data_AZE # _chem_comp.id AZE _chem_comp.name "ALL-TRANS AXEROPHTHENE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H30" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 270.452 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AZE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 1FEN _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 AZE C1 C1 C 0 1 N N N 29.732 21.467 45.074 ? ? ? C1 AZE 1 AZE C2 C2 C 0 1 N N N 29.529 21.557 43.578 ? ? ? C2 AZE 2 AZE C3 C3 C 0 1 N N N 30.439 20.828 42.766 ? ? ? C3 AZE 3 AZE C4 C4 C 0 1 N N N 30.805 19.505 43.061 ? ? ? C4 AZE 4 AZE C5 C5 C 0 1 N N N 30.959 19.263 44.557 ? ? ? C5 AZE 5 AZE C6 C6 C 0 1 N N N 30.521 20.202 45.551 ? ? ? C6 AZE 6 AZE C7 C7 C 0 1 N N N 30.620 19.963 47.057 ? ? ? C7 AZE 7 AZE C8 C8 C 0 1 N N N 31.714 19.645 47.743 ? ? ? C8 AZE 8 AZE C9 C9 C 0 1 N N N 31.758 19.548 49.099 ? ? ? C9 AZE 9 AZE C10 C10 C 0 1 N N N 33.267 19.273 49.594 ? ? ? C10 AZE 10 AZE C11 C11 C 0 1 N N N 33.407 19.210 51.045 ? ? ? C11 AZE 11 AZE C12 C12 C 0 1 N N N 34.702 18.881 51.257 ? ? ? C12 AZE 12 AZE C13 C13 C 0 1 N N N 35.115 18.811 52.666 ? ? ? C13 AZE 13 AZE C14 C14 C 0 1 N N N 36.419 18.278 52.709 ? ? ? C14 AZE 14 AZE C15 C15 C 0 1 N N N 36.859 18.189 54.088 ? ? ? C15 AZE 15 AZE C16 C16 C 0 1 N N N 28.184 21.606 45.835 ? ? ? C16 AZE 16 AZE C17 C17 C 0 1 N N N 30.645 22.537 45.349 ? ? ? C17 AZE 17 AZE C18 C18 C 0 1 N N N 31.772 17.920 44.803 ? ? ? C18 AZE 18 AZE C19 C19 C 0 1 N N N 30.707 20.031 49.842 ? ? ? C19 AZE 19 AZE C20 C20 C 0 1 N N N 33.962 19.113 53.579 ? ? ? C20 AZE 20 AZE H21 1H2 H 0 1 N N N 28.483 21.264 43.324 ? ? ? H21 AZE 21 AZE H22 2H2 H 0 1 N N N 29.523 22.627 43.265 ? ? ? H22 AZE 22 AZE H31 1H3 H 0 1 N N N 30.052 20.848 41.720 ? ? ? H31 AZE 23 AZE H32 2H3 H 0 1 N N N 31.374 21.428 42.681 ? ? ? H32 AZE 24 AZE H41 1H4 H 0 1 N N N 30.088 18.780 42.608 ? ? ? H41 AZE 25 AZE H42 2H4 H 0 1 N N N 31.728 19.211 42.509 ? ? ? H42 AZE 26 AZE H7 H7 H 0 1 N N N 29.770 20.030 47.757 ? ? ? H7 AZE 27 AZE H8 H8 H 0 1 N N N 32.629 19.452 47.158 ? ? ? H8 AZE 28 AZE H10 H10 H 0 1 N N N 34.164 19.134 48.967 ? ? ? H10 AZE 29 AZE H11 H11 H 0 1 N N N 32.664 19.381 51.842 ? ? ? H11 AZE 30 AZE H12 H12 H 0 1 N N N 35.346 18.691 50.382 ? ? ? H12 AZE 31 AZE H14 H14 H 0 1 N N N 36.995 17.981 51.816 ? ? ? H14 AZE 32 AZE H151 1H15 H 0 0 N N N 37.890 17.767 54.122 ? ? ? H151 AZE 33 AZE H152 2H15 H 0 0 N N N 36.785 19.167 54.617 ? ? ? H152 AZE 34 AZE H153 3H15 H 0 0 N N N 36.146 17.611 54.721 ? ? ? H153 AZE 35 AZE H161 1H16 H 0 0 N N N 28.333 21.539 46.937 ? ? ? H161 AZE 36 AZE H162 2H16 H 0 0 N N N 27.634 22.527 45.529 ? ? ? H162 AZE 37 AZE H163 3H16 H 0 0 N N N 27.448 20.859 45.454 ? ? ? H163 AZE 38 AZE H171 1H17 H 0 0 N N N 30.794 22.470 46.451 ? ? ? H171 AZE 39 AZE H172 2H17 H 0 0 N N N 31.586 22.507 44.751 ? ? ? H172 AZE 40 AZE H173 3H17 H 0 0 N N N 30.309 23.536 44.986 ? ? ? H173 AZE 41 AZE H181 1H18 H 0 0 N N N 31.884 17.742 45.898 ? ? ? H181 AZE 42 AZE H182 2H18 H 0 0 N N N 31.310 17.048 44.282 ? ? ? H182 AZE 43 AZE H183 3H18 H 0 0 N N N 32.754 17.921 44.275 ? ? ? H183 AZE 44 AZE H191 1H19 H 0 0 N N N 30.743 19.951 50.953 ? ? ? H191 AZE 45 AZE H192 2H19 H 0 0 N N N 30.534 21.097 49.565 ? ? ? H192 AZE 46 AZE H193 3H19 H 0 0 N N N 29.765 19.555 49.480 ? ? ? H193 AZE 47 AZE H201 1H20 H 0 0 N N N 34.275 19.059 54.647 ? ? ? H201 AZE 48 AZE H202 2H20 H 0 0 N N N 33.490 20.094 53.336 ? ? ? H202 AZE 49 AZE H203 3H20 H 0 0 N N N 33.089 18.450 53.372 ? ? ? H203 AZE 50 # # 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 AZE C1 C2 SING N N 1 AZE C1 C6 SING N N 2 AZE C1 C16 SING N N 3 AZE C1 C17 SING N N 4 AZE C2 C3 SING N N 5 AZE C2 H21 SING N N 6 AZE C2 H22 SING N N 7 AZE C3 C4 SING N N 8 AZE C3 H31 SING N N 9 AZE C3 H32 SING N N 10 AZE C4 C5 SING N N 11 AZE C4 H41 SING N N 12 AZE C4 H42 SING N N 13 AZE C5 C6 DOUB N N 14 AZE C5 C18 SING N N 15 AZE C6 C7 SING N N 16 AZE C7 C8 DOUB N E 17 AZE C7 H7 SING N N 18 AZE C8 C9 SING N N 19 AZE C8 H8 SING N N 20 AZE C9 C10 DOUB N E 21 AZE C9 C19 SING N N 22 AZE C10 C11 SING N N 23 AZE C10 H10 SING N N 24 AZE C11 C12 DOUB N E 25 AZE C11 H11 SING N N 26 AZE C12 C13 SING N N 27 AZE C12 H12 SING N N 28 AZE C13 C14 DOUB N E 29 AZE C13 C20 SING N N 30 AZE C14 C15 SING N N 31 AZE C14 H14 SING N N 32 AZE C15 H151 SING N N 33 AZE C15 H152 SING N N 34 AZE C15 H153 SING N N 35 AZE C16 H161 SING N N 36 AZE C16 H162 SING N N 37 AZE C16 H163 SING N N 38 AZE C17 H171 SING N N 39 AZE C17 H172 SING N N 40 AZE C17 H173 SING N N 41 AZE C18 H181 SING N N 42 AZE C18 H182 SING N N 43 AZE C18 H183 SING N N 44 AZE C19 H191 SING N N 45 AZE C19 H192 SING N N 46 AZE C19 H193 SING N N 47 AZE C20 H201 SING N N 48 AZE C20 H202 SING N N 49 AZE C20 H203 SING N N 50 # # 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 AZE SMILES ACDLabs 10.04 "C(/C1=C(CCCC1(C)C)C)=C\C(=C\C=C\C(=C\C)C)C" AZE SMILES_CANONICAL CACTVS 3.341 "C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" AZE SMILES CACTVS 3.341 "CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C" AZE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(CCCC1(C)C)C" AZE SMILES "OpenEye OEToolkits" 1.5.0 "CC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C" AZE InChI InChI 1.03 "InChI=1S/C20H30/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-11,13-14H,9,12,15H2,1-6H3/b10-8+,14-13+,16-7+,17-11+" AZE InChIKey InChI 1.03 IDMGVRDNZFQORW-JWBAUCAFSA-N # # 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 AZE "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraen-1-yl]-1,3,3-trimethylcyclohexene" AZE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-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 AZE "Create component" 1999-07-08 RCSB AZE "Modify descriptor" 2011-06-04 RCSB ##