data_LEG # _chem_comp.id LEG _chem_comp.name "1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H20 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-05-29 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 216.319 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LEG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 LEG C27 C27 C 0 1 N N N 57.607 8.344 32.737 -7.117 -0.736 1.222 C27 LEG 1 LEG C24 C24 C 0 1 N N N 58.940 9.093 32.607 -6.202 -0.193 0.122 C24 LEG 2 LEG C21 C21 C 0 1 N N N 58.725 10.613 32.624 -4.742 -0.339 0.554 C21 LEG 3 LEG C18 C18 C 0 1 N N N 58.067 11.125 31.339 -3.827 0.204 -0.546 C18 LEG 4 LEG C15 C15 C 0 1 N N N 56.852 11.970 31.671 -2.367 0.058 -0.113 C15 LEG 5 LEG C14 C14 C 0 1 N N N 55.576 11.346 31.063 -1.453 0.601 -1.213 C14 LEG 6 LEG C1 C1 C 0 1 Y N N 54.327 12.091 31.486 -0.014 0.457 -0.787 C1 LEG 7 LEG C6 C6 C 0 1 Y N N 53.899 13.231 30.802 0.601 1.478 -0.083 C6 LEG 8 LEG C5 C5 C 0 1 Y N N 52.737 13.876 31.178 1.917 1.354 0.309 C5 LEG 9 LEG C2 C2 C 0 1 Y N N 53.556 11.611 32.555 0.684 -0.697 -1.095 C2 LEG 10 LEG C3 C3 C 0 1 Y N N 52.399 12.252 32.926 2.000 -0.835 -0.708 C3 LEG 11 LEG C4 C4 C 0 1 Y N N 51.961 13.400 32.232 2.629 0.194 -0.004 C4 LEG 12 LEG C11 C11 C 0 1 N N N 50.692 14.123 32.637 4.040 0.054 0.414 C11 LEG 13 LEG O13 O13 O 0 1 N N N 50.704 15.317 32.901 4.584 0.950 1.031 O13 LEG 14 LEG C12 C12 C 0 1 N N N 49.482 13.425 32.705 4.787 -1.168 0.083 C12 LEG 15 LEG C33 C33 C 0 1 N N N 48.605 13.642 33.753 6.058 -1.294 0.459 C33 LEG 16 LEG H271 1H27 H 0 0 N N N 57.389 8.165 33.800 -6.952 -0.174 2.141 H271 LEG 17 LEG H272 2H27 H 0 0 N N N 56.802 8.949 32.294 -8.157 -0.632 0.913 H272 LEG 18 LEG H273 3H27 H 0 0 N N N 57.675 7.381 32.210 -6.892 -1.789 1.395 H273 LEG 19 LEG H241 1H24 H 0 0 N N N 59.589 8.815 33.451 -6.366 -0.756 -0.798 H241 LEG 20 LEG H242 2H24 H 0 0 N N N 59.405 8.816 31.649 -6.427 0.859 -0.051 H242 LEG 21 LEG H211 1H21 H 0 0 N N N 58.073 10.864 33.474 -4.578 0.223 1.474 H211 LEG 22 LEG H212 2H21 H 0 0 N N N 59.712 11.092 32.711 -4.517 -1.391 0.727 H212 LEG 23 LEG H181 1H18 H 0 0 N N N 58.791 11.736 30.781 -3.992 -0.359 -1.465 H181 LEG 24 LEG H182 2H18 H 0 0 N N N 57.750 10.265 30.731 -4.052 1.256 -0.718 H182 LEG 25 LEG H151 1H15 H 0 0 N N N 56.740 12.027 32.764 -2.203 0.620 0.806 H151 LEG 26 LEG H152 2H15 H 0 0 N N N 56.992 12.976 31.249 -2.143 -0.994 0.060 H152 LEG 27 LEG H141 1H14 H 0 0 N N N 55.654 11.383 29.966 -1.617 0.038 -2.132 H141 LEG 28 LEG H142 2H14 H 0 0 N N N 55.496 10.310 31.424 -1.677 1.653 -1.386 H142 LEG 29 LEG H2 H2 H 0 1 N N N 53.875 10.729 33.091 0.196 -1.492 -1.640 H2 LEG 30 LEG H3 H3 H 0 1 N N N 51.820 11.874 33.756 2.544 -1.736 -0.949 H3 LEG 31 LEG H5 H5 H 0 1 N N N 52.425 14.763 30.647 2.396 2.152 0.857 H5 LEG 32 LEG H6 H6 H 0 1 N N N 54.480 13.610 29.974 0.049 2.375 0.158 H6 LEG 33 LEG H12 H12 H 0 1 N N N 49.230 12.712 31.934 4.304 -1.964 -0.465 H12 LEG 34 LEG H331 1H33 H 0 0 N N N 47.737 13.012 33.624 6.541 -0.499 1.007 H331 LEG 35 LEG H332 2H33 H 0 0 N N N 48.763 14.331 34.570 6.607 -2.193 0.215 H332 LEG 36 # 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 LEG C27 C24 SING N N 1 LEG C27 H271 SING N N 2 LEG C27 H272 SING N N 3 LEG C27 H273 SING N N 4 LEG C24 C21 SING N N 5 LEG C24 H241 SING N N 6 LEG C24 H242 SING N N 7 LEG C21 C18 SING N N 8 LEG C21 H211 SING N N 9 LEG C21 H212 SING N N 10 LEG C18 C15 SING N N 11 LEG C18 H181 SING N N 12 LEG C18 H182 SING N N 13 LEG C15 C14 SING N N 14 LEG C15 H151 SING N N 15 LEG C15 H152 SING N N 16 LEG C14 C1 SING N N 17 LEG C14 H141 SING N N 18 LEG C14 H142 SING N N 19 LEG C1 C2 SING Y N 20 LEG C1 C6 DOUB Y N 21 LEG C6 C5 SING Y N 22 LEG C6 H6 SING N N 23 LEG C5 C4 DOUB Y N 24 LEG C5 H5 SING N N 25 LEG C2 C3 DOUB Y N 26 LEG C2 H2 SING N N 27 LEG C3 C4 SING Y N 28 LEG C3 H3 SING N N 29 LEG C4 C11 SING N N 30 LEG C11 O13 DOUB N N 31 LEG C11 C12 SING N N 32 LEG C12 C33 DOUB N N 33 LEG C12 H12 SING N N 34 LEG C33 H331 SING N N 35 LEG C33 H332 SING N N 36 # 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 LEG SMILES ACDLabs 10.04 "O=C(c1ccc(cc1)CCCCCC)\C=C" LEG SMILES_CANONICAL CACTVS 3.341 "CCCCCCc1ccc(cc1)C(=O)C=C" LEG SMILES CACTVS 3.341 "CCCCCCc1ccc(cc1)C(=O)C=C" LEG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCc1ccc(cc1)C(=O)C=C" LEG SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCc1ccc(cc1)C(=O)C=C" LEG InChI InChI 1.03 "InChI=1S/C15H20O/c1-3-5-6-7-8-13-9-11-14(12-10-13)15(16)4-2/h4,9-12H,2-3,5-8H2,1H3" LEG InChIKey InChI 1.03 IINHTEWASPUCMH-UHFFFAOYSA-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 LEG "SYSTEMATIC NAME" ACDLabs 10.04 "1-(4-hexylphenyl)prop-2-en-1-one" LEG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-(4-hexylphenyl)prop-2-en-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LEG "Create component" 2007-05-29 RCSB LEG "Modify descriptor" 2011-06-04 RCSB #