982 51.977 12.849 3.177 -1.298 -1.551 HAK1 E4H 39 E4H HAK2 2HAK H 0 0 N N N 38.399 53.491 11.930 4.419 -1.398 -0.279 HAK2 E4H 40 E4H HAA1 1HAA H 0 0 N N N 36.769 53.851 14.411 5.056 0.252 -2.017 HAA1 E4H 41 E4H HAA2 2HAA H 0 0 N N N 36.659 54.669 12.815 3.548 1.148 -1.719 HAA2 E4H 42 E4H HAA3 3HAA H 0 0 N N N 35.952 53.032 13.036 4.789 1.048 -0.447 HAA3 E4H 43 E4H HAS HAS H 0 1 N N N 42.800 52.051 12.628 -0.042 2.292 -1.437 HAS E4H 44 E4H HAE1 1HAE H 0 0 N N N 41.863 50.506 11.179 0.622 4.175 0.015 HAE1 E4H 45 E4H HAE2 2HAE H 0 0 N N N 42.732 49.313 12.202 -1.149 4.066 -0.123 HAE2 E4H 46 E4H HAE3 3HAE H 0 0 N N N 40.994 49.655 12.501 -0.334 3.483 1.348 HAE3 E4H 47 E4H HAT HAT H 0 1 N N N 43.084 49.805 14.592 -0.995 0.542 0.683 HAT E4H 48 E4H HOAH HOAH H 0 0 N N N 44.493 50.540 12.498 -1.762 2.482 1.552 HOAH E4H 49 # 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 E4H CAD CAR SING N N 1 E4H CAD HAD1 SING N N 2 E4H CAD HAD2 SING N N 3 E4H CAD HAD3 SING N N 4 E4H CAR CAL SING N N 5 E4H CAR CAT SING N N 6 E4H CAR HAR SING N N 7 E4H CAL CAQ SING N N 8 E4H CAL HAL1 SING N N 9 E4H CAL HAL2 SING N N 10 E4H CAQ CAC SING N N 11 E4H CAQ CAN SING N N 12 E4H CAQ HAQ SING N N 13 E4H CAC HAC1 SING N N 14 E4H CAC HAC2 SING N N 15 E4H CAC HAC3 SING N N 16 E4H CAN OAF DOUB N N 17 E4H CAN CAI SING N N 18 E4H CAI CAJ DOUB N E 19 E4H CAI HAI SING N N 20 E4H CAJ CAP SING N N 21 E4H CAJ HAJ SING N N 22 E4H CAP CAB SING N N 23 E4H CAP CAU SING N N 24 E4H CAP HAP SING N N 25 E4H CAB HAB1 SING N N 26 E4H CAB HAB2 SING N N 27 E4H CAB HAB3 SING N N 28 E4H CAU CAK SING N N 29 E4H CAU OAM SING N N 30 E4H CAU HAU SING N N 31 E4H CAK CAA SING N N 32 E4H CAK HAK1 SING N N 33 E4H CAK HAK2 SING N N 34 E4H CAA HAA1 SING N N 35 E4H CAA HAA2 SING N N 36 E4H CAA HAA3 SING N N 37 E4H OAM CAO SING N N 38 E4H CAO OAG DOUB N N 39 E4H CAO CAS SING N N 40 E4H CAS CAE SING N N 41 E4H CAS CAT SING N N 42 E4H CAS HAS SING N N 43 E4H CAE HAE1 SING N N 44 E4H CAE HAE2 SING N N 45 E4H CAE HAE3 SING N N 46 E4H CAT OAH SING N N 47 E4H CAT HAT SING N N 48 E4H OAH HOAH 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 E4H SMILES ACDLabs 10.04 "O=C1OC(C(C=CC(=O)C(CC(C)C(O)C1C)C)C)CC" E4H SMILES_CANONICAL CACTVS 3.341 "CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C" E4H SMILES CACTVS 3.341 "CC[CH]1OC(=O)[CH](C)[CH](O)[CH](C)C[CH](C)C(=O)C=C[CH]1C" E4H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@@H]1[C@@H](\C=C\C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O)C)C)C" E4H SMILES "OpenEye OEToolkits" 1.5.0 "CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)O)C)C)C" E4H InChI InChI 1.03 "InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1" E4H InChIKey InChI 1.03 NZUJVBSYQXETNF-PQWITYJESA-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 E4H "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyloxacyclododec-9-ene-2,8-dione" E4H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E4H "Create component" 2006-06-29 RCSB E4H "Modify descriptor" 2011-06-04 RCSB #