data_LON # _chem_comp.id LON _chem_comp.name "(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-18 _chem_comp.pdbx_modified_date 2018-06-29 _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 371.427 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LON _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 5XKE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 LON C01 C1 C 0 1 N N N 11.358 169.962 -18.545 0.576 4.114 2.001 C01 LON 1 LON N02 N1 N 0 1 N N N 12.799 169.876 -18.424 1.403 3.172 1.235 N02 LON 2 LON C03 C2 C 0 1 N N S 13.337 169.019 -19.344 0.567 2.231 0.478 C03 LON 3 LON C04 C3 C 0 1 N N N 14.861 169.429 -19.667 0.019 2.933 -0.748 C04 LON 4 LON C05 C4 C 0 1 N N N 15.636 168.442 -20.588 -0.552 1.930 -1.746 C05 LON 5 LON C06 C5 C 0 1 Y N N 14.807 167.747 -21.587 -1.382 0.905 -1.017 C06 LON 6 LON C07 C6 C 0 1 Y N N 15.132 168.015 -23.008 -2.759 0.968 -1.064 C07 LON 7 LON C08 C7 C 0 1 Y N N 14.395 167.405 -24.023 -3.522 0.013 -0.402 C08 LON 8 LON O09 O1 O 0 1 N N N 14.725 167.672 -25.392 -4.878 0.079 -0.452 O09 LON 9 LON C10 C8 C 0 1 N N N 15.871 166.960 -25.899 -5.449 1.154 -1.200 C10 LON 10 LON C11 C9 C 0 1 Y N N 13.370 166.556 -23.714 -2.904 -1.009 0.309 C11 LON 11 LON O12 O2 O 0 1 N N N 12.607 165.949 -24.770 -3.657 -1.944 0.951 O12 LON 12 LON C13 C10 C 0 1 N N N 13.028 164.674 -25.256 -3.973 -3.133 0.225 C13 LON 13 LON C14 C11 C 0 1 Y N N 13.043 166.311 -22.382 -1.518 -1.076 0.364 C14 LON 14 LON O15 O3 O 0 1 N N N 11.950 165.404 -22.101 -0.906 -2.072 1.057 O15 LON 15 LON C16 C12 C 0 1 N N N 10.631 165.992 -22.045 -0.717 -1.865 2.459 C16 LON 16 LON C17 C13 C 0 1 Y N N 13.876 166.954 -21.270 -0.757 -0.110 -0.301 C17 LON 17 LON C18 C14 C 0 1 N N N 13.396 166.608 -19.965 0.734 -0.163 -0.226 C18 LON 18 LON C19 C15 C 0 1 N N N 14.069 165.400 -19.947 1.322 -1.373 -0.487 C19 LON 19 LON C20 C16 C 0 1 N N N 14.115 164.480 -18.940 2.606 -1.772 -0.546 C20 LON 20 LON C21 C17 C 0 1 N N N 13.968 164.700 -17.524 3.736 -1.031 -0.384 C21 LON 21 LON O22 O4 O 0 1 N N N 14.409 163.607 -16.723 4.923 -1.675 -0.502 O22 LON 22 LON C23 C18 C 0 1 N N N 13.382 162.872 -16.100 4.876 -3.074 -0.787 C23 LON 23 LON C24 C19 C 0 1 N N N 13.942 166.027 -16.816 3.774 0.331 -0.107 C24 LON 24 LON O25 O5 O 0 1 N N N 14.293 166.121 -15.651 4.889 0.835 -0.073 O25 LON 25 LON C26 C20 C 0 1 N N N 13.488 167.242 -17.506 2.731 1.180 0.131 C26 LON 26 LON C27 C21 C 0 1 N N N 13.206 167.474 -18.896 1.397 1.019 0.109 C27 LON 27 LON H1 H1 H 0 1 N N N 10.967 170.659 -17.789 1.221 4.799 2.551 H1 LON 28 LON H2 H2 H 0 1 N N N 11.096 170.325 -19.550 -0.057 4.681 1.318 H2 LON 29 LON H3 H3 H 0 1 N N N 10.917 168.967 -18.388 -0.049 3.561 2.702 H3 LON 30 LON H4 H4 H 0 1 N N N 13.028 169.551 -17.506 2.045 2.681 1.838 H4 LON 31 LON H6 H6 H 0 1 N N N 12.786 169.112 -20.291 -0.266 1.914 1.106 H6 LON 32 LON H7 H7 H 0 1 N N N 15.403 169.500 -18.713 -0.768 3.623 -0.444 H7 LON 33 LON H8 H8 H 0 1 N N N 14.851 170.414 -20.157 0.821 3.495 -1.227 H8 LON 34 LON H9 H9 H 0 1 N N N 16.112 167.682 -19.951 -1.176 2.454 -2.470 H9 LON 35 LON H10 H10 H 0 1 N N N 16.411 169.010 -21.123 0.266 1.430 -2.266 H10 LON 36 LON H11 H11 H 0 1 N N N 15.942 168.684 -23.258 -3.245 1.760 -1.615 H11 LON 37 LON H12 H12 H 0 1 N N N 16.038 167.234 -26.951 -6.536 1.089 -1.158 H12 LON 38 LON H13 H13 H 0 1 N N N 16.759 167.225 -25.306 -5.125 2.104 -0.775 H13 LON 39 LON H14 H14 H 0 1 N N N 15.691 165.877 -25.826 -5.121 1.089 -2.237 H14 LON 40 LON H15 H15 H 0 1 N N N 12.349 164.344 -26.056 -4.645 -3.753 0.818 H15 LON 41 LON H16 H16 H 0 1 N N N 14.051 164.752 -25.652 -4.458 -2.867 -0.714 H16 LON 42 LON H17 H17 H 0 1 N N N 13.008 163.944 -24.434 -3.057 -3.686 0.018 H17 LON 43 LON H18 H18 H 0 1 N N N 9.889 165.210 -21.826 -0.176 -0.933 2.619 H18 LON 44 LON H19 H19 H 0 1 N N N 10.603 166.755 -21.253 -1.687 -1.812 2.952 H19 LON 45 LON H20 H20 H 0 1 N N N 10.397 166.459 -23.013 -0.144 -2.694 2.874 H20 LON 46 LON H22 H22 H 0 1 N N N 14.626 165.155 -20.839 0.614 -2.165 -0.685 H22 LON 47 LON H24 H24 H 0 1 N N N 14.283 163.457 -19.243 2.761 -2.821 -0.748 H24 LON 48 LON H25 H25 H 0 1 N N N 13.822 162.055 -15.509 5.892 -3.465 -0.855 H25 LON 49 LON H26 H26 H 0 1 N N N 12.806 163.535 -15.438 4.342 -3.590 0.011 H26 LON 50 LON H27 H27 H 0 1 N N N 12.715 162.451 -16.867 4.360 -3.236 -1.733 H27 LON 51 LON H28 H28 H 0 1 N N N 13.343 168.099 -16.865 3.040 2.182 0.390 H28 LON 52 # 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 LON C10 O09 SING N N 1 LON O09 C08 SING N N 2 LON C13 O12 SING N N 3 LON O12 C11 SING N N 4 LON C08 C11 DOUB Y N 5 LON C08 C07 SING Y N 6 LON C11 C14 SING Y N 7 LON C07 C06 DOUB Y N 8 LON C14 O15 SING N N 9 LON C14 C17 DOUB Y N 10 LON O15 C16 SING N N 11 LON C06 C17 SING Y N 12 LON C06 C05 SING N N 13 LON C17 C18 SING N N 14 LON C05 C04 SING N N 15 LON C18 C19 DOUB N N 16 LON C18 C27 SING N N 17 LON C19 C20 SING N N 18 LON C04 C03 SING N N 19 LON C03 C27 SING N N 20 LON C03 N02 SING N N 21 LON C20 C21 DOUB N N 22 LON C27 C26 DOUB N N 23 LON C01 N02 SING N N 24 LON C21 C24 SING N N 25 LON C21 O22 SING N N 26 LON C26 C24 SING N N 27 LON C24 O25 DOUB N N 28 LON O22 C23 SING N N 29 LON C01 H1 SING N N 30 LON C01 H2 SING N N 31 LON C01 H3 SING N N 32 LON N02 H4 SING N N 33 LON C03 H6 SING N N 34 LON C04 H7 SING N N 35 LON C04 H8 SING N N 36 LON C05 H9 SING N N 37 LON C05 H10 SING N N 38 LON C07 H11 SING N N 39 LON C10 H12 SING N N 40 LON C10 H13 SING N N 41 LON C10 H14 SING N N 42 LON C13 H15 SING N N 43 LON C13 H16 SING N N 44 LON C13 H17 SING N N 45 LON C16 H18 SING N N 46 LON C16 H19 SING N N 47 LON C16 H20 SING N N 48 LON C19 H22 SING N N 49 LON C20 H24 SING N N 50 LON C23 H25 SING N N 51 LON C23 H26 SING N N 52 LON C23 H27 SING N N 53 LON C26 H28 SING N N 54 # 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 LON InChI InChI 1.03 "InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1" LON InChIKey InChI 1.03 NNJPGOLRFBJNIW-HNNXBMFYSA-N LON SMILES_CANONICAL CACTVS 3.385 "CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13" LON SMILES CACTVS 3.385 "CN[CH]1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13" LON SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN[C@H]1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC" LON SMILES "OpenEye OEToolkits" 2.0.6 "CNC1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC" # 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 LON "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(7~{S})-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5~{H}-benzo[a]heptalen-9-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 LON "Create component" 2017-05-18 PDBJ LON "Initial release" 2018-07-04 RCSB #