data_LMC # _chem_comp.id LMC _chem_comp.name "(2E,4E,6E)-3-methyl-6-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)hexa-2,4-dienal" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2E,4E,6Z)-3-methyl-6-(1,3,3-trimethylindolin-2-ylidene)hexa-2,4-dienal" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-09 _chem_comp.pdbx_modified_date 2020-06-17 _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 267.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LMC _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 3FEP _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 LMC C18 C18 C 0 1 N N N 32.694 -17.221 6.489 6.227 -0.375 -0.002 C18 LMC 1 LMC C17 C17 C 0 1 N N N 33.910 -17.471 6.950 5.134 0.491 -0.000 C17 LMC 2 LMC C16 C16 C 0 1 N N N 34.792 -18.203 6.261 3.850 -0.016 -0.001 C16 LMC 3 LMC C20 C20 C 0 1 N N N 34.448 -18.787 4.929 3.629 -1.507 -0.004 C20 LMC 4 LMC C15 C15 C 0 1 N N N 35.995 -18.405 6.795 2.755 0.851 0.000 C15 LMC 5 LMC C14 C14 C 0 1 N N N 37.070 -18.692 6.073 1.474 0.345 -0.001 C14 LMC 6 LMC C13 C13 C 0 1 N N N 38.186 -18.857 6.767 0.375 1.217 0.001 C13 LMC 7 LMC C8 C8 C 0 1 N N N 39.321 -19.697 6.332 -0.886 0.718 -0.000 C8 LMC 8 LMC C7 C7 C 0 1 N N N 39.377 -20.444 5.054 -1.278 -0.745 0.003 C7 LMC 9 LMC C11 C11 C 0 1 N N N 38.314 -21.520 4.943 -0.749 -1.444 -1.251 C11 LMC 10 LMC C10 C10 C 0 1 N N N 39.397 -19.495 3.873 -0.754 -1.436 1.264 C10 LMC 11 LMC C2 C2 C 0 1 Y N N 40.723 -21.012 5.284 -2.789 -0.724 0.000 C2 LMC 12 LMC C3 C3 C 0 1 Y N N 41.284 -20.608 6.482 -3.168 0.613 -0.004 C3 LMC 13 LMC N9 N9 N 0 1 N N N 40.406 -19.807 7.097 -2.045 1.437 0.001 N9 LMC 14 LMC C12 C12 C 0 1 N N N 40.610 -19.157 8.409 -2.101 2.901 0.004 C12 LMC 15 LMC C1 C1 C 0 1 Y N N 41.426 -21.855 4.443 -3.735 -1.724 0.002 C1 LMC 16 LMC C6 C6 C 0 1 Y N N 42.690 -22.292 4.808 -5.081 -1.402 -0.001 C6 LMC 17 LMC C5 C5 C 0 1 Y N N 43.249 -21.888 6.008 -5.471 -0.075 -0.005 C5 LMC 18 LMC C4 C4 C 0 1 Y N N 42.545 -21.043 6.846 -4.526 0.929 -0.007 C4 LMC 19 LMC O1 O1 O 0 1 N Y N 32.290 -17.739 5.219 7.358 0.072 -0.001 O1 LMC 20 LMC H18 H18 H 0 1 N N N 32.007 -16.626 7.072 6.069 -1.444 0.001 H18 LMC 21 LMC H17 H17 H 0 1 N N N 34.198 -17.072 7.911 5.292 1.560 0.002 H17 LMC 22 LMC H20 H20 H 0 1 N N N 34.363 -17.981 4.185 3.576 -1.868 1.023 H20 LMC 23 LMC H20A H20A H 0 0 N N N 35.238 -19.488 4.621 2.696 -1.736 -0.518 H20A LMC 24 LMC H15 H15 H 0 1 N N N 36.100 -18.332 7.867 2.913 1.920 0.002 H15 LMC 25 LMC H14 H14 H 0 1 N N N 37.038 -18.784 4.997 1.316 -0.724 -0.003 H14 LMC 26 LMC H13 H13 H 0 1 N N N 38.272 -18.344 7.713 0.533 2.285 0.002 H13 LMC 27 LMC H11 H11 H 0 1 N N N 38.057 -21.674 3.885 0.338 -1.368 -1.279 H11 LMC 28 LMC H11A H11A H 0 0 N N N 38.698 -22.459 5.367 -1.040 -2.494 -1.232 H11A LMC 29 LMC H11B H11B H 0 0 N N N 37.416 -21.207 5.496 -1.169 -0.967 -2.137 H11B LMC 30 LMC H10 H10 H 0 1 N N N 39.402 -18.457 4.236 -1.177 -0.954 2.145 H10 LMC 31 LMC H10A H10A H 0 0 N N N 40.300 -19.677 3.272 -1.045 -2.487 1.249 H10A LMC 32 LMC H10B H10B H 0 0 N N N 38.504 -19.662 3.253 0.333 -1.360 1.295 H10B LMC 33 LMC H12 H12 H 0 1 N N N 40.661 -19.925 9.195 -2.115 3.266 -1.023 H12 LMC 34 LMC H12A H12A H 0 0 N N N 41.550 -18.586 8.393 -3.004 3.229 0.519 H12A LMC 35 LMC H12B H12B H 0 0 N N N 39.771 -18.476 8.615 -1.226 3.297 0.519 H12B LMC 36 LMC H1 H1 H 0 1 N N N 40.992 -22.172 3.506 -3.427 -2.759 0.005 H1 LMC 37 LMC H6 H6 H 0 1 N N N 43.241 -22.951 4.153 -5.825 -2.185 0.000 H6 LMC 38 LMC H5 H5 H 0 1 N N N 44.233 -22.232 6.289 -6.522 0.175 -0.008 H5 LMC 39 LMC H4 H4 H 0 1 N N N 42.979 -20.724 7.782 -4.839 1.963 -0.011 H4 LMC 40 LMC H21 H21 H 0 1 N N N 33.489 -19.322 5.000 4.457 -1.996 -0.518 H21 LMC 41 # # 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 LMC C18 C17 SING N N 1 LMC C18 O1 DOUB N N 2 LMC C18 H18 SING N N 3 LMC C17 H17 SING N N 4 LMC C16 C17 DOUB N E 5 LMC C16 C15 SING N N 6 LMC C20 C16 SING N N 7 LMC C20 H20 SING N N 8 LMC C20 H20A SING N N 9 LMC C15 H15 SING N N 10 LMC C14 C15 DOUB N N 11 LMC C14 C13 SING N E 12 LMC C14 H14 SING N N 13 LMC C13 H13 SING N N 14 LMC C8 C13 DOUB N N 15 LMC C8 N9 SING N E 16 LMC C7 C8 SING N N 17 LMC C7 C2 SING N N 18 LMC C11 C7 SING N N 19 LMC C11 H11 SING N N 20 LMC C11 H11A SING N N 21 LMC C11 H11B SING N N 22 LMC C10 C7 SING N N 23 LMC C10 H10 SING N N 24 LMC C10 H10A SING N N 25 LMC C10 H10B SING N N 26 LMC C2 C3 SING Y N 27 LMC C3 C4 DOUB Y N 28 LMC C3 N9 SING N N 29 LMC N9 C12 SING N N 30 LMC C12 H12 SING N N 31 LMC C12 H12A SING N N 32 LMC C12 H12B SING N N 33 LMC C1 C2 DOUB Y N 34 LMC C1 C6 SING Y N 35 LMC C1 H1 SING N N 36 LMC C6 C5 DOUB Y N 37 LMC C6 H6 SING N N 38 LMC C5 C4 SING Y N 39 LMC C5 H5 SING N N 40 LMC C4 H4 SING N N 41 LMC C20 H21 SING N N 42 # # 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 LMC SMILES ACDLabs 10.04 "O=C\C=C(\C=C\C=C2\N(c1ccccc1C2(C)C)C)C" LMC SMILES_CANONICAL CACTVS 3.341 "CN1c2ccccc2C(C)(C)/C1=C\C=C\C(/C)=C/C=O" LMC SMILES CACTVS 3.341 "CN1c2ccccc2C(C)(C)C1=CC=CC(C)=CC=O" LMC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C/C(=C\C=O)/C=C/C=C/1\C(c2ccccc2N1C)(C)C" LMC SMILES "OpenEye OEToolkits" 1.5.0 "CC(=CC=O)C=CC=C1C(c2ccccc2N1C)(C)C" LMC InChI InChI 1.03 "InChI=1S/C18H21NO/c1-14(12-13-20)8-7-11-17-18(2,3)15-9-5-6-10-16(15)19(17)4/h5-13H,1-4H3/b8-7+,14-12+,17-11+" LMC InChIKey InChI 1.03 UGINWNVBXWWHCS-RZZAMGAFSA-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 LMC "SYSTEMATIC NAME" ACDLabs 10.04 "(2E,4E,6E)-3-methyl-6-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)hexa-2,4-dienal" LMC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2E,4E,6E)-3-methyl-6-(1,3,3-trimethylindol-2-ylidene)hexa-2,4-dienal" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LMC "Create component" 2008-12-09 RCSB LMC "Modify aromatic_flag" 2011-06-04 RCSB LMC "Modify descriptor" 2011-06-04 RCSB LMC "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LMC _pdbx_chem_comp_synonyms.name "(2E,4E,6Z)-3-methyl-6-(1,3,3-trimethylindolin-2-ylidene)hexa-2,4-dienal" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##