data_2VP # _chem_comp.id 2VP _chem_comp.name "(2E,4E,6Z,8E)-3,7-dimethyl-8-(7-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 2VP _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 4POJ _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 2VP "C2'" "C2'" C 0 1 N N N 65.945 46.349 29.767 -2.340 -2.149 -0.850 "C2'" 2VP 1 2VP "C1'" "C1'" C 0 1 N N N 66.769 45.292 30.509 -2.624 -1.535 -2.227 "C1'" 2VP 2 2VP C18 C18 C 0 1 N N N 67.435 45.821 31.781 -3.874 -0.663 -2.145 C18 2VP 3 2VP C5 C5 C 0 1 Y N N 66.470 46.603 32.661 -3.748 0.369 -1.058 C5 2VP 4 2VP C4 C4 C 0 1 Y N N 66.726 46.667 34.018 -4.521 1.514 -1.124 C4 2VP 5 2VP C3 C3 C 0 1 Y N N 65.901 47.397 34.872 -4.428 2.477 -0.137 C3 2VP 6 2VP C2 C2 C 0 1 Y N N 64.794 48.053 34.368 -3.562 2.309 0.930 C2 2VP 7 2VP "C7'" "C7'" C 0 1 N N N 63.875 48.853 35.293 -3.472 3.366 2.001 "C7'" 2VP 8 2VP C1 C1 C 0 1 Y N N 64.515 47.976 32.998 -2.783 1.175 1.013 C1 2VP 9 2VP C6 C6 C 0 1 Y N N 65.338 47.274 32.146 -2.871 0.198 0.015 C6 2VP 10 2VP C7 C7 C 0 1 N N N 65.074 47.185 30.718 -2.030 -1.009 0.098 C7 2VP 11 2VP C8 C8 C 0 1 N N N 64.015 47.902 30.189 -1.016 -1.097 0.992 C8 2VP 12 2VP C9 C9 C 0 1 N N N 63.676 47.904 28.744 -0.322 -2.313 1.154 C9 2VP 13 2VP C19 C19 C 0 1 N N N 64.738 48.334 27.735 -1.069 -3.559 1.555 C19 2VP 14 2VP C10 C10 C 0 1 N N N 62.421 47.560 28.295 1.024 -2.362 0.947 C10 2VP 15 2VP C11 C11 C 0 1 N N N 61.321 47.176 29.189 1.719 -1.202 0.573 C11 2VP 16 2VP C12 C12 C 0 1 N N N 60.129 46.686 28.655 3.068 -1.251 0.365 C12 2VP 17 2VP C13 C13 C 0 1 N N N 59.015 46.316 29.515 3.763 -0.091 -0.009 C13 2VP 18 2VP C20 C20 C 0 1 N N N 59.257 45.512 30.794 3.021 1.210 -0.181 C20 2VP 19 2VP C14 C14 C 0 1 N N N 57.723 46.701 29.120 5.110 -0.140 -0.216 C14 2VP 20 2VP C15 C15 C 0 1 N N N 56.505 46.401 29.861 5.836 1.051 -0.421 C15 2VP 21 2VP O2 O2 O 0 1 N N N 55.553 47.204 29.723 5.272 2.128 -0.350 O2 2VP 22 2VP O1 O1 O 0 1 N N N 56.469 45.400 30.614 7.157 0.998 -0.694 O1 2VP 23 2VP H1 H1 H 0 1 N N N 66.632 47.022 29.233 -3.216 -2.694 -0.500 H1 2VP 24 2VP H2 H2 H 0 1 N N N 65.291 45.842 29.042 -1.485 -2.822 -0.913 H2 2VP 25 2VP H3 H3 H 0 1 N N N 66.103 44.461 30.784 -1.775 -0.925 -2.535 H3 2VP 26 2VP H4 H4 H 0 1 N N N 67.554 44.924 29.832 -2.783 -2.331 -2.954 H4 2VP 27 2VP H5 H5 H 0 1 N N N 67.825 44.968 32.356 -4.022 -0.160 -3.100 H5 2VP 28 2VP H6 H6 H 0 1 N N N 68.267 46.482 31.495 -4.738 -1.296 -1.939 H6 2VP 29 2VP H7 H7 H 0 1 N N N 67.579 46.143 34.423 -5.201 1.656 -1.951 H7 2VP 30 2VP H8 H8 H 0 1 N N N 66.127 47.450 35.927 -5.036 3.368 -0.199 H8 2VP 31 2VP H9 H9 H 0 1 N N N 63.080 48.197 35.678 -4.194 3.148 2.789 H9 2VP 32 2VP H10 H10 H 0 1 N N N 64.460 49.253 36.135 -2.466 3.372 2.422 H10 2VP 33 2VP H11 H11 H 0 1 N N N 63.424 49.685 34.732 -3.690 4.342 1.568 H11 2VP 34 2VP H12 H12 H 0 1 N N N 63.642 48.474 32.604 -2.107 1.041 1.844 H12 2VP 35 2VP H13 H13 H 0 1 N N N 63.406 48.489 30.860 -0.738 -0.235 1.581 H13 2VP 36 2VP H14 H14 H 0 1 N N N 65.673 48.571 28.264 -1.329 -4.130 0.664 H14 2VP 37 2VP H15 H15 H 0 1 N N N 64.918 47.517 27.021 -0.439 -4.166 2.205 H15 2VP 38 2VP H16 H16 H 0 1 N N N 64.389 49.225 27.192 -1.979 -3.281 2.087 H16 2VP 39 2VP H17 H17 H 0 1 N N N 62.236 47.573 27.231 1.555 -3.294 1.070 H17 2VP 40 2VP H18 H18 H 0 1 N N N 61.435 47.273 30.259 1.188 -0.269 0.449 H18 2VP 41 2VP H19 H19 H 0 1 N N N 60.031 46.579 27.585 3.599 -2.183 0.489 H19 2VP 42 2VP H20 H20 H 0 1 N N N 58.298 45.333 31.302 3.090 1.792 0.738 H20 2VP 43 2VP H21 H21 H 0 1 N N N 59.722 44.548 30.539 3.463 1.774 -1.003 H21 2VP 44 2VP H22 H22 H 0 1 N N N 59.926 46.076 31.461 1.974 1.004 -0.403 H22 2VP 45 2VP H23 H23 H 0 1 N N N 57.626 47.260 28.201 5.621 -1.092 -0.223 H23 2VP 46 2VP H24 H24 H 0 1 N N N 55.624 45.358 31.046 7.568 1.865 -0.819 H24 2VP 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 2VP C19 C9 SING N N 1 2VP C10 C9 DOUB N Z 2 2VP C10 C11 SING N N 3 2VP C12 C11 DOUB N E 4 2VP C12 C13 SING N N 5 2VP C9 C8 SING N N 6 2VP C14 C13 DOUB N E 7 2VP C14 C15 SING N N 8 2VP C13 C20 SING N N 9 2VP O2 C15 DOUB N N 10 2VP "C2'" "C1'" SING N N 11 2VP "C2'" C7 SING N N 12 2VP C15 O1 SING N N 13 2VP C8 C7 DOUB N E 14 2VP "C1'" C18 SING N N 15 2VP C7 C6 SING N N 16 2VP C18 C5 SING N N 17 2VP C6 C5 DOUB Y N 18 2VP C6 C1 SING Y N 19 2VP C5 C4 SING Y N 20 2VP C1 C2 DOUB Y N 21 2VP C4 C3 DOUB Y N 22 2VP C2 C3 SING Y N 23 2VP C2 "C7'" SING N N 24 2VP "C2'" H1 SING N N 25 2VP "C2'" H2 SING N N 26 2VP "C1'" H3 SING N N 27 2VP "C1'" H4 SING N N 28 2VP C18 H5 SING N N 29 2VP C18 H6 SING N N 30 2VP C4 H7 SING N N 31 2VP C3 H8 SING N N 32 2VP "C7'" H9 SING N N 33 2VP "C7'" H10 SING N N 34 2VP "C7'" H11 SING N N 35 2VP C1 H12 SING N N 36 2VP C8 H13 SING N N 37 2VP C19 H14 SING N N 38 2VP C19 H15 SING N N 39 2VP C19 H16 SING N N 40 2VP C10 H17 SING N N 41 2VP C11 H18 SING N N 42 2VP C12 H19 SING N N 43 2VP C20 H20 SING N N 44 2VP C20 H21 SING N N 45 2VP C20 H22 SING N N 46 2VP C14 H23 SING N N 47 2VP 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 2VP SMILES ACDLabs 12.01 "O=C(O)\C=C(\C=C\C=C(/C=C2/c1cc(ccc1CCC2)C)C)C" 2VP InChI InChI 1.03 "InChI=1S/C21H24O2/c1-15(6-4-7-16(2)14-21(22)23)12-19-9-5-8-18-11-10-17(3)13-20(18)19/h4,6-7,10-14H,5,8-9H2,1-3H3,(H,22,23)/b7-4+,15-6-,16-14+,19-12+" 2VP InChIKey InChI 1.03 TZMKYYXLMOFFMM-NDMWHMLYSA-N 2VP SMILES_CANONICAL CACTVS 3.385 "CC(/C=C/C=C(C)\C=C1/CCCc2ccc(C)cc12)=C\C(O)=O" 2VP SMILES CACTVS 3.385 "CC(C=CC=C(C)C=C1CCCc2ccc(C)cc12)=CC(O)=O" 2VP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc2c(c1)/C(=C/C(=C\C=C\C(=C\C(=O)O)\C)/C)/CCC2" 2VP SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc2c(c1)C(=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 2VP "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,4E,6Z,8E)-3,7-dimethyl-8-(7-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid" 2VP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2E,4E,6Z,8E)-3,7-dimethyl-8-(7-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 2VP "Create component" 2014-02-26 RCSB 2VP "Initial release" 2014-06-18 RCSB #