data_LSR # _chem_comp.id LSR _chem_comp.name "1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene" _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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-17 _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 204.351 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LSR _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 3CR6 _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 LSR CAF CAF C 0 1 N N N 3.680 -3.622 4.607 5.244 -0.145 0.533 CAF LSR 1 LSR CAE CAE C 0 1 N N N 4.815 -3.168 5.236 3.799 -0.498 0.771 CAE LSR 2 LSR CAD CAD C 0 1 N N N 5.988 -3.971 5.336 2.845 0.060 0.027 CAD LSR 3 LSR CAA CAA C 0 1 N N N 6.010 -5.346 4.754 3.211 1.046 -1.052 CAA LSR 4 LSR CAC CAC C 0 1 N N N 7.091 -3.328 5.961 1.440 -0.283 0.259 CAC LSR 5 LSR CAB CAB C 0 1 N N N 8.241 -4.031 6.311 0.474 0.282 -0.494 CAB LSR 6 LSR CAK CAK C 0 1 N N N 9.320 -3.690 7.134 -0.933 -0.044 -0.247 CAK LSR 7 LSR CAJ CAJ C 0 1 N N N 10.270 -4.630 7.331 -1.298 -1.309 -0.315 CAJ LSR 8 LSR CAI CAI C 0 1 N N N 10.278 -5.985 6.692 -0.244 -2.338 -0.633 CAI LSR 9 LSR CAN CAN C 0 1 N N N 11.505 -4.347 8.131 -2.705 -1.784 -0.092 CAN LSR 10 LSR CAO CAO C 0 1 N N N 10.989 -3.508 9.346 -3.519 -0.702 0.620 CAO LSR 11 LSR CAP CAP C 0 1 N N N 10.796 -2.169 8.617 -3.323 0.625 -0.124 CAP LSR 12 LSR CAL CAL C 0 1 N N N 9.500 -2.327 7.814 -1.874 1.080 0.075 CAL LSR 13 LSR CAH CAH C 0 1 N N N 9.437 -1.160 6.804 -1.668 1.513 1.528 CAH LSR 14 LSR CAM CAM C 0 1 N N N 8.394 -2.101 8.853 -1.585 2.264 -0.849 CAM LSR 15 LSR HAE HAE H 0 1 N N N 4.818 -2.177 5.665 3.536 -1.204 1.545 HAE LSR 16 LSR HAA HAA H 0 1 N N N 6.015 -5.280 3.656 3.376 0.513 -1.989 HAA LSR 17 LSR HAAA HAAA H 0 0 N N N 6.914 -5.873 5.094 2.400 1.763 -1.180 HAAA LSR 18 LSR HAAB HAAB H 0 0 N N N 5.117 -5.898 5.083 4.122 1.573 -0.769 HAAB LSR 19 LSR HAC HAC H 0 1 N N N 7.036 -2.270 6.169 1.177 -0.989 1.033 HAC LSR 20 LSR HAB HAB H 0 1 N N N 8.313 -5.014 5.869 0.738 0.975 -1.279 HAB LSR 21 LSR HAI HAI H 0 1 N N N 10.280 -5.875 5.598 0.256 -2.642 0.287 HAI LSR 22 LSR HAIA HAIA H 0 0 N N N 11.178 -6.533 7.007 -0.711 -3.206 -1.097 HAIA LSR 23 LSR HAIB HAIB H 0 0 N N N 9.382 -6.542 7.003 0.487 -1.908 -1.319 HAIB LSR 24 LSR HAN HAN H 0 1 N N N 11.987 -5.278 8.464 -3.167 -2.009 -1.054 HAN LSR 25 LSR HANA HANA H 0 0 N N N 12.270 -3.814 7.548 -2.690 -2.686 0.519 HANA LSR 26 LSR HAO HAO H 0 1 N N N 10.063 -3.903 9.789 -4.575 -0.973 0.612 HAO LSR 27 LSR HAOA HAOA H 0 0 N N N 11.650 -3.483 10.225 -3.172 -0.600 1.648 HAOA LSR 28 LSR HAP HAP H 0 1 N N N 10.713 -1.340 9.335 -3.523 0.482 -1.186 HAP LSR 29 LSR HAPA HAPA H 0 0 N N N 11.651 -1.931 7.968 -4.000 1.376 0.282 HAPA LSR 30 LSR HAH HAH H 0 1 N N N 9.422 -0.204 7.348 -0.640 1.848 1.666 HAH LSR 31 LSR HAHA HAHA H 0 0 N N N 10.320 -1.195 6.148 -2.351 2.329 1.764 HAHA LSR 32 LSR HAHB HAHB H 0 0 N N N 8.524 -1.250 6.196 -1.868 0.670 2.190 HAHB LSR 33 LSR HAM HAM H 0 1 N N N 8.839 -2.047 9.857 -1.627 1.934 -1.887 HAM LSR 34 LSR HAMA HAMA H 0 0 N N N 7.871 -1.159 8.633 -2.329 3.043 -0.686 HAMA LSR 35 LSR HAMB HAMB H 0 0 N N N 7.678 -2.936 8.814 -0.592 2.660 -0.634 HAMB LSR 36 LSR HAF HAF H 0 1 N N N 2.874 -3.743 5.346 5.519 -0.408 -0.489 HAF LSR 37 LSR HAFA HAFA H 0 0 N N N 3.369 -2.895 3.842 5.386 0.925 0.683 HAFA LSR 38 LSR H24 H24 H 0 1 N N N 3.888 -4.591 4.130 5.873 -0.696 1.232 H24 LSR 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 LSR CAF CAE SING N N 1 LSR CAE CAD DOUB N N 2 LSR CAE HAE SING N N 3 LSR CAD CAA SING N N 4 LSR CAD CAC SING N E 5 LSR CAA HAA SING N N 6 LSR CAA HAAA SING N N 7 LSR CAA HAAB SING N N 8 LSR CAC CAB DOUB N N 9 LSR CAC HAC SING N N 10 LSR CAB CAK SING N N 11 LSR CAB HAB SING N E 12 LSR CAK CAJ DOUB N N 13 LSR CAK CAL SING N N 14 LSR CAJ CAI SING N N 15 LSR CAJ CAN SING N N 16 LSR CAI HAI SING N N 17 LSR CAI HAIA SING N N 18 LSR CAI HAIB SING N N 19 LSR CAN CAO SING N N 20 LSR CAN HAN SING N N 21 LSR CAN HANA SING N N 22 LSR CAO CAP SING N N 23 LSR CAO HAO SING N N 24 LSR CAO HAOA SING N N 25 LSR CAP CAL SING N N 26 LSR CAP HAP SING N N 27 LSR CAP HAPA SING N N 28 LSR CAL CAH SING N N 29 LSR CAL CAM SING N N 30 LSR CAH HAH SING N N 31 LSR CAH HAHA SING N N 32 LSR CAH HAHB SING N N 33 LSR CAM HAM SING N N 34 LSR CAM HAMA SING N N 35 LSR CAM HAMB SING N N 36 LSR CAF HAF SING N N 37 LSR CAF HAFA SING N N 38 LSR CAF H24 SING N N 39 # 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 LSR SMILES ACDLabs 10.04 "C(/C1=C(CCCC1(C)C)C)=C\C(=C\C)C" LSR SMILES_CANONICAL CACTVS 3.341 "C\C=C(C)\C=C\C1=C(C)CCCC1(C)C" LSR SMILES CACTVS 3.341 "CC=C(C)C=CC1=C(C)CCCC1(C)C" LSR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C\C=C(/C)\C=C\C1=C(CCCC1(C)C)C" LSR SMILES "OpenEye OEToolkits" 1.5.0 "CC=C(C)C=CC1=C(CCCC1(C)C)C" LSR InChI InChI 1.03 "InChI=1S/C15H24/c1-6-12(2)9-10-14-13(3)8-7-11-15(14,4)5/h6,9-10H,7-8,11H2,1-5H3/b10-9+,12-6+" LSR InChIKey InChI 1.03 KUEVAPFABUUVHS-AYCKBHPDSA-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 LSR "SYSTEMATIC NAME" ACDLabs 10.04 "1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene" LSR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclohexene" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LSR "Create component" 2008-04-17 RCSB LSR "Modify descriptor" 2011-06-04 RCSB #