data_8EM # _chem_comp.id 8EM _chem_comp.name "N-[(furan-2-yl)methyl]-N-(4-oxo-2-propyl-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H31 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-01 _chem_comp.pdbx_modified_date 2017-03-31 _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 621.687 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8EM _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 5UNH _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 8EM N1 N1 N 0 1 N N N 107.434 -74.005 4.783 -1.028 -2.279 -1.221 N1 8EM 1 8EM N3 N2 N 0 1 Y N N 102.828 -70.418 7.519 -2.929 3.624 1.449 N3 8EM 2 8EM C4 C1 C 0 1 N N N 110.211 -75.937 4.687 -1.603 -5.235 1.010 C4 8EM 3 8EM C5 C2 C 0 1 N N N 111.452 -76.546 5.297 -2.686 -6.308 1.134 C5 8EM 4 8EM C6 C3 C 0 1 N N N 106.120 -73.850 4.318 -0.094 -1.312 -1.376 C6 8EM 5 8EM C7 C4 C 0 1 N N N 108.292 -72.803 4.811 -2.180 -2.327 -2.124 C7 8EM 6 8EM C8 C5 C 0 1 Y N N 107.917 -71.789 5.872 -3.283 -1.456 -1.579 C8 8EM 7 8EM C10 C6 C 0 1 Y N N 107.904 -69.509 6.653 -5.311 -1.227 -0.326 C10 8EM 8 8EM C13 C7 C 0 1 Y N N 105.436 -68.523 9.127 -6.073 2.175 0.668 C13 8EM 9 8EM C15 C8 C 0 1 Y N N 105.149 -67.426 9.948 -7.097 2.972 1.173 C15 8EM 10 8EM C17 C9 C 0 1 Y N N 107.488 -66.949 10.156 -8.726 1.449 0.287 C17 8EM 11 8EM C20 C10 C 0 1 Y N N 107.195 -72.145 7.012 -3.274 -0.095 -1.830 C20 8EM 12 8EM C21 C11 C 0 1 Y N N 104.979 -77.331 5.116 2.150 -2.344 1.454 C21 8EM 13 8EM C22 C12 C 0 1 Y N N 103.632 -77.250 4.803 3.137 -1.405 1.371 C22 8EM 14 8EM C24 C13 C 0 1 Y N N 103.909 -74.950 4.131 2.056 -0.361 -0.515 C24 8EM 15 8EM C26 C14 C 0 1 Y N N 100.955 -75.608 6.395 5.022 2.674 -0.466 C26 8EM 16 8EM C28 C15 C 0 1 Y N N 100.248 -75.845 8.697 7.309 3.381 -0.275 C28 8EM 17 8EM O1 O1 O 0 1 N N N 99.546 -76.292 4.669 3.087 1.653 -1.289 O1 8EM 18 8EM C25 C16 C 0 1 N N N 100.690 -76.005 4.970 4.015 1.592 -0.505 C25 8EM 19 8EM C31 C17 C 0 1 Y N N 102.093 -74.927 6.840 4.623 4.007 -0.574 C31 8EM 20 8EM C30 C18 C 0 1 Y N N 102.295 -74.703 8.195 5.568 5.012 -0.532 C30 8EM 21 8EM C29 C19 C 0 1 Y N N 101.376 -75.166 9.125 6.907 4.700 -0.382 C29 8EM 22 8EM C27 C20 C 0 1 Y N N 100.032 -76.062 7.344 6.375 2.366 -0.315 C27 8EM 23 8EM N6 N3 N 0 1 N N N 101.680 -75.974 4.024 4.125 0.539 0.328 N6 8EM 24 8EM C32 C21 C 0 1 N N N 101.284 -76.040 2.622 5.317 0.390 1.167 C32 8EM 25 8EM C33 C22 C 0 1 Y N N 101.462 -77.419 2.088 6.007 -0.907 0.832 C33 8EM 26 8EM O2 O2 O 0 1 Y N N 100.704 -78.405 2.659 5.720 -2.109 1.359 O2 8EM 27 8EM C36 C23 C 0 1 Y N N 101.054 -79.573 2.028 6.535 -3.036 0.829 C36 8EM 28 8EM C35 C24 C 0 1 Y N N 101.980 -79.345 1.114 7.355 -2.430 -0.048 C35 8EM 29 8EM C34 C25 C 0 1 Y N N 102.250 -77.946 1.142 7.012 -1.058 -0.050 C34 8EM 30 8EM C23 C26 C 0 1 Y N N 103.080 -76.056 4.323 3.101 -0.412 0.393 C23 8EM 31 8EM C1 C27 C 0 1 Y N N 105.807 -76.221 4.952 1.084 -2.316 0.552 C1 8EM 32 8EM C C28 C 0 1 Y N N 105.266 -75.035 4.443 1.042 -1.313 -0.442 C 8EM 33 8EM O O3 O 0 1 N N N 105.760 -72.798 3.815 -0.189 -0.475 -2.255 O 8EM 34 8EM C2 C29 C 0 1 N N N 107.865 -75.246 5.262 -0.904 -3.210 -0.238 C2 8EM 35 8EM C3 C30 C 0 1 N N N 109.272 -75.379 5.736 -1.971 -4.267 -0.116 C3 8EM 36 8EM N N4 N 0 1 N N N 107.137 -76.311 5.353 0.087 -3.235 0.600 N 8EM 37 8EM C19 C31 C 0 1 Y N N 106.830 -71.196 7.952 -4.281 0.707 -1.333 C19 8EM 38 8EM C11 C32 C 0 1 Y N N 107.168 -69.854 7.786 -5.307 0.144 -0.576 C11 8EM 39 8EM C9 C33 C 0 1 Y N N 108.273 -70.458 5.719 -4.302 -2.020 -0.833 C9 8EM 40 8EM C12 C34 C 0 1 Y N N 106.774 -68.819 8.785 -6.389 1.002 -0.034 C12 8EM 41 8EM C18 C35 C 0 1 Y N N 107.786 -68.021 9.331 -7.722 0.648 -0.220 C18 8EM 42 8EM C16 C36 C 0 1 Y N N 106.176 -66.650 10.458 -8.414 2.606 0.980 C16 8EM 43 8EM C14 C37 C 0 1 Y N N 104.256 -69.371 8.708 -4.656 2.567 0.868 C14 8EM 44 8EM N5 N5 N 0 1 Y N N 103.369 -69.905 9.560 -3.574 1.901 0.440 N5 8EM 45 8EM N4 N6 N 0 1 Y N N 102.483 -70.557 8.776 -2.539 2.573 0.817 N4 8EM 46 8EM N2 N7 N 0 1 Y N N 103.953 -69.668 7.440 -4.217 3.642 1.493 N2 8EM 47 8EM H1 H1 H 0 1 N N N 102.337 -70.806 6.739 -2.345 4.295 1.836 H1 8EM 48 8EM H2 H2 H 0 1 N N N 110.512 -75.123 4.012 -1.525 -4.687 1.949 H2 8EM 49 8EM H3 H3 H 0 1 N N N 109.681 -76.712 4.114 -0.647 -5.708 0.785 H3 8EM 50 8EM H4 H4 H 0 1 N N N 112.100 -76.936 4.498 -2.424 -6.998 1.937 H4 8EM 51 8EM H5 H5 H 0 1 N N N 111.995 -75.778 5.867 -3.642 -5.836 1.359 H5 8EM 52 8EM H6 H6 H 0 1 N N N 111.164 -77.367 5.970 -2.764 -6.856 0.195 H6 8EM 53 8EM H7 H7 H 0 1 N N N 109.328 -73.124 4.994 -1.885 -1.965 -3.109 H7 8EM 54 8EM H8 H8 H 0 1 N N N 108.228 -72.312 3.829 -2.536 -3.354 -2.206 H8 8EM 55 8EM H9 H9 H 0 1 N N N 108.192 -68.479 6.502 -6.104 -1.668 0.259 H9 8EM 56 8EM H10 H10 H 0 1 N N N 104.123 -67.184 10.184 -6.861 3.875 1.715 H10 8EM 57 8EM H11 H11 H 0 1 N N N 108.285 -66.346 10.564 -9.759 1.172 0.141 H11 8EM 58 8EM H12 H12 H 0 1 N N N 106.916 -73.177 7.164 -2.478 0.339 -2.416 H12 8EM 59 8EM H13 H13 H 0 1 N N N 105.390 -78.258 5.489 2.192 -3.108 2.217 H13 8EM 60 8EM H14 H14 H 0 1 N N N 103.001 -78.117 4.931 3.957 -1.431 2.073 H14 8EM 61 8EM H15 H15 H 0 1 N N N 103.500 -74.029 3.741 2.029 0.408 -1.272 H15 8EM 62 8EM H16 H16 H 0 1 N N N 99.533 -76.208 9.420 8.357 3.144 -0.159 H16 8EM 63 8EM H17 H17 H 0 1 N N N 102.820 -74.573 6.124 3.578 4.252 -0.692 H17 8EM 64 8EM H18 H18 H 0 1 N N N 103.171 -74.166 8.526 5.260 6.044 -0.615 H18 8EM 65 8EM H19 H19 H 0 1 N N N 101.540 -74.997 10.179 7.643 5.490 -0.350 H19 8EM 66 8EM H20 H20 H 0 1 N N N 99.144 -76.585 7.020 6.690 1.337 -0.231 H20 8EM 67 8EM H21 H21 H 0 1 N N N 101.905 -75.344 2.039 5.997 1.222 0.983 H21 8EM 68 8EM H22 H22 H 0 1 N N N 100.226 -75.752 2.532 5.024 0.385 2.217 H22 8EM 69 8EM H23 H23 H 0 1 N N N 100.631 -80.542 2.248 6.532 -4.089 1.067 H23 8EM 70 8EM H24 H24 H 0 1 N N N 102.443 -80.078 0.470 8.125 -2.901 -0.641 H24 8EM 71 8EM H25 H25 H 0 1 N N N 102.954 -77.413 0.520 7.472 -0.280 -0.641 H25 8EM 72 8EM H26 H26 H 0 1 N N N 109.284 -76.050 6.607 -2.049 -4.815 -1.055 H26 8EM 73 8EM H27 H27 H 0 1 N N N 109.635 -74.384 6.035 -2.927 -3.794 0.109 H27 8EM 74 8EM H28 H28 H 0 1 N N N 106.275 -71.500 8.827 -4.273 1.769 -1.530 H28 8EM 75 8EM H29 H29 H 0 1 N N N 108.848 -70.158 4.856 -4.306 -3.084 -0.644 H29 8EM 76 8EM H30 H30 H 0 1 N N N 108.818 -68.245 9.105 -7.972 -0.254 -0.760 H30 8EM 77 8EM H31 H31 H 0 1 N N N 105.949 -65.808 11.095 -9.206 3.227 1.373 H31 8EM 78 # 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 8EM C35 C34 SING Y N 1 8EM C35 C36 DOUB Y N 2 8EM C34 C33 DOUB Y N 3 8EM C36 O2 SING Y N 4 8EM C33 C32 SING N N 5 8EM C33 O2 SING Y N 6 8EM C32 N6 SING N N 7 8EM O C6 DOUB N N 8 8EM N6 C23 SING N N 9 8EM N6 C25 SING N N 10 8EM C24 C23 DOUB Y N 11 8EM C24 C SING Y N 12 8EM C6 C SING N N 13 8EM C6 N1 SING N N 14 8EM C23 C22 SING Y N 15 8EM C C1 DOUB Y N 16 8EM O1 C25 DOUB N N 17 8EM C4 C5 SING N N 18 8EM C4 C3 SING N N 19 8EM N1 C7 SING N N 20 8EM N1 C2 SING N N 21 8EM C22 C21 DOUB Y N 22 8EM C7 C8 SING N N 23 8EM C1 C21 SING Y N 24 8EM C1 N SING N N 25 8EM C25 C26 SING N N 26 8EM C2 N DOUB N N 27 8EM C2 C3 SING N N 28 8EM C9 C8 DOUB Y N 29 8EM C9 C10 SING Y N 30 8EM C8 C20 SING Y N 31 8EM C26 C31 DOUB Y N 32 8EM C26 C27 SING Y N 33 8EM C10 C11 DOUB Y N 34 8EM C31 C30 SING Y N 35 8EM C20 C19 DOUB Y N 36 8EM C27 C28 DOUB Y N 37 8EM N2 N3 SING Y N 38 8EM N2 C14 DOUB Y N 39 8EM N3 N4 SING Y N 40 8EM C11 C19 SING Y N 41 8EM C11 C12 SING N N 42 8EM C30 C29 DOUB Y N 43 8EM C28 C29 SING Y N 44 8EM C14 C13 SING N N 45 8EM C14 N5 SING Y N 46 8EM N4 N5 DOUB Y N 47 8EM C12 C13 DOUB Y N 48 8EM C12 C18 SING Y N 49 8EM C13 C15 SING Y N 50 8EM C18 C17 DOUB Y N 51 8EM C15 C16 DOUB Y N 52 8EM C17 C16 SING Y N 53 8EM N3 H1 SING N N 54 8EM C4 H2 SING N N 55 8EM C4 H3 SING N N 56 8EM C5 H4 SING N N 57 8EM C5 H5 SING N N 58 8EM C5 H6 SING N N 59 8EM C7 H7 SING N N 60 8EM C7 H8 SING N N 61 8EM C10 H9 SING N N 62 8EM C15 H10 SING N N 63 8EM C17 H11 SING N N 64 8EM C20 H12 SING N N 65 8EM C21 H13 SING N N 66 8EM C22 H14 SING N N 67 8EM C24 H15 SING N N 68 8EM C28 H16 SING N N 69 8EM C31 H17 SING N N 70 8EM C30 H18 SING N N 71 8EM C29 H19 SING N N 72 8EM C27 H20 SING N N 73 8EM C32 H21 SING N N 74 8EM C32 H22 SING N N 75 8EM C36 H23 SING N N 76 8EM C35 H24 SING N N 77 8EM C34 H25 SING N N 78 8EM C3 H26 SING N N 79 8EM C3 H27 SING N N 80 8EM C19 H28 SING N N 81 8EM C9 H29 SING N N 82 8EM C18 H30 SING N N 83 8EM C16 H31 SING N N 84 # 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 8EM SMILES ACDLabs 12.01 "N4(Cc1ccc(cc1)c2c(cccc2)c3nnnn3)C(=Nc5ccc(cc5C4=O)N(C(c6ccccc6)=O)Cc7occc7)CCC" 8EM InChI InChI 1.03 "InChI=1S/C37H31N7O3/c1-2-9-34-38-33-20-19-28(43(24-29-12-8-21-47-29)36(45)27-10-4-3-5-11-27)22-32(33)37(46)44(34)23-25-15-17-26(18-16-25)30-13-6-7-14-31(30)35-39-41-42-40-35/h3-8,10-22H,2,9,23-24H2,1H3,(H,39,40,41,42)" 8EM InChIKey InChI 1.03 SYDVEZUPFQXMSM-UHFFFAOYSA-N 8EM SMILES_CANONICAL CACTVS 3.385 "CCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6occc6)C(=O)c7ccccc7" 8EM SMILES CACTVS 3.385 "CCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6occc6)C(=O)c7ccccc7" 8EM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6ccco6)C(=O)c7ccccc7" 8EM SMILES "OpenEye OEToolkits" 2.0.6 "CCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6ccco6)C(=O)c7ccccc7" # 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 8EM "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(furan-2-yl)methyl]-N-(4-oxo-2-propyl-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)benzamide" 8EM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(furan-2-ylmethyl)-~{N}-[4-oxidanylidene-2-propyl-3-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8EM "Create component" 2017-02-01 RCSB 8EM "Initial release" 2017-04-05 RCSB #