data_2VR # _chem_comp.id 2VR _chem_comp.name "(2E,4E,6Z,8E)-3,7-dimethyl-8-(8-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 2014-02-26 _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 2VR _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 4POH _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 2VR "C2'" "C2'" C 0 1 N N N 65.600 46.089 28.964 -3.170 -1.958 -0.721 "C2'" 2VR 1 2VR "C1'" "C1'" C 0 1 N N N 66.955 45.408 29.170 -4.172 -1.423 -1.752 "C1'" 2VR 2 2VR C18 C18 C 0 1 N N N 67.895 46.110 30.157 -5.119 -0.437 -1.074 C18 2VR 3 2VR C5 C5 C 0 1 Y N N 67.170 46.642 31.399 -4.358 0.656 -0.375 C5 2VR 4 2VR C4 C4 C 0 1 Y N N 67.787 46.547 32.640 -4.990 1.859 -0.119 C4 2VR 5 2VR C3 C3 C 0 1 Y N N 67.126 46.983 33.791 -4.315 2.880 0.524 C3 2VR 6 2VR C2 C2 C 0 1 Y N N 65.836 47.484 33.707 -3.000 2.712 0.922 C2 2VR 7 2VR C1 C1 C 0 1 Y N N 65.207 47.599 32.465 -2.352 1.520 0.675 C1 2VR 8 2VR "C8'" "C8'" C 0 1 N N N 63.813 48.194 32.373 -0.921 1.334 1.107 "C8'" 2VR 9 2VR C6 C6 C 0 1 Y N N 65.889 47.182 31.315 -3.029 0.485 0.022 C6 2VR 10 2VR C7 C7 C 0 1 N N N 65.338 47.228 29.969 -2.334 -0.785 -0.252 C7 2VR 11 2VR C8 C8 C 0 1 N N N 64.665 48.360 29.533 -0.993 -0.900 -0.088 C8 2VR 12 2VR C9 C9 C 0 1 N N N 64.235 48.454 28.129 -0.464 -1.971 0.657 C9 2VR 13 2VR C19 C19 C 0 1 N N N 65.283 48.787 27.066 -1.386 -3.006 1.248 C19 2VR 14 2VR C10 C10 C 0 1 N N N 62.920 48.223 27.746 0.882 -2.072 0.844 C10 2VR 15 2VR C11 C11 C 0 1 N N N 61.828 47.878 28.669 1.741 -1.108 0.293 C11 2VR 16 2VR C12 C12 C 0 1 N N N 60.748 47.127 28.222 3.090 -1.208 0.480 C12 2VR 17 2VR C13 C13 C 0 1 N N N 59.629 46.784 29.108 3.948 -0.245 -0.071 C13 2VR 18 2VR C20 C20 C 0 1 N N N 59.887 46.136 30.467 3.382 0.902 -0.868 C20 2VR 19 2VR C14 C14 C 0 1 N N N 58.337 47.070 28.654 5.295 -0.345 0.116 C14 2VR 20 2VR C15 C15 C 0 1 N N N 57.100 46.822 29.391 6.145 0.699 -0.302 C15 2VR 21 2VR O1 O1 O 0 1 N N N 56.135 47.582 29.152 5.670 1.737 -0.727 O1 2VR 22 2VR O2 O2 O 0 1 N N N 57.058 45.891 30.232 7.485 0.549 -0.231 O2 2VR 23 2VR H1 H1 H 0 1 N N N 65.568 46.506 27.946 -3.704 -2.394 0.124 H1 2VR 24 2VR H2 H2 H 0 1 N N N 64.808 45.334 29.076 -2.528 -2.709 -1.182 H2 2VR 25 2VR H3 H3 H 0 1 N N N 66.771 44.389 29.541 -3.634 -0.918 -2.554 H3 2VR 26 2VR H4 H4 H 0 1 N N N 67.462 45.357 28.195 -4.746 -2.253 -2.165 H4 2VR 27 2VR H5 H5 H 0 1 N N N 68.664 45.392 30.480 -5.771 0.006 -1.826 H5 2VR 28 2VR H6 H6 H 0 1 N N N 68.376 46.955 29.643 -5.728 -0.971 -0.344 H6 2VR 29 2VR H7 H7 H 0 1 N N N 68.782 46.134 32.715 -6.016 2.002 -0.424 H7 2VR 30 2VR H8 H8 H 0 1 N N N 67.621 46.930 34.749 -4.818 3.816 0.718 H8 2VR 31 2VR H9 H9 H 0 1 N N N 65.316 47.786 34.604 -2.481 3.515 1.425 H9 2VR 32 2VR H10 H10 H 0 1 N N N 63.065 47.392 32.461 -0.846 0.455 1.747 H10 2VR 33 2VR H11 H11 H 0 1 N N N 63.670 48.920 33.187 -0.291 1.198 0.228 H11 2VR 34 2VR H12 H12 H 0 1 N N N 63.694 48.701 31.404 -0.590 2.214 1.658 H12 2VR 35 2VR H13 H13 H 0 1 N N N 64.458 49.167 30.220 -0.331 -0.170 -0.530 H13 2VR 36 2VR H14 H14 H 0 1 N N N 66.260 48.937 27.548 -1.606 -3.767 0.499 H14 2VR 37 2VR H15 H15 H 0 1 N N N 65.353 47.957 26.347 -0.905 -3.472 2.109 H15 2VR 38 2VR H16 H16 H 0 1 N N N 64.990 49.706 26.538 -2.313 -2.529 1.565 H16 2VR 39 2VR H17 H17 H 0 1 N N N 62.682 48.302 26.695 1.288 -2.893 1.415 H17 2VR 40 2VR H18 H18 H 0 1 N N N 61.866 48.209 29.696 1.335 -0.286 -0.279 H18 2VR 41 2VR H19 H19 H 0 1 N N N 60.731 46.787 27.197 3.496 -2.030 1.052 H19 2VR 42 2VR H20 H20 H 0 1 N N N 58.929 45.958 30.977 3.210 1.753 -0.209 H20 2VR 43 2VR H21 H21 H 0 1 N N N 60.409 45.179 30.323 4.087 1.184 -1.650 H21 2VR 44 2VR H22 H22 H 0 1 N N N 60.509 46.805 31.080 2.439 0.597 -1.322 H22 2VR 45 2VR H23 H23 H 0 1 N N N 58.246 47.513 27.673 5.711 -1.225 0.585 H23 2VR 46 2VR H24 H24 H 0 1 N N N 56.199 45.868 30.637 7.984 1.318 -0.540 H24 2VR 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 2VR C19 C9 SING N N 1 2VR C10 C9 DOUB N Z 2 2VR C10 C11 SING N N 3 2VR C9 C8 SING N N 4 2VR C12 C11 DOUB N E 5 2VR C12 C13 SING N N 6 2VR C14 C13 DOUB N E 7 2VR C14 C15 SING N N 8 2VR "C2'" "C1'" SING N N 9 2VR "C2'" C7 SING N N 10 2VR C13 C20 SING N N 11 2VR O1 C15 DOUB N N 12 2VR "C1'" C18 SING N N 13 2VR C15 O2 SING N N 14 2VR C8 C7 DOUB N E 15 2VR C7 C6 SING N N 16 2VR C18 C5 SING N N 17 2VR C6 C5 DOUB Y N 18 2VR C6 C1 SING Y N 19 2VR C5 C4 SING Y N 20 2VR "C8'" C1 SING N N 21 2VR C1 C2 DOUB Y N 22 2VR C4 C3 DOUB Y N 23 2VR C2 C3 SING Y N 24 2VR "C2'" H1 SING N N 25 2VR "C2'" H2 SING N N 26 2VR "C1'" H3 SING N N 27 2VR "C1'" H4 SING N N 28 2VR C18 H5 SING N N 29 2VR C18 H6 SING N N 30 2VR C4 H7 SING N N 31 2VR C3 H8 SING N N 32 2VR C2 H9 SING N N 33 2VR "C8'" H10 SING N N 34 2VR "C8'" H11 SING N N 35 2VR "C8'" H12 SING N N 36 2VR C8 H13 SING N N 37 2VR C19 H14 SING N N 38 2VR C19 H15 SING N N 39 2VR C19 H16 SING N N 40 2VR C10 H17 SING N N 41 2VR C11 H18 SING N N 42 2VR C12 H19 SING N N 43 2VR C20 H20 SING N N 44 2VR C20 H21 SING N N 45 2VR C20 H22 SING N N 46 2VR C14 H23 SING N N 47 2VR O2 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 2VR SMILES ACDLabs 12.01 "O=C(O)\C=C(\C=C\C=C(/C=C2/c1c(cccc1CCC2)C)C)C" 2VR InChI InChI 1.03 "InChI=1S/C21H24O2/c1-15(7-4-8-16(2)14-20(22)23)13-19-12-6-11-18-10-5-9-17(3)21(18)19/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H,22,23)/b8-4+,15-7-,16-14+,19-13+" 2VR InChIKey InChI 1.03 BNDWDYJEHFQYFR-GYMMWQCESA-N 2VR SMILES_CANONICAL CACTVS 3.385 "CC(/C=C/C=C(C)\C=C1/CCCc2cccc(C)c12)=C\C(O)=O" 2VR SMILES CACTVS 3.385 "CC(C=CC=C(C)C=C1CCCc2cccc(C)c12)=CC(O)=O" 2VR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cccc2c1/C(=C/C(=C\C=C\C(=C\C(=O)O)\C)/C)/CCC2" 2VR SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cccc2c1C(=CC(=CC=CC(=CC(=O)O)C)C)CCC2" # 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 2VR "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,4E,6Z,8E)-3,7-dimethyl-8-(8-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid" 2VR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2E,4E,6Z,8E)-3,7-dimethyl-8-(8-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 2VR "Create component" 2014-02-26 RCSB 2VR "Initial release" 2014-06-18 RCSB #