data_NE6 # _chem_comp.id NE6 _chem_comp.name "methyl [(1E,5R)-5-{(3S)-3-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl}hexylidene]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H31 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-25 _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 417.495 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NE6 _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 3DXJ _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 NE6 O1 O1 O 0 1 N N N 163.881 -30.225 43.733 -0.029 -0.068 -0.360 O1 NE6 1 NE6 C2 C2 C 0 1 N N N 164.773 -29.168 43.656 0.850 0.638 -1.107 C2 NE6 2 NE6 C3 C3 C 0 1 N N S 164.177 -27.813 43.452 1.797 1.562 -0.365 C3 NE6 3 NE6 O2 O2 O 0 1 N N N 165.989 -29.355 43.757 0.880 0.537 -2.310 O2 NE6 4 NE6 C4 C4 C 0 1 N N N 162.803 -27.674 43.345 0.974 2.324 0.651 C4 NE6 5 NE6 C5 C5 C 0 1 N N N 161.914 -28.821 43.433 -0.257 1.783 1.071 C5 NE6 6 NE6 C6 C6 C 0 1 N N N 162.449 -30.064 43.624 -0.722 0.629 0.562 C6 NE6 7 NE6 C7 C7 C 0 1 N N R 161.689 -31.386 43.750 -2.053 0.102 1.034 C7 NE6 8 NE6 C8 C8 C 0 1 N N N 160.488 -31.467 42.785 -1.860 -1.278 1.666 C8 NE6 9 NE6 C9 C9 C 0 1 N N N 161.182 -31.635 45.201 -3.008 -0.011 -0.156 C9 NE6 10 NE6 C10 C10 C 0 1 N N N 162.009 -32.674 46.007 -4.394 -0.427 0.340 C10 NE6 11 NE6 C11 C11 C 0 1 N N N 161.321 -33.031 47.307 -5.349 -0.540 -0.850 C11 NE6 12 NE6 C12 C12 C 0 1 N N N 161.673 -34.059 48.100 -6.714 -0.950 -0.361 C12 NE6 13 NE6 C13 C13 C 0 1 N N N 161.261 -35.332 50.152 -8.972 -0.596 -0.219 C13 NE6 14 NE6 C14 C14 C 0 1 N N N 160.608 -36.352 52.292 -11.333 -0.303 -0.021 C14 NE6 15 NE6 C15 C15 C 0 1 N N N 165.076 -26.627 43.367 2.859 0.753 0.335 C15 NE6 16 NE6 C16 C16 C 0 1 N N N 165.885 -26.260 44.604 4.062 0.446 -0.329 C16 NE6 17 NE6 C17 C17 C 0 1 N N N 167.373 -26.225 44.334 4.288 0.927 -1.740 C17 NE6 18 NE6 C18 C18 C 0 1 N N N 165.244 -26.016 45.787 5.019 -0.282 0.301 C18 NE6 19 NE6 C19 C19 C 0 1 N N N 165.830 -25.655 47.081 6.267 -0.600 -0.388 C19 NE6 20 NE6 C20 C20 C 0 1 N N N 165.161 -25.425 48.254 7.208 -1.317 0.233 C20 NE6 21 NE6 C21 C21 C 0 1 N N N 163.672 -25.503 48.447 6.983 -1.797 1.643 C21 NE6 22 NE6 C22 C22 C 0 1 N N N 165.926 -25.063 49.525 8.496 -1.645 -0.478 C22 NE6 23 NE6 C23 C23 C 0 1 N N N 165.693 -23.613 49.972 9.560 -0.608 -0.111 C23 NE6 24 NE6 C24 C24 C 0 1 N N N 166.456 -23.303 51.244 10.867 -0.942 -0.832 C24 NE6 25 NE6 N12 N12 N 0 1 N N N 160.989 -34.307 49.261 -7.751 -0.230 -0.656 N12 NE6 26 NE6 O14 O14 O 0 1 N N N 160.441 -35.378 51.241 -10.050 0.152 -0.526 O14 NE6 27 NE6 O13 O13 O 0 1 N N N 162.161 -36.163 50.020 -9.101 -1.602 0.451 O13 NE6 28 NE6 O4 O4 O 0 1 N N N 162.171 -26.463 43.153 1.369 3.383 1.096 O4 NE6 29 NE6 O15 O15 O 0 1 N N N 165.172 -25.974 42.327 2.677 0.366 1.472 O15 NE6 30 NE6 H3 H3 H 0 1 N N N 163.439 -27.014 43.286 2.261 2.257 -1.064 H3 NE6 31 NE6 H5 H5 H 0 1 N N N 160.845 -28.692 43.349 -0.838 2.306 1.817 H5 NE6 32 NE6 H7 H7 H 0 1 N N N 162.416 -32.166 43.482 -2.473 0.785 1.773 H7 NE6 33 NE6 H8 H8 H 0 1 N N N 159.553 -31.486 43.364 -1.440 -1.960 0.927 H8 NE6 34 NE6 H8A H8A H 0 1 N N N 160.491 -30.589 42.122 -1.179 -1.197 2.514 H8A NE6 35 NE6 H8B H8B H 0 1 N N N 160.564 -32.383 42.181 -2.822 -1.659 2.007 H8B NE6 36 NE6 H9 H9 H 0 1 N N N 161.227 -30.678 45.741 -3.076 0.953 -0.660 H9 NE6 37 NE6 H9A H9A H 0 1 N N N 160.165 -32.044 45.112 -2.632 -0.760 -0.853 H9A NE6 38 NE6 H10 H10 H 0 1 N N N 162.123 -33.586 45.402 -4.326 -1.391 0.844 H10 NE6 39 NE6 H10A H10A H 0 0 N N N 162.990 -32.235 46.240 -4.770 0.322 1.038 H10A NE6 40 NE6 H11 H11 H 0 1 N N N 161.437 -32.138 47.939 -5.417 0.424 -1.354 H11 NE6 41 NE6 H11A H11A H 0 0 N N N 160.340 -33.369 46.943 -4.973 -1.289 -1.547 H11A NE6 42 NE6 H12 H12 H 0 1 N N N 162.501 -34.693 47.819 -6.829 -1.843 0.235 H12 NE6 43 NE6 H14 H14 H 0 1 N N N 160.651 -37.360 51.855 -12.114 0.388 -0.339 H14 NE6 44 NE6 H14A H14A H 0 0 N N N 161.543 -36.148 52.835 -11.546 -1.297 -0.414 H14A NE6 45 NE6 H14B H14B H 0 0 N N N 159.758 -36.290 52.988 -11.303 -0.340 1.068 H14B NE6 46 NE6 H17 H17 H 0 1 N N N 167.549 -26.217 43.248 4.763 1.907 -1.718 H17 NE6 47 NE6 H17A H17A H 0 0 N N N 167.806 -25.319 44.783 4.933 0.222 -2.264 H17A NE6 48 NE6 H17B H17B H 0 0 N N N 167.846 -27.115 44.775 3.331 0.997 -2.257 H17B NE6 49 NE6 H18 H18 H 0 1 N N N 164.168 -26.100 45.765 4.857 -0.626 1.312 H18 NE6 50 NE6 H19 H19 H 0 1 N N N 166.905 -25.560 47.113 6.429 -0.256 -1.398 H19 NE6 51 NE6 H21 H21 H 0 1 N N N 163.442 -25.522 49.522 6.508 -2.778 1.622 H21 NE6 52 NE6 H21A H21A H 0 0 N N N 163.196 -24.625 47.986 7.939 -1.867 2.161 H21A NE6 53 NE6 H21B H21B H 0 0 N N N 163.289 -26.419 47.974 6.337 -1.092 2.168 H21B NE6 54 NE6 H22 H22 H 0 1 N N N 165.592 -25.732 50.332 8.835 -2.636 -0.176 H22 NE6 55 NE6 H22A H22A H 0 0 N N N 166.999 -25.175 49.309 8.331 -1.630 -1.555 H22A NE6 56 NE6 H23 H23 H 0 1 N N N 166.036 -22.935 49.176 9.221 0.383 -0.413 H23 NE6 57 NE6 H23A H23A H 0 0 N N N 164.619 -23.475 50.166 9.725 -0.623 0.966 H23A NE6 58 NE6 H24 H24 H 0 1 N N N 167.530 -23.228 51.019 11.625 -0.203 -0.571 H24 NE6 59 NE6 H24A H24A H 0 0 N N N 166.101 -22.349 51.661 11.206 -1.933 -0.530 H24A NE6 60 NE6 H24B H24B H 0 0 N N N 166.290 -24.107 51.976 10.702 -0.927 -1.910 H24B NE6 61 # 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 NE6 C6 O1 SING N N 1 NE6 C2 O1 SING N N 2 NE6 C3 C2 SING N N 3 NE6 C2 O2 DOUB N N 4 NE6 C4 C3 SING N N 5 NE6 C15 C3 SING N N 6 NE6 C3 H3 SING N N 7 NE6 O4 C4 DOUB N N 8 NE6 C4 C5 SING N N 9 NE6 C5 C6 DOUB N N 10 NE6 C5 H5 SING N N 11 NE6 C6 C7 SING N N 12 NE6 C8 C7 SING N N 13 NE6 C7 C9 SING N N 14 NE6 C7 H7 SING N N 15 NE6 C8 H8 SING N N 16 NE6 C8 H8A SING N N 17 NE6 C8 H8B SING N N 18 NE6 C9 C10 SING N N 19 NE6 C9 H9 SING N N 20 NE6 C9 H9A SING N N 21 NE6 C10 C11 SING N N 22 NE6 C10 H10 SING N N 23 NE6 C10 H10A SING N N 24 NE6 C11 C12 SING N N 25 NE6 C11 H11 SING N N 26 NE6 C11 H11A SING N N 27 NE6 C12 N12 DOUB N N 28 NE6 C12 H12 SING N N 29 NE6 N12 C13 SING N N 30 NE6 O13 C13 DOUB N N 31 NE6 C13 O14 SING N N 32 NE6 O14 C14 SING N N 33 NE6 C14 H14 SING N E 34 NE6 C14 H14A SING N N 35 NE6 C14 H14B SING N N 36 NE6 O15 C15 DOUB N N 37 NE6 C15 C16 SING N N 38 NE6 C17 C16 SING N N 39 NE6 C16 C18 DOUB N N 40 NE6 C17 H17 SING N E 41 NE6 C17 H17A SING N N 42 NE6 C17 H17B SING N N 43 NE6 C18 C19 SING N N 44 NE6 C18 H18 SING N N 45 NE6 C19 C20 DOUB N N 46 NE6 C19 H19 SING N N 47 NE6 C20 C21 SING N N 48 NE6 C20 C22 SING N N 49 NE6 C21 H21 SING N N 50 NE6 C21 H21A SING N N 51 NE6 C21 H21B SING N N 52 NE6 C22 C23 SING N N 53 NE6 C22 H22 SING N N 54 NE6 C22 H22A SING N N 55 NE6 C23 C24 SING N N 56 NE6 C23 H23 SING N N 57 NE6 C23 H23A SING N N 58 NE6 C24 H24 SING N N 59 NE6 C24 H24A SING N N 60 NE6 C24 H24B SING N N 61 # 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 NE6 SMILES ACDLabs 10.04 "O=C(\C(=C\C=C(/C)CCC)C)C1C(=O)C=C(OC1=O)C(C)CCC\C=N\C(=O)OC" NE6 SMILES_CANONICAL CACTVS 3.341 "CCCC(/C)=C/C=C(C)/C(=O)[C@H]1C(=O)OC(=CC1=O)[C@H](C)CCCC=NC(=O)OC" NE6 SMILES CACTVS 3.341 "CCCC(C)=CC=C(C)C(=O)[CH]1C(=O)OC(=CC1=O)[CH](C)CCCC=NC(=O)OC" NE6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC/C(=C/C=C(\C)/C(=O)C1C(=O)C=C(OC1=O)[C@H](C)CCC\C=N\C(=O)OC)/C" NE6 SMILES "OpenEye OEToolkits" 1.5.0 "CCCC(=CC=C(C)C(=O)C1C(=O)C=C(OC1=O)C(C)CCCC=NC(=O)OC)C" NE6 InChI InChI 1.03 "InChI=1S/C23H31NO6/c1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5/h11-14,16,20H,6-10H2,1-5H3/b15-11+,17-12+,24-13+/t16-,20?/m1/s1" NE6 InChIKey InChI 1.03 LTDLIPXLSBMTFP-FSAISGGASA-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 NE6 "SYSTEMATIC NAME" ACDLabs 10.04 "methyl [(1E,5R)-5-{(3S)-3-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl}hexylidene]carbamate" NE6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl (NE)-N-[(5R)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4,6-dioxo-pyran-2-yl]hexylidene]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NE6 "Create component" 2008-07-25 RCSB NE6 "Modify descriptor" 2011-06-04 RCSB #