data_ANR # _chem_comp.id ANR _chem_comp.name ANHYDRORETINOL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H28" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(6E)-6-[(2E,4E,6E)-3,7-DIMETHYLNONA-2,4,6,8-TETRAENYLIDENE]-1,5,5-TRIMETHYLCYCLOHEXENE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-08-31 _chem_comp.pdbx_modified_date 2021-03-13 _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 268.436 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ANR _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 1X8K _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 ANR C15 C15 C 0 1 N N N 13.083 -3.006 38.821 7.894 0.508 -0.109 C15 ANR 1 ANR C14 C14 C 0 1 N N N 14.354 -3.239 39.274 6.664 0.982 -0.326 C14 ANR 2 ANR C13 C13 C 0 1 N N N 14.883 -3.759 40.461 5.499 0.145 -0.048 C13 ANR 3 ANR C20 C20 C 0 1 N N N 14.084 -3.835 41.799 5.685 -1.253 0.483 C20 ANR 4 ANR C12 C12 C 0 1 N N N 16.190 -4.235 40.435 4.249 0.627 -0.268 C12 ANR 5 ANR C11 C11 C 0 1 N N N 16.976 -4.813 41.426 3.127 -0.180 0.000 C11 ANR 6 ANR C10 C10 C 0 1 N N N 17.507 -6.074 41.306 1.873 0.304 -0.221 C10 ANR 7 ANR C9 C9 C 0 1 N N N 18.286 -6.911 42.076 0.752 -0.502 0.047 C9 ANR 8 ANR C19 C19 C 0 1 N N N 17.659 -7.829 43.171 0.938 -1.900 0.578 C19 ANR 9 ANR C8 C8 C 0 1 N N N 19.643 -6.913 41.815 -0.502 -0.018 -0.174 C8 ANR 10 ANR C7 C7 C 0 1 N N N 20.613 -7.672 42.398 -1.624 -0.825 0.094 C7 ANR 11 ANR C6 C6 C 0 1 N N N 21.968 -8.066 42.304 -2.874 -0.304 -0.008 C6 ANR 12 ANR C1 C1 C 0 1 N N N 23.157 -7.585 41.257 -3.113 1.187 0.110 C1 ANR 13 ANR C17 C17 C 0 1 N N N 23.480 -6.062 41.396 -3.331 1.790 -1.279 C17 ANR 14 ANR C18 C18 C 0 1 N N N 22.956 -8.030 39.797 -1.913 1.855 0.785 C18 ANR 15 ANR C2 C2 C 0 1 N N N 24.598 -8.183 41.403 -4.372 1.382 0.967 C2 ANR 16 ANR C3 C3 C 0 1 N N N 24.826 -9.191 42.535 -5.562 0.739 0.257 C3 ANR 17 ANR C4 C4 C 0 1 N N N 23.580 -9.484 43.381 -5.270 -0.686 -0.108 C4 ANR 18 ANR C5 C5 C 0 1 N N N 22.312 -8.991 43.284 -4.036 -1.165 -0.241 C5 ANR 19 ANR C16 C16 C 0 1 N N N 21.391 -9.597 44.388 -3.832 -2.607 -0.627 C16 ANR 20 ANR H151 1H15 H 0 0 N N N 12.666 -2.596 37.886 8.755 1.127 -0.315 H151 ANR 21 ANR H152 2H15 H 0 0 N N N 12.138 -3.202 39.355 8.028 -0.492 0.275 H152 ANR 22 ANR H14 H14 H 0 1 N N N 15.110 -2.947 38.526 6.531 1.984 -0.706 H14 ANR 23 ANR H201 1H20 H 0 0 N N N 13.139 -4.388 41.589 5.700 -1.229 1.572 H201 ANR 24 ANR H202 2H20 H 0 0 N N N 14.505 -4.249 42.745 4.863 -1.883 0.145 H202 ANR 25 ANR H203 3H20 H 0 0 N N N 13.717 -2.806 42.024 6.628 -1.659 0.116 H203 ANR 26 ANR H12 H12 H 0 1 N N N 16.691 -4.137 39.457 4.116 1.629 -0.648 H12 ANR 27 ANR H11 H11 H 0 1 N N N 17.188 -4.246 42.348 3.260 -1.182 0.380 H11 ANR 28 ANR H10 H10 H 0 1 N N N 17.238 -6.534 40.340 1.740 1.306 -0.601 H10 ANR 29 ANR H191 1H19 H 0 0 N N N 16.866 -8.446 42.688 0.953 -1.876 1.667 H191 ANR 30 ANR H192 2H19 H 0 0 N N N 18.289 -8.506 43.794 0.115 -2.529 0.239 H192 ANR 31 ANR H193 3H19 H 0 0 N N N 17.064 -7.185 43.859 1.881 -2.305 0.210 H193 ANR 32 ANR H8 H8 H 0 1 N N N 19.999 -6.216 41.038 -0.635 0.984 -0.554 H8 ANR 33 ANR H7 H7 H 0 1 N N N 20.119 -8.140 43.266 -1.491 -1.858 0.380 H7 ANR 34 ANR H171 1H17 H 0 0 N N N 23.737 -5.797 42.448 -4.198 1.323 -1.746 H171 ANR 35 ANR H172 2H17 H 0 0 N N N 24.281 -5.738 40.691 -3.502 2.863 -1.187 H172 ANR 36 ANR H173 3H17 H 0 0 N N N 22.561 -5.441 41.277 -2.448 1.615 -1.894 H173 ANR 37 ANR H181 1H18 H 0 0 N N N 21.959 -7.697 39.427 -1.214 2.201 0.023 H181 ANR 38 ANR H182 2H18 H 0 0 N N N 23.757 -7.706 39.092 -2.255 2.704 1.376 H182 ANR 39 ANR H183 3H18 H 0 0 N N N 22.822 -9.136 39.746 -1.415 1.136 1.435 H183 ANR 40 ANR H21 1H2 H 0 1 N N N 25.337 -7.353 41.492 -4.228 0.909 1.939 H21 ANR 41 ANR H22 2H2 H 0 1 N N N 24.911 -8.637 40.434 -4.559 2.447 1.103 H22 ANR 42 ANR H31 1H3 H 0 1 N N N 25.670 -8.862 43.186 -6.430 0.768 0.916 H31 ANR 43 ANR H32 2H3 H 0 1 N N N 25.255 -10.138 42.132 -5.784 1.302 -0.649 H32 ANR 44 ANR H4 H4 H 0 1 N N N 23.600 -10.190 44.228 -6.101 -1.354 -0.276 H4 ANR 45 ANR H161 1H16 H 0 0 N N N 20.518 -10.034 43.850 -3.784 -3.221 0.273 H161 ANR 46 ANR H162 2H16 H 0 0 N N N 21.667 -10.339 45.174 -4.663 -2.938 -1.249 H162 ANR 47 ANR H163 3H16 H 0 0 N N N 20.954 -8.727 44.931 -2.900 -2.706 -1.184 H163 ANR 48 # # 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 ANR C15 C14 DOUB N N 1 ANR C15 H151 SING N N 2 ANR C15 H152 SING N N 3 ANR C14 C13 SING N N 4 ANR C14 H14 SING N N 5 ANR C13 C20 SING N N 6 ANR C13 C12 DOUB N E 7 ANR C20 H201 SING N N 8 ANR C20 H202 SING N N 9 ANR C20 H203 SING N N 10 ANR C12 C11 SING N N 11 ANR C12 H12 SING N N 12 ANR C11 C10 DOUB N E 13 ANR C11 H11 SING N N 14 ANR C10 C9 SING N N 15 ANR C10 H10 SING N N 16 ANR C9 C19 SING N N 17 ANR C9 C8 DOUB N E 18 ANR C19 H191 SING N N 19 ANR C19 H192 SING N N 20 ANR C19 H193 SING N N 21 ANR C8 C7 SING N N 22 ANR C8 H8 SING N N 23 ANR C7 C6 DOUB N Z 24 ANR C7 H7 SING N N 25 ANR C6 C1 SING N N 26 ANR C6 C5 SING N N 27 ANR C1 C17 SING N N 28 ANR C1 C18 SING N N 29 ANR C1 C2 SING N N 30 ANR C17 H171 SING N N 31 ANR C17 H172 SING N N 32 ANR C17 H173 SING N N 33 ANR C18 H181 SING N N 34 ANR C18 H182 SING N N 35 ANR C18 H183 SING N N 36 ANR C2 C3 SING N N 37 ANR C2 H21 SING N N 38 ANR C2 H22 SING N N 39 ANR C3 C4 SING N N 40 ANR C3 H31 SING N N 41 ANR C3 H32 SING N N 42 ANR C4 C5 DOUB N N 43 ANR C4 H4 SING N N 44 ANR C5 C16 SING N N 45 ANR C16 H161 SING N N 46 ANR C16 H162 SING N N 47 ANR C16 H163 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 ANR SMILES ACDLabs 10.04 "C(=C1/C(=CCCC1(C)C)C)\C=C(\C=C\C=C(\C=C)C)C" ANR InChI InChI 1.03 "InChI=1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3/b11-8+,16-10+,17-13+,19-14-" ANR InChIKey InChI 1.03 FWNRILWHNGFAIN-OYUWDNMLSA-N ANR SMILES_CANONICAL CACTVS 3.385 "CC(/C=C)=C\C=C\C(C)=C\C=C/1C(=CCCC/1(C)C)C" ANR SMILES CACTVS 3.385 "CC(C=C)=CC=CC(C)=CC=C1C(=CCCC1(C)C)C" ANR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "CC\1=CCCC(/C1=C\C=C(/C)\C=C\C=C(/C)\C=C)(C)C" ANR SMILES "OpenEye OEToolkits" 1.7.5 "CC1=CCCC(C1=CC=C(C)C=CC=C(C)C=C)(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 ANR "SYSTEMATIC NAME" ACDLabs 10.04 "(6E)-6-[(2E,4E,6E)-3,7-dimethylnona-2,4,6,8-tetraen-1-ylidene]-1,5,5-trimethylcyclohexene" ANR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(6E)-6-[(2E,4E,6E)-3,7-dimethylnona-2,4,6,8-tetraenylidene]-1,5,5-trimethyl-cyclohexene" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ANR "Create component" 2004-08-31 RCSB ANR "Modify descriptor" 2011-06-04 RCSB ANR "Modify descriptor" 2012-01-05 RCSB ANR "Modify coordinates" 2012-01-05 RCSB ANR "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ANR _pdbx_chem_comp_synonyms.name "(6E)-6-[(2E,4E,6E)-3,7-DIMETHYLNONA-2,4,6,8-TETRAENYLIDENE]-1,5,5-TRIMETHYLCYCLOHEXENE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##