data_2W0 # _chem_comp.id 2W0 _chem_comp.name "(2E,4E,6Z,8E)-3,7-dimethyl-8-(5-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-28 _chem_comp.pdbx_modified_date 2014-06-13 _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 308.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2W0 _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 4PP5 _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 2W0 "C5'" "C5'" C 0 1 N N N 68.100 46.625 34.372 5.290 -2.381 -1.156 "C5'" 2W0 1 2W0 C4 C4 C 0 1 Y N N 66.913 47.336 33.718 4.372 -1.760 -0.135 C4 2W0 2 2W0 C3 C3 C 0 1 Y N N 66.052 48.066 34.531 4.318 -2.277 1.147 C3 2W0 3 2W0 C2 C2 C 0 1 Y N N 64.958 48.715 33.971 3.479 -1.718 2.095 C2 2W0 4 2W0 C1 C1 C 0 1 Y N N 64.733 48.622 32.602 2.688 -0.639 1.765 C1 2W0 5 2W0 C6 C6 C 0 1 Y N N 65.596 47.887 31.793 2.737 -0.113 0.469 C6 2W0 6 2W0 C5 C5 C 0 1 Y N N 66.702 47.239 32.343 3.592 -0.673 -0.483 C5 2W0 7 2W0 C18 C18 C 0 1 N N N 67.682 46.458 31.463 3.681 -0.125 -1.881 C18 2W0 8 2W0 "C1'" "C1'" C 0 1 N N N 66.970 45.796 30.281 2.418 0.646 -2.255 "C1'" 2W0 9 2W0 "C2'" "C2'" C 0 1 N N N 66.124 46.813 29.511 2.154 1.731 -1.203 "C2'" 2W0 10 2W0 C7 C7 C 0 1 N N N 65.336 47.752 30.431 1.888 1.038 0.115 C7 2W0 11 2W0 C8 C8 C 0 1 N N N 64.315 48.514 29.869 0.892 1.451 0.936 C8 2W0 12 2W0 C9 C9 C 0 1 N N N 63.969 48.454 28.522 0.177 2.628 0.640 C9 2W0 13 2W0 C19 C19 C 0 1 N N N 65.002 48.828 27.458 0.878 3.962 0.669 C19 2W0 14 2W0 C10 C10 C 0 1 N N N 62.683 48.111 28.116 -1.147 2.561 0.326 C10 2W0 15 2W0 C11 C11 C 0 1 N N N 61.656 47.814 29.006 -1.800 1.318 0.299 C11 2W0 16 2W0 C12 C12 C 0 1 N N N 60.489 47.220 28.539 -3.126 1.251 -0.015 C12 2W0 17 2W0 C13 C13 C 0 1 N N N 59.435 46.913 29.394 -3.779 0.009 -0.043 C13 2W0 18 2W0 C20 C20 C 0 1 N N N 59.706 46.196 30.719 -3.014 -1.251 0.274 C20 2W0 19 2W0 C14 C14 C 0 1 N N N 58.145 47.265 29.006 -5.104 -0.059 -0.356 C14 2W0 20 2W0 C15 C15 C 0 1 N N N 57.005 47.024 29.767 -5.798 -1.279 -0.225 C15 2W0 21 2W0 O2 O2 O 0 1 N N N 56.031 47.788 29.598 -5.233 -2.254 0.235 O2 2W0 22 2W0 O1 O1 O 0 1 N N N 57.008 46.066 30.570 -7.090 -1.365 -0.609 O1 2W0 23 2W0 H1 H1 H 0 1 N N N 68.970 47.298 34.384 4.759 -3.169 -1.690 H1 2W0 24 2W0 H2 H2 H 0 1 N N N 67.838 46.347 35.403 5.617 -1.618 -1.862 H2 2W0 25 2W0 H3 H3 H 0 1 N N N 68.346 45.719 33.799 6.159 -2.806 -0.652 H3 2W0 26 2W0 H4 H4 H 0 1 N N N 66.233 48.128 35.594 4.936 -3.124 1.409 H4 2W0 27 2W0 H5 H5 H 0 1 N N N 64.287 49.287 34.595 3.444 -2.128 3.094 H5 2W0 28 2W0 H6 H6 H 0 1 N N N 63.883 49.123 32.163 2.032 -0.201 2.503 H6 2W0 29 2W0 H7 H7 H 0 1 N N N 68.165 45.679 32.071 4.540 0.543 -1.949 H7 2W0 30 2W0 H8 H8 H 0 1 N N N 68.446 47.150 31.078 3.814 -0.951 -2.580 H8 2W0 31 2W0 H9 H9 H 0 1 N N N 66.316 44.996 30.657 2.551 1.110 -3.232 H9 2W0 32 2W0 H10 H10 H 0 1 N N N 67.722 45.367 29.603 1.571 -0.040 -2.291 H10 2W0 33 2W0 H11 H11 H 0 1 N N N 66.791 47.418 28.880 3.029 2.373 -1.106 H11 2W0 34 2W0 H12 H12 H 0 1 N N N 65.412 46.267 28.874 1.287 2.326 -1.494 H12 2W0 35 2W0 H13 H13 H 0 1 N N N 63.764 49.185 30.511 0.646 0.877 1.817 H13 2W0 36 2W0 H14 H14 H 0 1 N N N 65.959 49.070 27.944 1.196 4.228 -0.339 H14 2W0 37 2W0 H15 H15 H 0 1 N N N 65.144 47.981 26.771 0.195 4.723 1.048 H15 2W0 38 2W0 H16 H16 H 0 1 N N N 64.646 49.702 26.893 1.750 3.901 1.321 H16 2W0 39 2W0 H17 H17 H 0 1 N N N 62.472 48.074 27.058 -1.695 3.464 0.099 H17 2W0 40 2W0 H18 H18 H 0 1 N N N 61.765 48.044 30.056 -1.252 0.415 0.525 H18 2W0 41 2W0 H19 H19 H 0 1 N N N 60.398 46.991 27.487 -3.674 2.154 -0.242 H19 2W0 42 2W0 H20 H20 H 0 1 N N N 58.757 46.041 31.253 -3.152 -1.505 1.325 H20 2W0 43 2W0 H21 H21 H 0 1 N N N 60.178 45.222 30.519 -3.384 -2.066 -0.348 H21 2W0 44 2W0 H22 H22 H 0 1 N N N 60.379 46.809 31.337 -1.954 -1.093 0.074 H22 2W0 45 2W0 H23 H23 H 0 1 N N N 58.021 47.757 28.053 -5.622 0.822 -0.705 H23 2W0 46 2W0 H24 H24 H 0 1 N N N 56.169 46.022 31.014 -7.481 -2.241 -0.481 H24 2W0 47 # 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 2W0 C19 C9 SING N N 1 2W0 C10 C9 DOUB N Z 2 2W0 C10 C11 SING N N 3 2W0 C9 C8 SING N N 4 2W0 C12 C11 DOUB N E 5 2W0 C12 C13 SING N N 6 2W0 C14 C13 DOUB N E 7 2W0 C14 C15 SING N N 8 2W0 C13 C20 SING N N 9 2W0 "C2'" "C1'" SING N N 10 2W0 "C2'" C7 SING N N 11 2W0 O2 C15 DOUB N N 12 2W0 C15 O1 SING N N 13 2W0 C8 C7 DOUB N E 14 2W0 "C1'" C18 SING N N 15 2W0 C7 C6 SING N N 16 2W0 C18 C5 SING N N 17 2W0 C6 C5 DOUB Y N 18 2W0 C6 C1 SING Y N 19 2W0 C5 C4 SING Y N 20 2W0 C1 C2 DOUB Y N 21 2W0 C4 "C5'" SING N N 22 2W0 C4 C3 DOUB Y N 23 2W0 C2 C3 SING Y N 24 2W0 "C5'" H1 SING N N 25 2W0 "C5'" H2 SING N N 26 2W0 "C5'" H3 SING N N 27 2W0 C3 H4 SING N N 28 2W0 C2 H5 SING N N 29 2W0 C1 H6 SING N N 30 2W0 C18 H7 SING N N 31 2W0 C18 H8 SING N N 32 2W0 "C1'" H9 SING N N 33 2W0 "C1'" H10 SING N N 34 2W0 "C2'" H11 SING N N 35 2W0 "C2'" H12 SING N N 36 2W0 C8 H13 SING N N 37 2W0 C19 H14 SING N N 38 2W0 C19 H15 SING N N 39 2W0 C19 H16 SING N N 40 2W0 C10 H17 SING N N 41 2W0 C11 H18 SING N N 42 2W0 C12 H19 SING N N 43 2W0 C20 H20 SING N N 44 2W0 C20 H21 SING N N 45 2W0 C20 H22 SING N N 46 2W0 C14 H23 SING N N 47 2W0 O1 H24 SING N N 48 # 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 2W0 SMILES ACDLabs 12.01 "O=C(O)\C=C(\C=C\C=C(/C=C2/c1cccc(c1CCC2)C)C)C" 2W0 InChI InChI 1.03 "InChI=1S/C21H24O2/c1-15(7-4-8-16(2)14-21(22)23)13-18-10-6-11-19-17(3)9-5-12-20(18)19/h4-5,7-9,12-14H,6,10-11H2,1-3H3,(H,22,23)/b8-4+,15-7-,16-14+,18-13+" 2W0 InChIKey InChI 1.03 PUNLLTFBKSEJRJ-MLZXBFFUSA-N 2W0 SMILES_CANONICAL CACTVS 3.385 "CC(/C=C/C=C(C)\C=C\1CCCc2c(C)cccc\12)=C\C(O)=O" 2W0 SMILES CACTVS 3.385 "CC(C=CC=C(C)C=C1CCCc2c(C)cccc12)=CC(O)=O" 2W0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cccc\2c1CCC/C2=C\C(=C/C=C/C(=C/C(=O)O)/C)\C" 2W0 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cccc2c1CCCC2=CC(=CC=CC(=CC(=O)O)C)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 2W0 "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,4E,6Z,8E)-3,7-dimethyl-8-(5-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid" 2W0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2E,4E,6Z,8E)-3,7-dimethyl-8-(5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)octa-2,4,6-trienoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2W0 "Create component" 2014-02-28 RCSB 2W0 "Initial release" 2014-06-18 RCSB #