data_3E8 # _chem_comp.id 3E8 _chem_comp.name "3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H28 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-11 _chem_comp.pdbx_modified_date 2015-03-13 _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 492.572 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3E8 _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 4R1V _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 3E8 C1 C1 C 0 1 Y N N 108.006 17.626 141.386 -3.878 -2.775 0.368 C1 3E8 1 3E8 C2 C2 C 0 1 Y N N 108.236 16.392 141.982 -2.731 -2.958 -0.396 C2 3E8 2 3E8 C3 C3 C 0 1 Y N N 108.886 18.099 140.411 -4.316 -3.790 1.219 C3 3E8 3 3E8 C4 C4 C 0 1 Y N N 109.353 15.640 141.614 -2.027 -4.159 -0.311 C4 3E8 4 3E8 C5 C5 C 0 1 Y N N 110.001 17.344 140.065 -3.616 -4.978 1.301 C5 3E8 5 3E8 C6 C6 C 0 1 Y N N 110.238 16.103 140.654 -2.479 -5.169 0.541 C6 3E8 6 3E8 C7 C7 C 0 1 N N N 106.816 18.427 141.724 -4.632 -1.500 0.284 C7 3E8 7 3E8 C8 C8 C 0 1 N N N 106.069 18.268 142.992 -5.798 -1.318 1.063 C8 3E8 8 3E8 C12 C12 C 0 1 N N N 104.545 19.999 142.254 -5.947 0.842 0.078 C12 3E8 9 3E8 C15 C15 C 0 1 Y N N 105.514 23.350 140.817 -3.787 3.612 -0.130 C15 3E8 10 3E8 C16 C16 C 0 1 Y N N 107.235 22.169 139.672 -1.988 2.152 -0.733 C16 3E8 11 3E8 C17 C17 C 0 1 Y N N 106.367 24.433 140.977 -2.908 4.421 0.568 C17 3E8 12 3E8 C18 C18 C 0 1 Y N N 108.087 23.252 139.822 -1.096 2.969 -0.041 C18 3E8 13 3E8 C19 C19 C 0 1 Y N N 107.652 24.381 140.504 -1.566 4.105 0.615 C19 3E8 14 3E8 N22 N22 N 0 1 Y N N 109.918 21.899 138.924 1.176 3.411 0.675 N22 3E8 15 3E8 C23 C23 C 0 1 Y N N 111.669 24.007 139.339 2.044 1.185 -0.580 C23 3E8 16 3E8 C24 C24 C 0 1 Y N N 111.255 21.746 138.670 2.466 3.132 0.743 C24 3E8 17 3E8 O26 O26 O 0 1 N N N 113.440 22.552 138.576 4.267 1.672 0.155 O26 3E8 18 3E8 C30 C30 C 0 1 N N N 116.095 21.685 138.232 6.637 -0.913 -1.192 C30 3E8 19 3E8 C31 C31 C 0 1 N N N 115.716 21.827 140.681 6.506 0.033 1.114 C31 3E8 20 3E8 C32 C32 C 0 1 N N N 117.506 21.126 138.515 8.135 -1.138 -0.975 C32 3E8 21 3E8 C33 C33 C 0 1 N N N 117.123 21.257 140.976 8.007 -0.220 1.264 C33 3E8 22 3E8 C35 C35 C 0 1 N N N 118.918 19.885 140.045 9.800 -1.737 0.677 C35 3E8 23 3E8 C36 C36 C 0 1 N N N 109.553 14.366 142.219 -0.845 -4.356 -1.095 C36 3E8 24 3E8 N37 N37 N 0 1 N N N 109.644 13.303 142.672 0.093 -4.512 -1.717 N37 3E8 25 3E8 N9 N9 N 0 1 N N N 106.405 19.287 140.836 -4.211 -0.543 -0.510 N9 3E8 26 3E8 N11 N11 N 0 1 N N N 105.270 20.057 141.088 -4.826 0.578 -0.619 N11 3E8 27 3E8 O27 O27 O 0 1 N N N 103.570 20.711 142.405 -6.510 1.918 -0.048 O27 3E8 28 3E8 C10 C10 C 0 1 N N N 104.985 19.020 143.243 -6.465 -0.133 0.959 C10 3E8 29 3E8 C13 C13 C 0 1 N N N 105.001 21.017 140.013 -4.294 1.598 -1.526 C13 3E8 30 3E8 C14 C14 C 0 1 Y N N 105.933 22.209 140.161 -3.328 2.480 -0.779 C14 3E8 31 3E8 C20 C20 C 0 1 Y N N 109.477 23.122 139.402 0.345 2.620 0.011 C20 3E8 32 3E8 C25 C25 C 0 1 Y N N 112.127 22.782 138.874 2.947 1.991 0.107 C25 3E8 33 3E8 N21 N21 N 0 1 Y N N 110.335 24.165 139.623 0.768 1.526 -0.606 N21 3E8 34 3E8 C28 C28 C 0 1 N N N 114.461 23.378 139.107 4.673 0.483 -0.526 C28 3E8 35 3E8 C29 C29 C 0 1 N N N 115.771 22.632 139.375 6.181 0.290 -0.361 C29 3E8 36 3E8 N34 N34 N 0 1 N N N 117.562 20.432 139.826 8.394 -1.379 0.450 N34 3E8 37 3E8 H1 H1 H 0 1 N N N 107.552 16.016 142.728 -2.386 -2.173 -1.053 H1 3E8 38 3E8 H2 H2 H 0 1 N N N 108.702 19.047 139.928 -5.204 -3.646 1.816 H2 3E8 39 3E8 H3 H3 H 0 1 N N N 110.694 17.725 139.329 -3.959 -5.760 1.962 H3 3E8 40 3E8 H4 H4 H 0 1 N N N 111.096 15.513 140.367 -1.936 -6.100 0.609 H4 3E8 41 3E8 H5 H5 H 0 1 N N N 106.398 17.542 143.721 -6.152 -2.097 1.722 H5 3E8 42 3E8 H6 H6 H 0 1 N N N 104.510 23.400 141.211 -4.837 3.863 -0.164 H6 3E8 43 3E8 H7 H7 H 0 1 N N N 107.587 21.281 139.168 -1.630 1.270 -1.245 H7 3E8 44 3E8 H8 H8 H 0 1 N N N 106.016 25.323 141.478 -3.273 5.301 1.076 H8 3E8 45 3E8 H9 H9 H 0 1 N N N 108.323 25.213 140.661 -0.880 4.737 1.160 H9 3E8 46 3E8 H10 H10 H 0 1 N N N 112.356 24.829 139.476 2.382 0.292 -1.085 H10 3E8 47 3E8 H11 H11 H 0 1 N N N 111.625 20.799 138.305 3.139 3.781 1.285 H11 3E8 48 3E8 H12 H12 H 0 1 N N N 116.086 22.227 137.275 6.448 -0.718 -2.248 H12 3E8 49 3E8 H13 H13 H 0 1 N N N 115.361 20.866 138.197 6.087 -1.800 -0.881 H13 3E8 50 3E8 H14 H14 H 0 1 N N N 115.403 22.483 141.506 5.953 -0.840 1.461 H14 3E8 51 3E8 H15 H15 H 0 1 N N N 114.997 21.001 140.576 6.222 0.903 1.706 H15 3E8 52 3E8 H16 H16 H 0 1 N N N 117.774 20.413 137.721 8.460 -2.002 -1.554 H16 3E8 53 3E8 H17 H17 H 0 1 N N N 118.226 21.958 138.520 8.686 -0.255 -1.299 H17 3E8 54 3E8 H18 H18 H 0 1 N N N 117.086 20.635 141.883 8.559 0.659 0.929 H18 3E8 55 3E8 H19 H19 H 0 1 N N N 117.832 22.085 141.128 8.240 -0.417 2.311 H19 3E8 56 3E8 H20 H20 H 0 1 N N N 118.954 19.372 141.017 10.441 -0.922 0.339 H20 3E8 57 3E8 H21 H21 H 0 1 N N N 119.159 19.170 139.244 9.964 -1.910 1.741 H21 3E8 58 3E8 H22 H22 H 0 1 N N N 119.650 20.706 140.036 10.040 -2.642 0.120 H22 3E8 59 3E8 H23 H23 H 0 1 N N N 104.443 18.901 144.170 -7.360 0.055 1.533 H23 3E8 60 3E8 H24 H24 H 0 1 N N N 103.957 21.357 140.076 -3.777 1.113 -2.354 H24 3E8 61 3E8 H25 H25 H 0 1 N N N 105.172 20.536 139.039 -5.114 2.203 -1.914 H25 3E8 62 3E8 H26 H26 H 0 1 N N N 114.662 24.188 138.390 4.148 -0.374 -0.104 H26 3E8 63 3E8 H27 H27 H 0 1 N N N 114.104 23.807 140.055 4.431 0.571 -1.585 H27 3E8 64 3E8 H28 H28 H 0 1 N N N 116.581 23.371 139.458 6.702 1.185 -0.699 H28 3E8 65 # 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 3E8 C30 C32 SING N N 1 3E8 C30 C29 SING N N 2 3E8 C32 N34 SING N N 3 3E8 O26 C25 SING N N 4 3E8 O26 C28 SING N N 5 3E8 C24 C25 DOUB Y N 6 3E8 C24 N22 SING Y N 7 3E8 C25 C23 SING Y N 8 3E8 N22 C20 DOUB Y N 9 3E8 C28 C29 SING N N 10 3E8 C23 N21 DOUB Y N 11 3E8 C29 C31 SING N N 12 3E8 C20 N21 SING Y N 13 3E8 C20 C18 SING N N 14 3E8 C16 C18 DOUB Y N 15 3E8 C16 C14 SING Y N 16 3E8 C18 C19 SING Y N 17 3E8 N34 C35 SING N N 18 3E8 N34 C33 SING N N 19 3E8 C13 C14 SING N N 20 3E8 C13 N11 SING N N 21 3E8 C5 C3 DOUB Y N 22 3E8 C5 C6 SING Y N 23 3E8 C14 C15 DOUB Y N 24 3E8 C3 C1 SING Y N 25 3E8 C19 C17 DOUB Y N 26 3E8 C6 C4 DOUB Y N 27 3E8 C31 C33 SING N N 28 3E8 C15 C17 SING Y N 29 3E8 N9 N11 SING N N 30 3E8 N9 C7 DOUB N N 31 3E8 N11 C12 SING N N 32 3E8 C1 C7 SING N N 33 3E8 C1 C2 DOUB Y N 34 3E8 C4 C2 SING Y N 35 3E8 C4 C36 SING N N 36 3E8 C7 C8 SING N N 37 3E8 C36 N37 TRIP N N 38 3E8 C12 O27 DOUB N N 39 3E8 C12 C10 SING N N 40 3E8 C8 C10 DOUB N N 41 3E8 C2 H1 SING N N 42 3E8 C3 H2 SING N N 43 3E8 C5 H3 SING N N 44 3E8 C6 H4 SING N N 45 3E8 C8 H5 SING N N 46 3E8 C15 H6 SING N N 47 3E8 C16 H7 SING N N 48 3E8 C17 H8 SING N N 49 3E8 C19 H9 SING N N 50 3E8 C23 H10 SING N N 51 3E8 C24 H11 SING N N 52 3E8 C30 H12 SING N N 53 3E8 C30 H13 SING N N 54 3E8 C31 H14 SING N N 55 3E8 C31 H15 SING N N 56 3E8 C32 H16 SING N N 57 3E8 C32 H17 SING N N 58 3E8 C33 H18 SING N N 59 3E8 C33 H19 SING N N 60 3E8 C35 H20 SING N N 61 3E8 C35 H21 SING N N 62 3E8 C35 H22 SING N N 63 3E8 C10 H23 SING N N 64 3E8 C13 H24 SING N N 65 3E8 C13 H25 SING N N 66 3E8 C28 H26 SING N N 67 3E8 C28 H27 SING N N 68 3E8 C29 H28 SING N N 69 # 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 3E8 SMILES ACDLabs 12.01 "N#Cc5cccc(C1=NN(C(=O)C=C1)Cc4cc(c3ncc(OCC2CCN(C)CC2)cn3)ccc4)c5" 3E8 InChI InChI 1.03 "InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3" 3E8 InChIKey InChI 1.03 AHYMHWXQRWRBKT-UHFFFAOYSA-N 3E8 SMILES_CANONICAL CACTVS 3.385 "CN1CCC(CC1)COc2cnc(nc2)c3cccc(CN4N=C(C=CC4=O)c5cccc(c5)C#N)c3" 3E8 SMILES CACTVS 3.385 "CN1CCC(CC1)COc2cnc(nc2)c3cccc(CN4N=C(C=CC4=O)c5cccc(c5)C#N)c3" 3E8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1CCC(CC1)COc2cnc(nc2)c3cccc(c3)CN4C(=O)C=CC(=N4)c5cccc(c5)C#N" 3E8 SMILES "OpenEye OEToolkits" 1.7.6 "CN1CCC(CC1)COc2cnc(nc2)c3cccc(c3)CN4C(=O)C=CC(=N4)c5cccc(c5)C#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 3E8 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile" 3E8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxidanylidene-pyridazin-3-yl]benzenecarbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3E8 "Create component" 2014-08-11 RCSB 3E8 "Initial release" 2015-03-18 RCSB #