data_QVM # _chem_comp.id QVM _chem_comp.name "(2E,4E,6E,8E,10E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-5,9-dimethylundeca-2,4,6,8,10-pentaenal" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H30 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-31 _chem_comp.pdbx_modified_date 2020-07-03 _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 326.472 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QVM _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 6VCH _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 QVM C1 C1 C 0 1 N N N 14.701 6.107 25.379 4.803 -1.002 0.555 C1 QVM 1 QVM C3 C2 C 0 1 N N N 14.324 7.609 25.424 3.845 -0.107 -0.177 C3 QVM 2 QVM C6 C3 C 0 1 N N N 16.369 10.570 23.912 0.171 -0.463 -0.354 C6 QVM 3 QVM O O1 O 0 1 N N N 17.578 20.238 18.842 -10.396 0.773 0.575 O QVM 4 QVM C16 C4 C 0 1 N N N 17.863 19.417 19.686 -9.403 0.185 0.190 C16 QVM 5 QVM C15 C5 C 0 1 N N N 17.085 18.236 20.054 -8.134 0.687 0.489 C15 QVM 6 QVM C14 C6 C 0 1 N N N 17.586 17.308 20.883 -7.007 0.020 0.052 C14 QVM 7 QVM C13 C7 C 0 1 N N N 16.928 16.118 21.306 -5.738 0.523 0.351 C13 QVM 8 QVM C11 C8 C 0 1 N N N 17.429 15.167 22.137 -4.611 -0.144 -0.085 C11 QVM 9 QVM C12 C9 C 0 1 N N N 18.842 15.232 22.655 -4.750 -1.414 -0.884 C12 QVM 10 QVM C10 C10 C 0 1 N N N 16.587 14.057 22.565 -3.341 0.359 0.214 C10 QVM 11 QVM C9 C11 C 0 1 N N N 16.978 12.868 23.054 -2.216 -0.307 -0.222 C9 QVM 12 QVM C8 C12 C 0 1 N N N 16.061 11.806 23.440 -0.944 0.197 0.078 C8 QVM 13 QVM C7 C13 C 0 1 N N N 17.776 10.106 24.121 0.033 -1.733 -1.153 C7 QVM 14 QVM C5 C14 C 0 1 N N N 15.307 9.642 24.236 1.447 0.042 -0.053 C5 QVM 15 QVM C4 C15 C 0 1 N N N 15.399 8.578 25.038 2.557 -0.615 -0.483 C4 QVM 16 QVM C17 C16 C 0 1 N N N 13.112 8.049 25.827 4.134 1.128 -0.551 C17 QVM 17 QVM C18 C17 C 0 1 N N N 12.776 9.494 26.084 3.079 1.913 -1.287 C18 QVM 18 QVM C19 C18 C 0 1 N N N 11.952 7.103 26.040 5.453 1.792 -0.283 C19 QVM 19 QVM C20 C19 C 0 1 N N R 12.396 5.712 26.452 6.508 0.743 0.072 C20 QVM 20 QVM O1 O2 O 0 1 N N N 11.262 4.838 26.558 7.685 1.391 0.558 O1 QVM 21 QVM C21 C20 C 0 1 N N N 13.428 5.183 25.469 5.938 -0.174 1.161 C21 QVM 22 QVM C2 C21 C 0 1 N N N 15.649 5.756 26.535 5.387 -2.025 -0.421 C2 QVM 23 QVM C C22 C 0 1 N N N 15.406 5.765 24.058 4.059 -1.737 1.671 C QVM 24 QVM H1 H1 H 0 1 N N N 18.787 19.574 20.222 -9.502 -0.725 -0.383 H1 QVM 25 QVM H2 H2 H 0 1 N N N 16.091 18.108 19.652 -8.035 1.598 1.061 H2 QVM 26 QVM H3 H3 H 0 1 N N N 18.581 17.479 21.265 -7.106 -0.890 -0.521 H3 QVM 27 QVM H4 H4 H 0 1 N N N 15.930 15.955 20.928 -5.639 1.433 0.924 H4 QVM 28 QVM H5 H5 H 0 1 N N N 19.034 14.367 23.306 -4.796 -1.172 -1.946 H5 QVM 29 QVM H6 H6 H 0 1 N N N 19.544 15.217 21.808 -3.891 -2.058 -0.695 H6 QVM 30 QVM H7 H7 H 0 1 N N N 18.980 16.160 23.229 -5.663 -1.931 -0.590 H7 QVM 31 QVM H8 H8 H 0 1 N N N 15.521 14.208 22.479 -3.242 1.269 0.787 H8 QVM 32 QVM H9 H9 H 0 1 N N N 18.037 12.690 23.167 -2.315 -1.217 -0.794 H9 QVM 33 QVM H10 H10 H 0 1 N N N 15.009 12.027 23.339 -0.845 1.107 0.651 H10 QVM 34 QVM H11 H11 H 0 1 N N N 17.769 9.076 24.508 0.012 -2.588 -0.477 H11 QVM 35 QVM H12 H12 H 0 1 N N N 18.317 10.135 23.164 -0.893 -1.702 -1.728 H12 QVM 36 QVM H13 H13 H 0 1 N N N 18.276 10.766 24.845 0.879 -1.829 -1.833 H13 QVM 37 QVM H14 H14 H 0 1 N N N 14.344 9.828 23.784 1.547 0.952 0.520 H14 QVM 38 QVM H15 H15 H 0 1 N N N 16.374 8.392 25.463 2.458 -1.524 -1.058 H15 QVM 39 QVM H16 H16 H 0 1 N N N 11.726 9.576 26.400 2.407 2.381 -0.568 H16 QVM 40 QVM H17 H17 H 0 1 N N N 13.429 9.887 26.877 3.556 2.683 -1.893 H17 QVM 41 QVM H18 H18 H 0 1 N N N 12.928 10.075 25.162 2.511 1.243 -1.933 H18 QVM 42 QVM H19 H19 H 0 1 N N N 11.304 7.513 26.829 5.770 2.337 -1.172 H19 QVM 43 QVM H20 H20 H 0 1 N N N 11.384 7.027 25.101 5.344 2.490 0.547 H20 QVM 44 QVM H21 H21 H 0 1 N N N 12.879 5.790 27.437 6.753 0.155 -0.813 H21 QVM 45 QVM H22 H22 H 0 1 N N N 10.640 5.199 27.179 8.091 1.998 -0.076 H22 QVM 46 QVM H23 H23 H 0 1 N N N 12.967 5.119 24.472 5.552 0.430 1.982 H23 QVM 47 QVM H24 H24 H 0 1 N N N 13.742 4.180 25.792 6.720 -0.838 1.528 H24 QVM 48 QVM H25 H25 H 0 1 N N N 15.163 5.993 27.493 5.913 -1.505 -1.222 H25 QVM 49 QVM H26 H26 H 0 1 N N N 15.887 4.683 26.501 6.083 -2.676 0.108 H26 QVM 50 QVM H27 H27 H 0 1 N N N 16.576 6.340 26.439 4.581 -2.624 -0.845 H27 QVM 51 QVM H28 H28 H 0 1 N N N 15.665 4.696 24.046 3.216 -2.283 1.248 H28 QVM 52 QVM H29 H29 H 0 1 N N N 14.735 5.989 23.216 4.737 -2.437 2.160 H29 QVM 53 QVM H30 H30 H 0 1 N N N 16.323 6.365 23.966 3.694 -1.015 2.402 H30 QVM 54 # # 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 QVM O C16 DOUB N N 1 QVM C16 C15 SING N N 2 QVM C15 C14 DOUB N E 3 QVM C14 C13 SING N N 4 QVM C13 C11 DOUB N E 5 QVM C11 C10 SING N N 6 QVM C11 C12 SING N N 7 QVM C10 C9 DOUB N E 8 QVM C9 C8 SING N N 9 QVM C8 C6 DOUB N E 10 QVM C6 C7 SING N N 11 QVM C6 C5 SING N N 12 QVM C C1 SING N N 13 QVM C5 C4 DOUB N E 14 QVM C4 C3 SING N N 15 QVM C1 C3 SING N N 16 QVM C1 C21 SING N N 17 QVM C1 C2 SING N N 18 QVM C3 C17 DOUB N N 19 QVM C21 C20 SING N N 20 QVM C17 C19 SING N N 21 QVM C17 C18 SING N N 22 QVM C19 C20 SING N N 23 QVM C20 O1 SING N N 24 QVM C16 H1 SING N N 25 QVM C15 H2 SING N N 26 QVM C14 H3 SING N N 27 QVM C13 H4 SING N N 28 QVM C12 H5 SING N N 29 QVM C12 H6 SING N N 30 QVM C12 H7 SING N N 31 QVM C10 H8 SING N N 32 QVM C9 H9 SING N N 33 QVM C8 H10 SING N N 34 QVM C7 H11 SING N N 35 QVM C7 H12 SING N N 36 QVM C7 H13 SING N N 37 QVM C5 H14 SING N N 38 QVM C4 H15 SING N N 39 QVM C18 H16 SING N N 40 QVM C18 H17 SING N N 41 QVM C18 H18 SING N N 42 QVM C19 H19 SING N N 43 QVM C19 H20 SING N N 44 QVM C20 H21 SING N N 45 QVM O1 H22 SING N N 46 QVM C21 H23 SING N N 47 QVM C21 H24 SING N N 48 QVM C2 H25 SING N N 49 QVM C2 H26 SING N N 50 QVM C2 H27 SING N N 51 QVM C H28 SING N N 52 QVM C H29 SING N N 53 QVM C H30 SING N N 54 # # 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 QVM SMILES ACDLabs 12.01 "C1(C(=C(CC(O)C1)C)\C=C\C(\C)=C\C=C\C(=C\C=C\C=O)C)(C)C" QVM InChI InChI 1.03 "InChI=1S/C22H30O2/c1-17(9-6-7-14-23)10-8-11-18(2)12-13-21-19(3)15-20(24)16-22(21,4)5/h6-14,20,24H,15-16H2,1-5H3/b7-6+,10-8+,13-12+,17-9+,18-11+/t20-/m1/s1" QVM InChIKey InChI 1.03 BCNPTKKIVMTZFO-UWYNECTCSA-N QVM SMILES_CANONICAL CACTVS 3.385 "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=O)C(C)(C)C[C@H](O)C1" QVM SMILES CACTVS 3.385 "CC1=C(C=CC(C)=CC=CC(C)=CC=CC=O)C(C)(C)C[CH](O)C1" QVM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=O)/C)/C" QVM SMILES "OpenEye OEToolkits" 2.0.7 "CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=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 QVM "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,4E,6E,8E,10E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-5,9-dimethylundeca-2,4,6,8,10-pentaenal" QVM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{E},4~{E},6~{E},8~{E},10~{E})-5,9-dimethyl-11-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]undeca-2,4,6,8,10-pentaenal" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QVM "Create component" 2019-12-31 RCSB QVM "Initial release" 2020-07-08 RCSB ##