data_3OG # _chem_comp.id 3OG _chem_comp.name "(1S)-1-[(2R)-6-oxotetrahydro-2H-pyran-2-yl]undecyl acetate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H32 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(5R,6S)-6-acetoy-5-hexadecanolide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-24 _chem_comp.pdbx_modified_date 2020-06-17 _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 312.444 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3OG _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 3OGN _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 3OG OAA OAA O 0 1 N N N 2.095 29.330 12.334 3.290 -2.530 -1.148 OAA 3OG 1 3OG OAB OAB O 0 1 N N N 2.496 27.425 11.106 2.231 -1.706 0.608 OAB 3OG 2 3OG CAC CAC C 0 1 N N N 2.436 28.141 12.305 2.805 -2.720 -0.058 CAC 3OG 3 3OG CAD CAD C 0 1 N N N 2.818 27.394 13.566 2.843 -4.097 0.554 CAD 3OG 4 3OG CAE CAE C 0 1 N N N 0.628 24.797 8.304 5.993 0.362 0.249 CAE 3OG 5 3OG CAF CAF C 0 1 N N N 1.722 25.518 9.100 4.730 -0.433 -0.095 CAF 3OG 6 3OG CAG CAG C 0 1 N N R 1.300 27.046 9.145 3.496 0.359 0.347 CAG 3OG 7 3OG CAH CAH C 0 1 N N S 2.168 28.163 9.805 2.230 -0.407 -0.043 CAH 3OG 8 3OG CAI CAI C 0 1 N N N 3.535 28.384 9.222 0.998 0.384 0.400 CAI 3OG 9 3OG CAJ CAJ C 0 1 N N N 4.149 29.751 9.618 -0.266 -0.319 -0.098 CAJ 3OG 10 3OG CAK CAK C 0 1 N N N 3.440 30.912 8.931 -1.498 0.473 0.344 CAK 3OG 11 3OG CAL CAL C 0 1 N N N 4.446 32.126 8.820 -2.762 -0.230 -0.154 CAL 3OG 12 3OG CAM CAM C 0 1 N N N 3.774 33.366 8.466 -3.994 0.562 0.289 CAM 3OG 13 3OG CAN CAN C 0 1 N N N 4.757 34.432 8.039 -5.258 -0.141 -0.210 CAN 3OG 14 3OG CAO CAO C 0 1 N N N 5.597 35.030 9.066 -6.490 0.651 0.233 CAO 3OG 15 3OG CAP CAP C 0 1 N N N 6.262 36.262 8.486 -7.755 -0.052 -0.266 CAP 3OG 16 3OG CAQ CAQ C 0 1 N N N 7.267 36.770 9.476 -8.987 0.739 0.177 CAQ 3OG 17 3OG CAR CAR C 0 1 N N N 7.560 38.212 9.173 -10.251 0.036 -0.322 CAR 3OG 18 3OG CAS CAS C 0 1 N N N -0.589 24.776 9.269 5.950 1.709 -0.482 CAS 3OG 19 3OG CAT CAT C 0 1 N N N -0.949 26.256 9.727 4.631 2.381 -0.168 CAT 3OG 20 3OG OAU OAU O 0 1 N N N -0.017 27.289 9.698 3.500 1.658 -0.310 OAU 3OG 21 3OG OAV OAV O 0 1 N N N -2.047 26.488 10.252 4.591 3.531 0.200 OAV 3OG 22 3OG HAD HAD H 0 1 N N N 2.736 28.068 14.431 1.951 -4.650 0.261 HAD 3OG 23 3OG HADA HADA H 0 0 N N N 2.142 26.537 13.704 3.729 -4.626 0.204 HADA 3OG 24 3OG HADB HADB H 0 0 N N N 3.854 27.034 13.479 2.877 -4.011 1.640 HADB 3OG 25 3OG HAE HAE H 0 1 N N N 0.391 25.333 7.373 6.036 0.532 1.325 HAE 3OG 26 3OG HAEA HAEA H 0 0 N N N 0.939 23.778 8.030 6.874 -0.197 -0.068 HAEA 3OG 27 3OG HAF HAF H 0 1 N N N 1.795 25.107 10.118 4.688 -0.600 -1.171 HAF 3OG 28 3OG HAFA HAFA H 0 0 N N N 2.699 25.401 8.609 4.752 -1.392 0.422 HAFA 3OG 29 3OG HAG HAG H 0 1 N N N 1.422 27.158 8.058 3.521 0.497 1.428 HAG 3OG 30 3OG HAH HAH H 0 1 N N N 1.645 29.130 9.769 2.206 -0.543 -1.124 HAH 3OG 31 3OG HAI HAI H 0 1 N N N 4.200 27.588 9.588 0.976 0.443 1.488 HAI 3OG 32 3OG HAIA HAIA H 0 0 N N N 3.453 28.347 8.126 1.043 1.390 -0.017 HAIA 3OG 33 3OG HAJ HAJ H 0 1 N N N 4.057 29.877 10.707 -0.243 -0.377 -1.186 HAJ 3OG 34 3OG HAJA HAJA H 0 0 N N N 5.208 29.760 9.322 -0.311 -1.324 0.319 HAJA 3OG 35 3OG HAK HAK H 0 1 N N N 3.115 30.606 7.926 -1.520 0.532 1.433 HAK 3OG 36 3OG HAKA HAKA H 0 0 N N N 2.561 31.211 9.520 -1.453 1.479 -0.073 HAKA 3OG 37 3OG HAL HAL H 0 1 N N N 4.941 32.261 9.793 -2.740 -0.289 -1.242 HAL 3OG 38 3OG HALA HALA H 0 0 N N N 5.189 31.896 8.042 -2.807 -1.236 0.263 HALA 3OG 39 3OG HAM HAM H 0 1 N N N 3.083 33.168 7.633 -4.016 0.621 1.377 HAM 3OG 40 3OG HAMA HAMA H 0 0 N N N 3.218 33.729 9.343 -3.949 1.568 -0.129 HAMA 3OG 41 3OG HAN HAN H 0 1 N N N 5.433 33.966 7.307 -5.236 -0.200 -1.298 HAN 3OG 42 3OG HANA HANA H 0 0 N N N 4.168 35.248 7.595 -5.303 -1.147 0.207 HANA 3OG 43 3OG HAO HAO H 0 1 N N N 4.982 35.312 9.933 -6.513 0.710 1.321 HAO 3OG 44 3OG HAOA HAOA H 0 0 N N N 6.363 34.309 9.387 -6.445 1.656 -0.185 HAOA 3OG 45 3OG HAP HAP H 0 1 N N N 6.766 36.004 7.543 -7.732 -0.111 -1.354 HAP 3OG 46 3OG HAPA HAPA H 0 0 N N N 5.506 37.037 8.291 -7.800 -1.058 0.152 HAPA 3OG 47 3OG HAQ HAQ H 0 1 N N N 6.862 36.680 10.495 -9.009 0.798 1.265 HAQ 3OG 48 3OG HAQA HAQA H 0 0 N N N 8.192 36.180 9.401 -8.942 1.745 -0.241 HAQA 3OG 49 3OG HAR HAR H 0 1 N N N 8.297 38.596 9.894 -10.296 -0.969 0.096 HAR 3OG 50 3OG HARA HARA H 0 0 N N N 7.965 38.297 8.154 -11.129 0.600 -0.007 HARA 3OG 51 3OG HARB HARB H 0 0 N N N 6.632 38.798 9.249 -10.229 -0.023 -1.410 HARB 3OG 52 3OG HAS HAS H 0 1 N N N -1.454 24.335 8.752 6.772 2.339 -0.142 HAS 3OG 53 3OG HASA HASA H 0 0 N N N -0.340 24.173 10.154 6.031 1.547 -1.557 HASA 3OG 54 # # 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 3OG CAC OAA DOUB N N 1 3OG CAH OAB SING N N 2 3OG OAB CAC SING N N 3 3OG CAC CAD SING N N 4 3OG CAD HAD SING N N 5 3OG CAD HADA SING N N 6 3OG CAD HADB SING N N 7 3OG CAE CAF SING N N 8 3OG CAE CAS SING N N 9 3OG CAE HAE SING N N 10 3OG CAE HAEA SING N N 11 3OG CAF CAG SING N N 12 3OG CAF HAF SING N N 13 3OG CAF HAFA SING N N 14 3OG CAG OAU SING N N 15 3OG CAG CAH SING N N 16 3OG CAG HAG SING N N 17 3OG CAI CAH SING N N 18 3OG CAH HAH SING N N 19 3OG CAI CAJ SING N N 20 3OG CAI HAI SING N N 21 3OG CAI HAIA SING N N 22 3OG CAK CAJ SING N N 23 3OG CAJ HAJ SING N N 24 3OG CAJ HAJA SING N N 25 3OG CAL CAK SING N N 26 3OG CAK HAK SING N N 27 3OG CAK HAKA SING N N 28 3OG CAM CAL SING N N 29 3OG CAL HAL SING N N 30 3OG CAL HALA SING N N 31 3OG CAN CAM SING N N 32 3OG CAM HAM SING N N 33 3OG CAM HAMA SING N N 34 3OG CAN CAO SING N N 35 3OG CAN HAN SING N N 36 3OG CAN HANA SING N N 37 3OG CAP CAO SING N N 38 3OG CAO HAO SING N N 39 3OG CAO HAOA SING N N 40 3OG CAP CAQ SING N N 41 3OG CAP HAP SING N N 42 3OG CAP HAPA SING N N 43 3OG CAR CAQ SING N N 44 3OG CAQ HAQ SING N N 45 3OG CAQ HAQA SING N N 46 3OG CAR HAR SING N N 47 3OG CAR HARA SING N N 48 3OG CAR HARB SING N N 49 3OG CAS CAT SING N N 50 3OG CAS HAS SING N N 51 3OG CAS HASA SING N N 52 3OG OAU CAT SING N N 53 3OG CAT OAV DOUB N N 54 # # 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 3OG SMILES ACDLabs 12.01 "O=C1OC(C(OC(=O)C)CCCCCCCCCC)CCC1" 3OG SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCC[C@H](OC(C)=O)[C@H]1CCCC(=O)O1" 3OG SMILES CACTVS 3.370 "CCCCCCCCCC[CH](OC(C)=O)[CH]1CCCC(=O)O1" 3OG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCC[C@@H]([C@H]1CCCC(=O)O1)OC(=O)C" 3OG SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCCC(C1CCCC(=O)O1)OC(=O)C" 3OG InChI InChI 1.03 "InChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-12-16(21-15(2)19)17-13-11-14-18(20)22-17/h16-17H,3-14H2,1-2H3/t16-,17+/m0/s1" 3OG InChIKey InChI 1.03 SPOXUSGCKOQPRB-DLBZAZTESA-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 3OG "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-1-[(2R)-6-oxotetrahydro-2H-pyran-2-yl]undecyl acetate" 3OG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(1S)-1-[(2R)-6-oxooxan-2-yl]undecyl] ethanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3OG "Create component" 2010-08-24 RCSB 3OG "Modify descriptor" 2011-06-04 RCSB 3OG "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3OG _pdbx_chem_comp_synonyms.name "(5R,6S)-6-acetoy-5-hexadecanolide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##