data_3SV # _chem_comp.id 3SV _chem_comp.name "(3S,7S,8E)-8-[3-ethyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyloctanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H40 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-21 _chem_comp.pdbx_modified_date 2015-09-11 _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 348.563 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3SV _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 4RMC _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 3SV "C5'" "C5'" C 0 1 N N N 64.452 49.120 35.658 4.971 -3.539 -0.408 "C5'" 3SV 1 3SV "C3'" "C3'" C 0 1 N N N 63.550 48.573 34.550 3.473 -3.329 -0.179 "C3'" 3SV 2 3SV "C4'" "C4'" C 0 1 N N N 62.272 47.969 35.138 2.950 -4.394 0.786 "C4'" 3SV 3 3SV "C2'" "C2'" C 0 1 N N N 64.296 47.527 33.721 3.238 -1.940 0.418 "C2'" 3SV 4 3SV "C1'" "C1'" C 0 1 N N N 65.087 48.186 32.590 3.646 -0.872 -0.598 "C1'" 3SV 5 3SV C1 C1 C 0 1 N N N 65.591 47.149 31.581 3.414 0.496 -0.009 C1 3SV 6 3SV C2 C2 C 0 1 N N N 66.687 46.332 31.856 4.409 1.130 0.586 C2 3SV 7 3SV "C6'" "C6'" C 0 1 N N N 67.547 46.529 33.108 5.755 0.455 0.644 "C6'" 3SV 8 3SV "C7'" "C7'" C 0 1 N N N 67.060 45.633 34.250 6.618 0.935 -0.525 "C7'" 3SV 9 3SV C3 C3 C 0 1 N N N 67.142 45.167 30.969 4.266 2.488 1.205 C3 3SV 10 3SV C4 C4 C 0 1 N N N 66.678 45.310 29.517 3.076 3.243 0.615 C4 3SV 11 3SV C5 C5 C 0 1 N N N 65.215 45.753 29.455 1.822 2.362 0.720 C5 3SV 12 3SV C6 C6 C 0 1 N N N 64.985 46.982 30.338 2.080 1.118 -0.108 C6 3SV 13 3SV C7 C7 C 0 1 N N N 64.137 47.979 29.863 1.135 0.603 -0.888 C7 3SV 14 3SV C8 C8 C 0 1 N N S 63.354 47.805 28.725 -0.263 1.164 -0.848 C8 3SV 15 3SV C19 C19 C 0 1 N N N 63.707 48.569 27.447 -0.583 1.830 -2.188 C19 3SV 16 3SV C9 C9 C 0 1 N N N 62.264 46.940 28.745 -1.259 0.032 -0.590 C9 3SV 17 3SV C10 C10 C 0 1 N N N 61.031 47.336 29.254 -2.664 0.616 -0.426 C10 3SV 18 3SV C11 C11 C 0 1 N N N 59.882 46.667 28.845 -3.660 -0.516 -0.169 C11 3SV 19 3SV C12 C12 C 0 1 N N S 58.895 46.261 29.738 -5.064 0.068 -0.004 C12 3SV 20 3SV C20 C20 C 0 1 N N N 59.255 45.831 31.163 -5.110 0.942 1.251 C20 3SV 21 3SV C13 C13 C 0 1 N N N 57.578 46.205 29.294 -6.078 -1.070 0.129 C13 3SV 22 3SV C14 C14 C 0 1 N N N 56.494 46.397 30.143 -7.472 -0.499 0.167 C14 3SV 23 3SV O1 O1 O 0 1 N N N 56.246 45.507 30.988 -8.530 -1.318 0.281 O1 3SV 24 3SV O2 O2 O 0 1 N N N 55.821 47.443 30.005 -7.638 0.695 0.095 O2 3SV 25 3SV H1 H1 H 0 1 N N N 63.900 49.870 36.244 5.138 -4.528 -0.833 H1 3SV 26 3SV H2 H2 H 0 1 N N N 64.763 48.296 36.317 5.344 -2.780 -1.095 H2 3SV 27 3SV H3 H3 H 0 1 N N N 65.341 49.587 35.210 5.498 -3.458 0.543 H3 3SV 28 3SV H4 H4 H 0 1 N N N 63.268 49.405 33.888 2.945 -3.409 -1.130 H4 3SV 29 3SV H5 H5 H 0 1 N N N 61.745 48.731 35.731 3.477 -4.314 1.737 H5 3SV 30 3SV H6 H6 H 0 1 N N N 61.620 47.625 34.322 1.883 -4.245 0.949 H6 3SV 31 3SV H7 H7 H 0 1 N N N 62.532 47.117 35.783 3.117 -5.384 0.361 H7 3SV 32 3SV H8 H8 H 0 1 N N N 63.568 46.825 33.289 2.182 -1.824 0.664 H8 3SV 33 3SV H9 H9 H 0 1 N N N 64.991 46.979 34.374 3.835 -1.828 1.323 H9 3SV 34 3SV H10 H10 H 0 1 N N N 65.950 48.717 33.019 4.701 -0.988 -0.843 H10 3SV 35 3SV H11 H11 H 0 1 N N N 64.436 48.904 32.070 3.048 -0.984 -1.503 H11 3SV 36 3SV H12 H12 H 0 1 N N N 68.591 46.276 32.872 6.247 0.705 1.584 H12 3SV 37 3SV H13 H13 H 0 1 N N N 67.487 47.581 33.425 5.623 -0.625 0.579 H13 3SV 38 3SV H14 H14 H 0 1 N N N 67.692 45.792 35.136 6.750 2.015 -0.460 H14 3SV 39 3SV H15 H15 H 0 1 N N N 66.017 45.884 34.494 7.591 0.446 -0.483 H15 3SV 40 3SV H16 H16 H 0 1 N N N 67.121 44.579 33.941 6.126 0.685 -1.465 H16 3SV 41 3SV H17 H17 H 0 1 N N N 66.731 44.232 31.379 4.121 2.377 2.280 H17 3SV 42 3SV H18 H18 H 0 1 N N N 68.241 45.122 30.984 5.176 3.061 1.025 H18 3SV 43 3SV H19 H19 H 0 1 N N N 66.783 44.341 29.008 2.919 4.168 1.169 H19 3SV 44 3SV H20 H20 H 0 1 N N N 67.304 46.060 29.011 3.274 3.474 -0.432 H20 3SV 45 3SV H21 H21 H 0 1 N N N 64.957 46.002 28.415 1.646 2.090 1.761 H21 3SV 46 3SV H22 H22 H 0 1 N N N 64.573 44.931 29.806 0.959 2.897 0.324 H22 3SV 47 3SV H23 H23 H 0 1 N N N 64.085 48.918 30.395 1.370 -0.217 -1.550 H23 3SV 48 3SV H24 H24 H 0 1 N N N 62.704 48.634 29.043 -0.336 1.902 -0.049 H24 3SV 49 3SV H25 H25 H 0 1 N N N 64.592 49.197 27.627 -0.510 1.093 -2.987 H25 3SV 50 3SV H26 H26 H 0 1 N N N 63.923 47.853 26.640 -1.594 2.236 -2.159 H26 3SV 51 3SV H27 H27 H 0 1 N N N 62.859 49.206 27.155 0.127 2.637 -2.372 H27 3SV 52 3SV H28 H28 H 0 1 N N N 62.087 46.640 27.702 -1.249 -0.660 -1.433 H28 3SV 53 3SV H29 H29 H 0 1 N N N 62.575 46.063 29.332 -0.978 -0.499 0.319 H29 3SV 54 3SV H30 H30 H 0 1 N N N 61.088 47.237 30.348 -2.673 1.308 0.416 H30 3SV 55 3SV H31 H31 H 0 1 N N N 60.898 48.395 28.988 -2.945 1.148 -1.336 H31 3SV 56 3SV H32 H32 H 0 1 N N N 59.385 47.329 28.120 -3.650 -1.207 -1.011 H32 3SV 57 3SV H33 H33 H 0 1 N N N 60.225 45.755 28.334 -3.379 -1.047 0.741 H33 3SV 58 3SV H34 H34 H 0 1 N N N 58.752 47.299 30.074 -5.311 0.674 -0.877 H34 3SV 59 3SV H35 H35 H 0 1 N N N 58.340 45.549 31.704 -6.111 1.358 1.368 H35 3SV 60 3SV H36 H36 H 0 1 N N N 59.938 44.969 31.124 -4.864 0.336 2.124 H36 3SV 61 3SV H37 H37 H 0 1 N N N 59.747 46.665 31.684 -4.388 1.753 1.156 H37 3SV 62 3SV H38 H38 H 0 1 N N N 57.488 46.968 28.507 -5.984 -1.742 -0.724 H38 3SV 63 3SV H39 H39 H 0 1 N N N 57.447 45.206 28.853 -5.886 -1.622 1.049 H39 3SV 64 3SV H40 H40 H 0 1 N N N 55.480 45.754 31.493 -9.404 -0.906 0.301 H40 3SV 65 # 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 3SV C19 C8 SING N N 1 3SV C8 C9 SING N N 2 3SV C8 C7 SING N N 3 3SV C9 C10 SING N N 4 3SV C11 C10 SING N N 5 3SV C11 C12 SING N N 6 3SV C13 C12 SING N N 7 3SV C13 C14 SING N N 8 3SV C5 C4 SING N N 9 3SV C5 C6 SING N N 10 3SV C4 C3 SING N N 11 3SV C12 C20 SING N N 12 3SV C7 C6 DOUB N E 13 3SV O2 C14 DOUB N N 14 3SV C14 O1 SING N N 15 3SV C6 C1 SING N N 16 3SV C3 C2 SING N N 17 3SV C1 C2 DOUB N N 18 3SV C1 "C1'" SING N N 19 3SV C2 "C6'" SING N N 20 3SV "C1'" "C2'" SING N N 21 3SV "C6'" "C7'" SING N N 22 3SV "C2'" "C3'" SING N N 23 3SV "C3'" "C4'" SING N N 24 3SV "C3'" "C5'" SING N N 25 3SV "C5'" H1 SING N N 26 3SV "C5'" H2 SING N N 27 3SV "C5'" H3 SING N N 28 3SV "C3'" H4 SING N N 29 3SV "C4'" H5 SING N N 30 3SV "C4'" H6 SING N N 31 3SV "C4'" H7 SING N N 32 3SV "C2'" H8 SING N N 33 3SV "C2'" H9 SING N N 34 3SV "C1'" H10 SING N N 35 3SV "C1'" H11 SING N N 36 3SV "C6'" H12 SING N N 37 3SV "C6'" H13 SING N N 38 3SV "C7'" H14 SING N N 39 3SV "C7'" H15 SING N N 40 3SV "C7'" H16 SING N N 41 3SV C3 H17 SING N N 42 3SV C3 H18 SING N N 43 3SV C4 H19 SING N N 44 3SV C4 H20 SING N N 45 3SV C5 H21 SING N N 46 3SV C5 H22 SING N N 47 3SV C7 H23 SING N N 48 3SV C8 H24 SING N N 49 3SV C19 H25 SING N N 50 3SV C19 H26 SING N N 51 3SV C19 H27 SING N N 52 3SV C9 H28 SING N N 53 3SV C9 H29 SING N N 54 3SV C10 H30 SING N N 55 3SV C10 H31 SING N N 56 3SV C11 H32 SING N N 57 3SV C11 H33 SING N N 58 3SV C12 H34 SING N N 59 3SV C20 H35 SING N N 60 3SV C20 H36 SING N N 61 3SV C20 H37 SING N N 62 3SV C13 H38 SING N N 63 3SV C13 H39 SING N N 64 3SV O1 H40 SING N N 65 # 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 3SV SMILES ACDLabs 12.01 "O=C(O)CC(C)CCCC(\C=C1\C(=C(CC)CCC1)CCC(C)C)C" 3SV InChI InChI 1.03 "InChI=1S/C23H40O2/c1-6-20-11-8-12-21(22(20)14-13-17(2)3)15-18(4)9-7-10-19(5)16-23(24)25/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)/b21-15+/t18-,19-/m0/s1" 3SV InChIKey InChI 1.03 XIXDFZCDSAMZDB-AQOSXKMFSA-N 3SV SMILES_CANONICAL CACTVS 3.385 "CCC1=C(CCC(C)C)/C(CCC1)=C/[C@@H](C)CCC[C@H](C)CC(O)=O" 3SV SMILES CACTVS 3.385 "CCC1=C(CCC(C)C)C(CCC1)=C[CH](C)CCC[CH](C)CC(O)=O" 3SV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC1=C(/C(=C/C(C)CCCC(C)CC(=O)O)/CCC1)CCC(C)C" 3SV SMILES "OpenEye OEToolkits" 1.7.6 "CCC1=C(C(=CC(C)CCCC(C)CC(=O)O)CCC1)CCC(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 3SV "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,7S,8E)-8-[3-ethyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyloctanoic acid" 3SV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(8E)-8-[3-ethyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyl-octanoic 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 3SV "Create component" 2014-10-21 RCSB 3SV "Initial release" 2015-09-16 RCSB #