data_JLO # _chem_comp.id JLO _chem_comp.name "(2E,4E)-3-methyl-5-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)penta-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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-24 _chem_comp.pdbx_modified_date 2018-04-20 _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 JLO _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 6C7Z _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 JLO C2 C1 C 0 1 Y N N 8.097 14.903 37.524 1.459 -1.068 -0.137 C2 JLO 1 JLO C3 C2 C 0 1 Y N N 7.271 14.940 36.415 2.437 -0.075 -0.110 C3 JLO 2 JLO C4 C3 C 0 1 Y N N 6.024 14.338 36.443 2.060 1.268 -0.099 C4 JLO 3 JLO C5 C4 C 0 1 Y N N 5.608 13.680 37.588 0.731 1.608 -0.066 C5 JLO 4 JLO C6 C5 C 0 1 Y N N 6.431 13.635 38.703 -0.253 0.616 -0.063 C6 JLO 5 JLO C1 C6 C 0 1 Y N N 7.678 14.241 38.673 0.130 -0.727 -0.104 C1 JLO 6 JLO C17 C7 C 0 1 N N N 5.105 14.378 35.242 3.048 2.399 -0.147 C17 JLO 7 JLO C16 C8 C 0 1 N N N 5.862 14.871 34.021 4.486 1.906 -0.203 C16 JLO 8 JLO C15 C9 C 0 1 N N N 6.691 16.097 34.344 4.604 0.599 0.580 C15 JLO 9 JLO N1 N1 N 0 1 N N N 7.690 15.603 35.267 3.782 -0.421 -0.083 N1 JLO 10 JLO C12 C10 C 0 1 N N N 9.461 15.564 37.490 1.780 -2.535 -0.225 C12 JLO 11 JLO C13 C11 C 0 1 N N N 9.623 16.446 36.255 3.277 -2.795 -0.275 C13 JLO 12 JLO C14 C12 C 0 1 N N N 9.109 15.761 34.998 4.004 -1.730 0.545 C14 JLO 13 JLO C7 C13 C 0 1 N N N 5.970 12.912 39.902 -1.673 0.981 -0.018 C7 JLO 14 JLO C8 C14 C 0 1 N N N 4.769 12.361 39.821 -2.623 0.011 -0.015 C8 JLO 15 JLO C9 C15 C 0 1 N N N 4.213 11.576 40.931 -3.984 0.361 0.028 C9 JLO 16 JLO C10 C16 C 0 1 N N N 2.958 11.130 40.813 -4.939 -0.614 0.031 C10 JLO 17 JLO C11 C17 C 0 1 N N N 2.358 10.317 41.843 -6.296 -0.266 0.073 C11 JLO 18 JLO C18 C18 C 0 1 N N N 5.051 11.245 42.134 -4.389 1.812 0.071 C18 JLO 19 JLO H1 H1 H 0 1 N N N 4.640 13.201 37.613 0.444 2.649 -0.043 H1 JLO 20 JLO H2 H2 H 0 1 N N N 8.322 14.199 39.539 -0.623 -1.500 -0.109 H2 JLO 21 JLO H3 H3 H 0 1 N N N 4.266 15.058 35.449 2.849 3.006 -1.031 H3 JLO 22 JLO H4 H4 H 0 1 N N N 4.718 13.367 35.046 2.922 3.017 0.742 H4 JLO 23 JLO H5 H5 H 0 1 N N N 5.140 15.125 33.231 4.773 1.736 -1.240 H5 JLO 24 JLO H6 H6 H 0 1 N N N 6.529 14.071 33.666 5.145 2.655 0.238 H6 JLO 25 JLO H7 H7 H 0 1 N N N 7.162 16.502 33.436 5.645 0.276 0.598 H7 JLO 26 JLO H8 H8 H 0 1 N N N 6.073 16.875 34.815 4.248 0.750 1.599 H8 JLO 27 JLO H9 H9 H 0 1 N N N 10.236 14.784 37.477 1.361 -3.041 0.645 H9 JLO 28 JLO H10 H10 H 0 1 N N N 9.580 16.184 38.391 1.321 -2.943 -1.126 H10 JLO 29 JLO H11 H11 H 0 1 N N N 10.690 16.679 36.122 3.489 -3.781 0.140 H11 JLO 30 JLO H12 H12 H 0 1 N N N 9.060 17.379 36.408 3.619 -2.755 -1.309 H12 JLO 31 JLO H13 H13 H 0 1 N N N 9.595 14.785 34.853 5.072 -1.949 0.566 H13 JLO 32 JLO H14 H14 H 0 1 N N N 9.275 16.389 34.110 3.611 -1.719 1.562 H14 JLO 33 JLO H15 H15 H 0 1 N N N 6.576 12.836 40.793 -1.963 2.021 0.013 H15 JLO 34 JLO H16 H16 H 0 1 N N N 4.186 12.491 38.921 -2.333 -1.029 -0.046 H16 JLO 35 JLO H17 H17 H 0 1 N N N 2.385 11.382 39.933 -4.649 -1.654 -0.000 H17 JLO 36 JLO H18 H18 H 0 1 N N N 2.959 9.965 42.668 -6.586 0.774 0.104 H18 JLO 37 JLO H21 H21 H 0 1 N N N 4.455 10.655 42.846 -4.513 2.184 -0.946 H21 JLO 38 JLO H22 H22 H 0 1 N N N 5.929 10.662 41.820 -5.330 1.911 0.611 H22 JLO 39 JLO H23 H23 H 0 1 N N N 5.383 12.176 42.617 -3.616 2.389 0.578 H23 JLO 40 JLO O1 O1 O 0 1 N N N 1.144 10.018 41.785 -7.147 -1.134 0.076 O1 JLO 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 JLO C16 C15 SING N N 1 JLO C16 C17 SING N N 2 JLO C15 N1 SING N N 3 JLO C14 N1 SING N N 4 JLO C14 C13 SING N N 5 JLO C17 C4 SING N N 6 JLO N1 C3 SING N N 7 JLO C13 C12 SING N N 8 JLO C3 C4 DOUB Y N 9 JLO C3 C2 SING Y N 10 JLO C4 C5 SING Y N 11 JLO C12 C2 SING N N 12 JLO C2 C1 DOUB Y N 13 JLO C5 C6 DOUB Y N 14 JLO C1 C6 SING Y N 15 JLO C6 C7 SING N N 16 JLO C8 C7 DOUB N E 17 JLO C8 C9 SING N N 18 JLO C10 C9 DOUB N E 19 JLO C10 C11 SING N N 20 JLO C9 C18 SING N N 21 JLO C5 H1 SING N N 22 JLO C1 H2 SING N N 23 JLO C17 H3 SING N N 24 JLO C17 H4 SING N N 25 JLO C16 H5 SING N N 26 JLO C16 H6 SING N N 27 JLO C15 H7 SING N N 28 JLO C15 H8 SING N N 29 JLO C12 H9 SING N N 30 JLO C12 H10 SING N N 31 JLO C13 H11 SING N N 32 JLO C13 H12 SING N N 33 JLO C14 H13 SING N N 34 JLO C14 H14 SING N N 35 JLO C7 H15 SING N N 36 JLO C8 H16 SING N N 37 JLO C10 H17 SING N N 38 JLO C11 H18 SING N N 39 JLO C18 H21 SING N N 40 JLO C18 H22 SING N N 41 JLO C18 H23 SING N N 42 JLO C11 O1 DOUB N N 43 # 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 JLO SMILES ACDLabs 12.01 "c13cc(cc2c1N(CCC2)CCC3)[C@H]=C/C(C)=C/C=O" JLO InChI InChI 1.03 "InChI=1S/C18H21NO/c1-14(8-11-20)6-7-15-12-16-4-2-9-19-10-3-5-17(13-15)18(16)19/h6-8,11-13H,2-5,9-10H2,1H3/b7-6+,14-8+" JLO InChIKey InChI 1.03 LJFLJZQWTCHPOI-MDVYSFJGSA-N JLO SMILES_CANONICAL CACTVS 3.385 "CC(=C/C=O)\C=C\c1cc2CCCN3CCCc(c1)c23" JLO SMILES CACTVS 3.385 "CC(=CC=O)C=Cc1cc2CCCN3CCCc(c1)c23" JLO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C/C(=C\C=O)/C=C/c1cc2c3c(c1)CCCN3CCC2" JLO SMILES "OpenEye OEToolkits" 2.0.6 "CC(=CC=O)C=Cc1cc2c3c(c1)CCCN3CCC2" # 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 JLO "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,4E)-3-methyl-5-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)penta-2,4-dienal" JLO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{E},4~{E})-5-(1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8-trien-7-yl)-3-methyl-penta-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 JLO "Create component" 2018-01-24 RCSB JLO "Initial release" 2018-04-25 RCSB #