data_7AB # _chem_comp.id 7AB _chem_comp.name "(2E)-{(4E)-4-[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene}acetaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H28 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-16 _chem_comp.pdbx_modified_date 2016-09-27 _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 296.446 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7AB _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 5TE5 _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 7AB C C1 C 0 1 N N N -9.206 32.880 6.490 -1.987 -0.519 -0.191 C 7AB 1 7AB C1 C2 C 0 1 N N N -4.693 36.668 3.626 3.990 0.177 0.975 C1 7AB 2 7AB C2 C3 C 0 1 N N N -4.972 38.174 3.480 4.790 -1.112 1.177 C2 7AB 3 7AB C3 C4 C 0 1 N N N -6.096 38.551 2.527 5.321 -1.575 -0.185 C3 7AB 4 7AB C4 C5 C 0 1 N N N -7.238 37.551 2.520 4.136 -2.023 -1.042 C4 7AB 5 7AB C5 C6 C 0 1 N N N -7.103 36.357 3.443 3.064 -0.972 -1.032 C5 7AB 6 7AB C6 C7 C 0 1 N N N -5.979 36.002 4.116 2.997 -0.001 -0.137 C6 7AB 7 7AB C7 C8 C 0 1 N N N -5.810 34.873 5.081 1.928 0.925 -0.233 C7 7AB 8 7AB C8 C9 C 0 1 N N N -6.800 34.179 5.641 0.643 0.482 -0.223 C8 7AB 9 7AB C9 C10 C 0 1 N N N -6.715 33.103 6.665 -0.416 1.395 -0.362 C9 7AB 10 7AB C10 C11 C 0 1 N N N -7.856 32.493 7.067 -1.707 0.951 -0.352 C10 7AB 11 7AB C11 C12 C 0 1 N N N -7.831 31.426 8.082 -2.755 1.865 -0.491 C11 7AB 12 7AB C12 C13 C 0 1 N N N -8.897 30.790 8.521 -4.061 1.454 -0.370 C12 7AB 13 7AB C13 C14 C 0 1 N N N -10.239 31.068 8.051 -4.363 0.175 0.098 C13 7AB 14 7AB C14 C15 C 0 1 N N N -11.271 30.364 8.547 -5.672 -0.259 0.102 C14 7AB 15 7AB C15 C16 C 0 1 N N N -12.647 30.639 8.100 -5.983 -1.540 0.569 C15 7AB 16 7AB C16 C17 C 0 1 N N N -3.561 36.612 4.664 4.947 1.318 0.624 C16 7AB 17 7AB C17 C18 C 0 1 N N N -4.251 36.007 2.319 3.247 0.517 2.268 C17 7AB 18 7AB C18 C19 C 0 1 N N N -8.296 35.451 3.334 2.005 -1.026 -2.103 C18 7AB 19 7AB C19 C20 C 0 1 N N N -5.397 32.688 7.279 -0.127 2.866 -0.522 C19 7AB 20 7AB C20 C21 C 0 1 N N N -10.434 32.141 7.013 -3.275 -0.737 0.598 C20 7AB 21 7AB H1 H1 H 0 1 N N N -9.160 32.714 5.404 -2.088 -0.976 -1.176 H1 7AB 22 7AB H2 H2 H 0 1 N N N -4.050 38.655 3.121 5.625 -0.922 1.851 H2 7AB 23 7AB H3 H3 H 0 1 N N N -5.227 38.568 4.475 4.144 -1.881 1.602 H3 7AB 24 7AB H4 H4 H 0 1 N N N -5.684 38.617 1.509 5.837 -0.750 -0.676 H4 7AB 25 7AB H5 H5 H 0 1 N N N -6.493 39.532 2.826 6.011 -2.407 -0.045 H5 7AB 26 7AB H6 H6 H 0 1 N N N -8.154 38.090 2.804 4.472 -2.186 -2.066 H6 7AB 27 7AB H8 H8 H 0 1 N N N -4.800 34.597 5.347 2.134 1.982 -0.314 H8 7AB 28 7AB H9 H9 H 0 1 N N N -7.796 34.431 5.307 0.436 -0.572 -0.108 H9 7AB 29 7AB H11 H11 H 0 1 N N N -6.873 31.146 8.494 -2.537 2.902 -0.695 H11 7AB 30 7AB H12 H12 H 0 1 N N N -8.764 30.022 9.269 -4.861 2.128 -0.638 H12 7AB 31 7AB H13 H13 H 0 1 N N N -11.090 29.591 9.279 -6.457 0.391 -0.256 H13 7AB 32 7AB H15 H15 H 0 1 N N N -12.942 31.480 7.490 -5.197 -2.189 0.927 H15 7AB 33 7AB O1 O1 O 0 1 N N N -13.313 29.886 8.466 -7.137 -1.922 0.572 O1 7AB 34 7AB H18 H18 H 0 1 N N N -3.894 37.091 5.597 4.380 2.239 0.491 H18 7AB 35 7AB H19 H19 H 0 1 N N N -3.299 35.563 4.864 5.668 1.448 1.431 H19 7AB 36 7AB H20 H20 H 0 1 N N N -2.680 37.142 4.274 5.473 1.079 -0.300 H20 7AB 37 7AB H21 H21 H 0 1 N N N -4.069 34.936 2.492 2.494 -0.246 2.467 H21 7AB 38 7AB H22 H22 H 0 1 N N N -5.040 36.127 1.562 3.955 0.553 3.096 H22 7AB 39 7AB H23 H23 H 0 1 N N N -3.326 36.483 1.962 2.761 1.488 2.164 H23 7AB 40 7AB H24 H24 H 0 1 N N N -8.170 34.595 4.014 2.245 -1.818 -2.812 H24 7AB 41 7AB H25 H25 H 0 1 N N N -9.205 36.007 3.609 1.036 -1.230 -1.645 H25 7AB 42 7AB H26 H26 H 0 1 N N N -8.387 35.088 2.300 1.966 -0.070 -2.624 H26 7AB 43 7AB H27 H27 H 0 1 N N N -5.569 31.881 8.007 -0.025 3.103 -1.581 H27 7AB 44 7AB H28 H28 H 0 1 N N N -4.721 32.331 6.488 -0.947 3.445 -0.097 H28 7AB 45 7AB H29 H29 H 0 1 N N N -4.942 33.550 7.788 0.799 3.112 -0.003 H29 7AB 46 7AB H30 H30 H 0 1 N N N -11.106 32.895 7.448 -3.594 -1.773 0.485 H30 7AB 47 7AB H16 H16 H 0 1 N N N -9.356 33.951 6.691 -1.158 -0.988 0.338 H16 7AB 48 7AB H17 H17 H 0 1 N N N -7.340 37.169 1.494 3.733 -2.954 -0.644 H17 7AB 49 7AB H7 H7 H 0 1 N N N -10.923 31.670 6.147 -3.089 -0.531 1.652 H7 7AB 50 # 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 7AB C17 C1 SING N N 1 7AB C4 C3 SING N N 2 7AB C4 C5 SING N N 3 7AB C3 C2 SING N N 4 7AB C18 C5 SING N N 5 7AB C5 C6 DOUB N N 6 7AB C2 C1 SING N N 7 7AB C1 C6 SING N N 8 7AB C1 C16 SING N N 9 7AB C6 C7 SING N N 10 7AB C7 C8 DOUB N E 11 7AB C8 C9 SING N N 12 7AB C C20 SING N N 13 7AB C C10 SING N N 14 7AB C9 C10 DOUB N E 15 7AB C9 C19 SING N N 16 7AB C20 C13 SING N N 17 7AB C10 C11 SING N N 18 7AB C13 C12 SING N N 19 7AB C13 C14 DOUB N E 20 7AB C11 C12 DOUB N N 21 7AB C15 C14 SING N N 22 7AB C H1 SING N N 23 7AB C2 H2 SING N N 24 7AB C2 H3 SING N N 25 7AB C3 H4 SING N N 26 7AB C3 H5 SING N N 27 7AB C4 H6 SING N N 28 7AB C7 H8 SING N N 29 7AB C8 H9 SING N N 30 7AB C11 H11 SING N N 31 7AB C12 H12 SING N N 32 7AB C14 H13 SING N N 33 7AB C15 H15 SING N N 34 7AB C15 O1 DOUB N N 35 7AB C16 H18 SING N N 36 7AB C16 H19 SING N N 37 7AB C16 H20 SING N N 38 7AB C17 H21 SING N N 39 7AB C17 H22 SING N N 40 7AB C17 H23 SING N N 41 7AB C18 H24 SING N N 42 7AB C18 H25 SING N N 43 7AB C18 H26 SING N N 44 7AB C19 H27 SING N N 45 7AB C19 H28 SING N N 46 7AB C19 H29 SING N N 47 7AB C20 H30 SING N N 48 7AB C H16 SING N N 49 7AB C4 H17 SING N N 50 7AB C20 H7 SING N N 51 # 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 7AB SMILES ACDLabs 12.01 "C\1CC(C=CC/1=C(\C=C\C=2C(C)(CCCC=2C)C)C)=[C@H]C=O" 7AB InChI InChI 1.03 "InChI=1S/C21H28O/c1-16(19-10-8-18(9-11-19)13-15-22)7-12-20-17(2)6-5-14-21(20,3)4/h7-8,10,12-13,15H,5-6,9,11,14H2,1-4H3/b12-7+,18-13-,19-16-" 7AB InChIKey InChI 1.03 QLEXUFWJSPRFOP-LCYNHIKNSA-N 7AB SMILES_CANONICAL CACTVS 3.385 "CC1=C(\C=C\C(C)=C2/CCC(=C\C=O)/C=C2)C(C)(C)CCC1" 7AB SMILES CACTVS 3.385 "CC1=C(C=CC(C)=C2CCC(=CC=O)C=C2)C(C)(C)CCC1" 7AB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=C(C(CCC1)(C)C)/C=C/C(=C/2\CC/C(=C\C=O)/C=C2)/C" 7AB SMILES "OpenEye OEToolkits" 2.0.6 "CC1=C(C(CCC1)(C)C)C=CC(=C2CCC(=CC=O)C=C2)C" # 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 7AB "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-{(4E)-4-[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene}acetaldehyde" 7AB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{E})-2-[(4~{E})-4-[(~{E})-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene]ethanal" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7AB "Create component" 2007-02-16 RCSB 7AB "Modify aromatic_flag" 2011-06-04 RCSB 7AB "Modify descriptor" 2011-06-04 RCSB 7AB "Modify formula" 2016-09-27 RCSB #