data_EL3 # _chem_comp.id EL3 _chem_comp.name "(3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H24" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2,2,3,7R-tetramethyl-1R,8S-tricyclo-[6.2.1.0(4,8)]undec-3-en" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-22 _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 204.351 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EL3 _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 3EL3 _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 EL3 CAI CAI C 0 1 N N N -35.575 -4.982 -24.063 -0.189 -1.110 -1.227 CAI EL3 1 EL3 CAO CAO C 0 1 N N R -34.252 -4.712 -23.351 -0.992 -0.333 -0.167 CAO EL3 2 EL3 CAH CAH C 0 1 N N N -33.620 -3.699 -24.306 -0.902 -1.186 1.099 CAH EL3 3 EL3 CAG CAG C 0 1 N N N -34.792 -2.745 -24.557 0.455 -1.919 0.982 CAG EL3 4 EL3 CAM CAM C 0 1 N N S -36.053 -3.532 -24.174 1.058 -1.486 -0.377 CAM EL3 5 EL3 CAN CAN C 0 1 N N N -36.593 -3.051 -22.823 1.902 -0.232 -0.155 CAN EL3 6 EL3 CAC CAC C 0 1 N N N -36.856 -1.546 -22.880 2.790 -0.449 1.072 CAC EL3 7 EL3 CAD CAD C 0 1 N N N -37.888 -3.797 -22.477 2.797 -0.019 -1.377 CAD EL3 8 EL3 CAJ CAJ C 0 1 N N N -35.564 -3.288 -21.714 1.077 1.006 0.059 CAJ EL3 9 EL3 CAA CAA C 0 1 N N N -35.751 -2.619 -20.348 1.772 2.324 0.283 CAA EL3 10 EL3 CAK CAK C 0 1 N N N -34.482 -4.124 -21.966 -0.226 0.965 0.054 CAK EL3 11 EL3 CAE CAE C 0 1 N N N -33.383 -4.655 -21.034 -1.247 2.055 0.229 CAE EL3 12 EL3 CAF CAF C 0 1 N N N -32.446 -5.391 -22.004 -2.637 1.378 0.190 CAF EL3 13 EL3 CAL CAL C 0 1 N N S -33.399 -5.950 -23.049 -2.392 0.056 -0.590 CAL EL3 14 EL3 CAB CAB C 0 1 N N N -32.689 -6.497 -24.298 -3.401 -1.015 -0.171 CAB EL3 15 EL3 HAI HAI H 0 1 N N N -35.456 -5.481 -25.036 -0.726 -1.998 -1.561 HAI EL3 16 EL3 HAIA HAIA H 0 0 N N N -36.261 -5.676 -23.555 0.081 -0.472 -2.069 HAIA EL3 17 EL3 HAH HAH H 0 1 N N N -32.756 -3.187 -23.858 -0.917 -0.553 1.986 HAH EL3 18 EL3 HAHA HAHA H 0 0 N N N -33.206 -4.147 -25.221 -1.721 -1.905 1.131 HAHA EL3 19 EL3 HAG HAG H 0 1 N N N -34.696 -1.838 -23.942 1.114 -1.622 1.797 HAG EL3 20 EL3 HAGA HAGA H 0 0 N N N -34.825 -2.410 -25.604 0.301 -2.999 0.997 HAGA EL3 21 EL3 HAM HAM H 0 1 N N N -36.865 -3.407 -24.906 1.629 -2.291 -0.838 HAM EL3 22 EL3 HAC HAC H 0 1 N N N -36.919 -1.145 -21.858 3.299 -1.409 0.987 HAC EL3 23 EL3 HACA HACA H 0 0 N N N -36.034 -1.050 -23.418 3.529 0.350 1.132 HACA EL3 24 EL3 HACB HACB H 0 0 N N N -37.804 -1.359 -23.406 2.174 -0.442 1.972 HACB EL3 25 EL3 HAD HAD H 0 1 N N N -37.930 -3.976 -21.392 2.177 0.106 -2.264 HAD EL3 26 EL3 HADA HADA H 0 0 N N N -38.753 -3.190 -22.783 3.405 0.874 -1.230 HADA EL3 27 EL3 HADB HADB H 0 0 N N N -37.909 -4.760 -23.008 3.447 -0.884 -1.507 HADB EL3 28 EL3 HAA HAA H 0 1 N N N -35.796 -3.390 -19.565 1.938 2.815 -0.675 HAA EL3 29 EL3 HAAA HAAA H 0 0 N N N -34.904 -1.945 -20.151 1.151 2.959 0.915 HAAA EL3 30 EL3 HAAB HAAB H 0 0 N N N -36.687 -2.042 -20.348 2.730 2.151 0.773 HAAB EL3 31 EL3 HAE HAE H 0 1 N N N -32.866 -3.840 -20.506 -1.102 2.551 1.189 HAE EL3 32 EL3 HAEA HAEA H 0 0 N N N -33.769 -5.299 -20.230 -1.163 2.778 -0.581 HAEA EL3 33 EL3 HAF HAF H 0 1 N N N -31.708 -4.709 -22.452 -2.987 1.166 1.201 HAF EL3 34 EL3 HAFA HAFA H 0 0 N N N -31.844 -6.169 -21.512 -3.353 2.006 -0.339 HAFA EL3 35 EL3 HAL HAL H 0 1 N N N -33.968 -6.826 -22.704 -2.436 0.228 -1.665 HAL EL3 36 EL3 HAB HAB H 0 1 N N N -33.421 -6.628 -25.109 -3.380 -1.130 0.913 HAB EL3 37 EL3 HABA HABA H 0 0 N N N -31.911 -5.788 -24.617 -4.401 -0.716 -0.485 HABA EL3 38 EL3 HABB HABB H 0 0 N N N -32.227 -7.467 -24.062 -3.142 -1.964 -0.641 HABB EL3 39 # # 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 EL3 CAI CAO SING N N 1 EL3 CAI CAM SING N N 2 EL3 CAO CAH SING N N 3 EL3 CAO CAK SING N N 4 EL3 CAO CAL SING N N 5 EL3 CAH CAG SING N N 6 EL3 CAG CAM SING N N 7 EL3 CAM CAN SING N N 8 EL3 CAN CAC SING N N 9 EL3 CAN CAD SING N N 10 EL3 CAN CAJ SING N N 11 EL3 CAJ CAA SING N N 12 EL3 CAJ CAK DOUB N N 13 EL3 CAK CAE SING N N 14 EL3 CAE CAF SING N N 15 EL3 CAF CAL SING N N 16 EL3 CAL CAB SING N N 17 EL3 CAI HAI SING N N 18 EL3 CAI HAIA SING N N 19 EL3 CAH HAH SING N N 20 EL3 CAH HAHA SING N N 21 EL3 CAG HAG SING N N 22 EL3 CAG HAGA SING N N 23 EL3 CAM HAM SING N N 24 EL3 CAC HAC SING N N 25 EL3 CAC HACA SING N N 26 EL3 CAC HACB SING N N 27 EL3 CAD HAD SING N N 28 EL3 CAD HADA SING N N 29 EL3 CAD HADB SING N N 30 EL3 CAA HAA SING N N 31 EL3 CAA HAAA SING N N 32 EL3 CAA HAAB SING N N 33 EL3 CAE HAE SING N N 34 EL3 CAE HAEA SING N N 35 EL3 CAF HAF SING N N 36 EL3 CAF HAFA SING N N 37 EL3 CAL HAL SING N N 38 EL3 CAB HAB SING N N 39 EL3 CAB HABA SING N N 40 EL3 CAB HABB SING N N 41 # # 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 EL3 SMILES ACDLabs 10.04 "C3(=C1CCC(C12CCC(C2)C3(C)C)C)C" EL3 SMILES_CANONICAL CACTVS 3.341 "C[C@H]1CCC2=C(C)C(C)(C)[C@H]3CC[C@@]12C3" EL3 SMILES CACTVS 3.341 "C[CH]1CCC2=C(C)C(C)(C)[CH]3CC[C]12C3" EL3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1CCC2=C(C([C@H]3CC[C@@]12C3)(C)C)C" EL3 SMILES "OpenEye OEToolkits" 1.5.0 "CC1CCC2=C(C(C3CCC12C3)(C)C)C" EL3 InChI InChI 1.03 "InChI=1S/C15H24/c1-10-5-6-13-11(2)14(3,4)12-7-8-15(10,13)9-12/h10,12H,5-9H2,1-4H3/t10-,12-,15+/m0/s1" EL3 InChIKey InChI 1.03 CYLSPJUZBPWJGC-ITDIGPHOSA-N # _pdbx_chem_comp_identifier.comp_id EL3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 10.04 _pdbx_chem_comp_identifier.identifier "(3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulene" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EL3 "Create component" 2008-09-22 RCSB EL3 "Modify descriptor" 2011-06-04 RCSB EL3 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id EL3 _pdbx_chem_comp_synonyms.name "2,2,3,7R-tetramethyl-1R,8S-tricyclo-[6.2.1.0(4,8)]undec-3-en" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##