data_LU8 # _chem_comp.id LU8 _chem_comp.name "4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H32 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-05 _chem_comp.pdbx_modified_date 2019-09-13 _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 432.555 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LU8 _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 6SRH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 LU8 C10 C1 C 0 1 Y N N -32.226 22.893 14.480 0.252 -1.861 -0.498 C10 LU8 1 LU8 C13 C2 C 0 1 Y N N -35.418 21.047 15.471 3.790 -1.848 0.774 C13 LU8 2 LU8 C15 C3 C 0 1 N N N -37.679 21.790 16.168 5.678 -0.225 0.526 C15 LU8 3 LU8 C17 C4 C 0 1 N N N -40.139 22.039 15.596 7.119 1.580 1.475 C17 LU8 4 LU8 C20 C5 C 0 1 N N N -39.209 23.286 17.496 7.851 0.417 -0.522 C20 LU8 5 LU8 C21 C6 C 0 1 N N N -37.932 22.461 17.515 6.430 -0.076 -0.800 C21 LU8 6 LU8 C22 C7 C 0 1 Y N N -35.827 23.401 15.597 3.431 0.145 -0.512 C22 LU8 7 LU8 C24 C8 C 0 1 Y N N -31.092 22.128 14.804 -0.807 -0.979 -0.275 C24 LU8 8 LU8 C26 C9 C 0 1 Y N N -28.545 20.413 14.197 -4.306 -0.929 0.517 C26 LU8 9 LU8 C01 C10 C 0 1 N N N -25.306 23.586 16.363 -3.355 3.106 -2.202 C01 LU8 10 LU8 C03 C11 C 0 1 Y N N -26.351 21.668 15.335 -4.403 1.547 -0.744 C03 LU8 11 LU8 C04 C12 C 0 1 Y N N -27.520 22.393 15.096 -3.318 0.712 -0.950 C04 LU8 12 LU8 C05 C13 C 0 1 Y N N -28.619 21.766 14.532 -3.266 -0.529 -0.319 C05 LU8 13 LU8 C06 C14 C 0 1 Y N N -29.866 22.521 14.263 -2.103 -1.425 -0.538 C06 LU8 14 LU8 C07 C15 C 0 1 Y N N -29.799 23.636 13.430 -2.289 -2.723 -1.011 C07 LU8 15 LU8 C09 C16 C 0 1 Y N N -32.068 23.987 13.631 -0.023 -3.141 -0.977 C09 LU8 16 LU8 C11 C17 C 0 1 Y N N -33.626 22.605 14.951 1.650 -1.440 -0.235 C11 LU8 17 LU8 C12 C18 C 0 1 Y N N -34.111 21.299 15.065 2.490 -2.244 0.532 C12 LU8 18 LU8 C14 C19 C 0 1 Y N N -36.287 22.094 15.736 4.259 -0.655 0.255 C14 LU8 19 LU8 C16 C20 C 0 1 N N N -38.699 22.240 15.125 5.675 1.121 1.256 C16 LU8 20 LU8 C19 C21 C 0 1 N N N -40.534 21.300 17.837 9.139 2.279 0.338 C19 LU8 21 LU8 C23 C22 C 0 1 Y N N -34.515 23.650 15.199 2.131 -0.244 -0.764 C23 LU8 22 LU8 C25 C23 C 0 1 N N N -31.143 20.925 15.730 -0.557 0.415 0.238 C25 LU8 23 LU8 C27 C24 C 0 1 Y N N -27.375 19.706 14.450 -5.390 -0.093 0.721 C27 LU8 24 LU8 C29 C25 C 0 1 N N N -28.174 17.743 13.266 -6.287 -1.767 2.152 C29 LU8 25 LU8 C30 C26 C 0 1 Y N N -26.296 20.324 15.030 -5.441 1.146 0.091 C30 LU8 26 LU8 C32 C27 C 0 1 N N N -24.095 19.750 14.335 -6.420 2.889 1.381 C32 LU8 27 LU8 N08 N1 N 0 1 Y N N -30.890 24.346 13.127 -1.262 -3.524 -1.209 N08 LU8 28 LU8 N18 N2 N 0 1 N N N -40.333 22.482 16.987 7.795 1.708 0.177 N18 LU8 29 LU8 O02 O1 O 0 1 N N N -25.234 22.235 15.905 -4.455 2.759 -1.359 O02 LU8 30 LU8 O28 O2 O 0 1 N N N -27.247 18.374 14.155 -6.405 -0.482 1.538 O28 LU8 31 LU8 O31 O3 O 0 1 N N N -25.156 19.608 15.258 -6.507 1.968 0.293 O31 LU8 32 LU8 H131 H1 H 0 0 N N N -35.758 20.028 15.580 4.440 -2.469 1.372 H131 LU8 33 LU8 H151 H2 H 0 0 N N N -37.778 20.703 16.300 6.174 -0.974 1.144 H151 LU8 34 LU8 H171 H3 H 0 0 N N N -40.810 22.616 14.943 7.121 2.545 1.982 H171 LU8 35 LU8 H172 H4 H 0 0 N N N -40.389 20.970 15.526 7.644 0.847 2.087 H172 LU8 36 LU8 H201 H5 H 0 0 N N N -39.065 24.161 16.845 8.373 -0.310 0.100 H201 LU8 37 LU8 H202 H6 H 0 0 N N N -39.438 23.623 18.518 8.385 0.538 -1.464 H202 LU8 38 LU8 H212 H7 H 0 0 N N N -38.019 21.685 18.290 6.472 -1.041 -1.304 H212 LU8 39 LU8 H211 H8 H 0 0 N N N -37.084 23.121 17.751 5.912 0.644 -1.433 H211 LU8 40 LU8 H221 H9 H 0 0 N N N -36.492 24.228 15.799 3.803 1.076 -0.915 H221 LU8 41 LU8 H261 H10 H 0 0 N N N -29.391 19.918 13.744 -4.268 -1.893 1.003 H261 LU8 42 LU8 H011 H11 H 0 0 N N N -24.336 23.882 16.788 -3.522 4.095 -2.629 H011 LU8 43 LU8 H012 H12 H 0 0 N N N -25.553 24.247 15.519 -2.436 3.113 -1.616 H012 LU8 44 LU8 H013 H13 H 0 0 N N N -26.085 23.670 17.135 -3.268 2.374 -3.005 H013 LU8 45 LU8 H041 H14 H 0 0 N N N -27.567 23.441 15.351 -2.513 1.023 -1.599 H041 LU8 46 LU8 H071 H15 H 0 0 N N N -28.845 23.933 13.020 -3.289 -3.077 -1.218 H071 LU8 47 LU8 H091 H16 H 0 0 N N N -32.940 24.569 13.371 0.790 -3.830 -1.153 H091 LU8 48 LU8 H121 H17 H 0 0 N N N -33.459 20.470 14.834 2.124 -3.176 0.938 H121 LU8 49 LU8 H162 H18 H 0 0 N N N -38.544 21.658 14.205 5.146 1.860 0.655 H162 LU8 50 LU8 H161 H19 H 0 0 N N N -38.542 23.308 14.915 5.179 1.011 2.220 H161 LU8 51 LU8 H191 H20 H 0 0 N N N -40.680 21.618 18.880 9.735 1.630 0.980 H191 LU8 52 LU8 H192 H21 H 0 0 N N N -41.422 20.749 17.494 9.617 2.362 -0.638 H192 LU8 53 LU8 H193 H22 H 0 0 N N N -39.650 20.648 17.773 9.062 3.267 0.791 H193 LU8 54 LU8 H231 H23 H 0 0 N N N -34.181 24.670 15.081 1.487 0.379 -1.366 H231 LU8 55 LU8 H251 H24 H 0 0 N N N -30.984 21.253 16.768 -0.394 1.088 -0.604 H251 LU8 56 LU8 H252 H25 H 0 0 N N N -32.126 20.439 15.646 -1.422 0.752 0.810 H252 LU8 57 LU8 H253 H26 H 0 0 N N N -30.356 20.211 15.447 0.324 0.415 0.878 H253 LU8 58 LU8 H291 H27 H 0 0 N N N -27.910 16.681 13.154 -6.221 -2.534 1.380 H291 LU8 59 LU8 H292 H28 H 0 0 N N N -29.191 17.826 13.677 -5.388 -1.794 2.769 H292 LU8 60 LU8 H293 H29 H 0 0 N N N -28.134 18.237 12.284 -7.161 -1.954 2.776 H293 LU8 61 LU8 H323 H30 H 0 0 N N N -23.250 19.118 14.646 -6.294 2.339 2.314 H323 LU8 62 LU8 H321 H31 H 0 0 N N N -24.435 19.441 13.335 -5.565 3.549 1.231 H321 LU8 63 LU8 H322 H32 H 0 0 N N N -23.774 20.802 14.304 -7.333 3.482 1.430 H322 LU8 64 # # 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 LU8 N08 C07 DOUB Y N 1 LU8 N08 C09 SING Y N 2 LU8 C29 O28 SING N N 3 LU8 C07 C06 SING Y N 4 LU8 C09 C10 DOUB Y N 5 LU8 O28 C27 SING N N 6 LU8 C26 C27 DOUB Y N 7 LU8 C26 C05 SING Y N 8 LU8 C06 C05 SING N N 9 LU8 C06 C24 DOUB Y N 10 LU8 C32 O31 SING N N 11 LU8 C27 C30 SING Y N 12 LU8 C10 C24 SING Y N 13 LU8 C10 C11 SING N N 14 LU8 C05 C04 DOUB Y N 15 LU8 C24 C25 SING N N 16 LU8 C11 C12 DOUB Y N 17 LU8 C11 C23 SING Y N 18 LU8 C30 O31 SING N N 19 LU8 C30 C03 DOUB Y N 20 LU8 C12 C13 SING Y N 21 LU8 C04 C03 SING Y N 22 LU8 C16 C17 SING N N 23 LU8 C16 C15 SING N N 24 LU8 C23 C22 DOUB Y N 25 LU8 C03 O02 SING N N 26 LU8 C13 C14 DOUB Y N 27 LU8 C17 N18 SING N N 28 LU8 C22 C14 SING Y N 29 LU8 C14 C15 SING N N 30 LU8 O02 C01 SING N N 31 LU8 C15 C21 SING N N 32 LU8 N18 C20 SING N N 33 LU8 N18 C19 SING N N 34 LU8 C20 C21 SING N N 35 LU8 C13 H131 SING N N 36 LU8 C15 H151 SING N N 37 LU8 C17 H171 SING N N 38 LU8 C17 H172 SING N N 39 LU8 C20 H201 SING N N 40 LU8 C20 H202 SING N N 41 LU8 C21 H212 SING N N 42 LU8 C21 H211 SING N N 43 LU8 C22 H221 SING N N 44 LU8 C26 H261 SING N N 45 LU8 C01 H011 SING N N 46 LU8 C01 H012 SING N N 47 LU8 C01 H013 SING N N 48 LU8 C04 H041 SING N N 49 LU8 C07 H071 SING N N 50 LU8 C09 H091 SING N N 51 LU8 C12 H121 SING N N 52 LU8 C16 H162 SING N N 53 LU8 C16 H161 SING N N 54 LU8 C19 H191 SING N N 55 LU8 C19 H192 SING N N 56 LU8 C19 H193 SING N N 57 LU8 C23 H231 SING N N 58 LU8 C25 H251 SING N N 59 LU8 C25 H252 SING N N 60 LU8 C25 H253 SING N N 61 LU8 C29 H291 SING N N 62 LU8 C29 H292 SING N N 63 LU8 C29 H293 SING N N 64 LU8 C32 H323 SING N N 65 LU8 C32 H321 SING N N 66 LU8 C32 H322 SING N N 67 # # 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 LU8 InChI InChI 1.03 "InChI=1S/C27H32N2O3/c1-18-23(21-8-6-19(7-9-21)20-10-12-29(2)13-11-20)16-28-17-24(18)22-14-25(30-3)27(32-5)26(15-22)31-4/h6-9,14-17,20H,10-13H2,1-5H3" LU8 InChIKey InChI 1.03 CNEAZWBYXISKKK-UHFFFAOYSA-N LU8 SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)C4CCN(C)CC4" LU8 SMILES CACTVS 3.385 "COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)C4CCN(C)CC4" LU8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3)C4CCN(CC4)C" LU8 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3)C4CCN(CC4)C" # _pdbx_chem_comp_identifier.comp_id LU8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LU8 "Create component" 2019-09-05 EBI LU8 "Initial release" 2019-09-18 RCSB ##