data_EZ2 # _chem_comp.id EZ2 _chem_comp.name "~{N}-[(1~{R})-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-1~{H}-quinazolin-2-yl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-08 _chem_comp.pdbx_modified_date 2019-05-17 _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 387.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EZ2 _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 6GHK _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 EZ2 CAA C1 C 0 1 N N N 37.294 -2.918 26.763 2.188 2.910 -1.624 CAA EZ2 1 EZ2 CAD C2 C 0 1 Y N N 42.199 1.002 24.608 -8.592 -0.253 0.685 CAD EZ2 2 EZ2 CAE C3 C 0 1 Y N N 42.656 1.748 23.508 -8.436 -1.552 0.221 CAE EZ2 3 EZ2 CAF C4 C 0 1 Y N N 30.587 -7.270 23.790 8.781 -1.717 0.907 CAF EZ2 4 EZ2 CAG C5 C 0 1 Y N N 35.672 -4.951 24.821 4.336 1.663 0.673 CAG EZ2 5 EZ2 CAH C6 C 0 1 Y N N 34.489 -2.871 24.634 3.513 0.080 -0.928 CAH EZ2 6 EZ2 CAI C7 C 0 1 Y N N 34.527 -5.653 24.479 5.489 0.916 0.822 CAI EZ2 7 EZ2 CAJ C8 C 0 1 Y N N 33.330 -3.583 24.306 4.661 -0.673 -0.778 CAJ EZ2 8 EZ2 CAK C9 C 0 1 Y N N 41.584 -0.238 24.409 -7.508 0.594 0.783 CAK EZ2 9 EZ2 CAL C10 C 0 1 Y N N 42.490 1.242 22.214 -7.193 -2.019 -0.145 CAL EZ2 10 EZ2 CAM C11 C 0 1 Y N N 31.763 -6.875 24.431 7.884 -0.726 1.065 CAM EZ2 11 EZ2 CAN C12 C 0 1 Y N N 31.287 -5.434 22.926 7.115 -2.181 -0.386 CAN EZ2 12 EZ2 CAO C13 C 0 1 N N N 39.375 -4.437 22.584 -1.475 0.670 -0.214 CAO EZ2 13 EZ2 CAP C14 C 0 1 N N N 39.987 -3.762 21.351 -2.737 1.404 0.244 CAP EZ2 14 EZ2 CAU C15 C 0 1 N N N 38.221 -3.589 23.141 -0.289 1.594 -0.108 CAU EZ2 15 EZ2 CAV C16 C 0 1 Y N N 35.666 -3.560 24.903 3.348 1.244 -0.200 CAV EZ2 16 EZ2 CAW C17 C 0 1 Y N N 33.344 -4.973 24.226 5.655 -0.255 0.097 CAW EZ2 17 EZ2 CAX C18 C 0 1 N N N 40.635 -2.407 21.611 -3.922 0.480 0.138 CAX EZ2 18 EZ2 CAY C19 C 0 1 N N N 41.668 -0.571 20.712 -4.732 -1.616 -0.421 CAY EZ2 19 EZ2 CAZ C20 C 0 1 Y N N 41.413 -0.753 23.081 -6.247 0.141 0.419 CAZ EZ2 20 EZ2 CBA C21 C 0 1 Y N N 41.852 -0.019 22.012 -6.088 -1.177 -0.046 CBA EZ2 21 EZ2 CBB C22 C 0 1 N N R 36.983 -2.830 25.261 2.090 2.058 -0.357 CBB EZ2 22 EZ2 NAQ N1 N 0 1 Y N N 30.331 -6.361 22.864 8.287 -2.591 0.017 NAQ EZ2 23 EZ2 NAR N2 N 0 1 N N N 40.801 -1.959 22.849 -5.130 0.949 0.498 NAR EZ2 24 EZ2 NAS N3 N 0 1 N N N 38.040 -3.564 24.586 0.937 1.160 -0.460 NAS EZ2 25 EZ2 NAT N4 N 0 1 N N N 41.056 -1.734 20.548 -3.724 -0.732 -0.299 NAT EZ2 26 EZ2 NBC N5 N 0 1 Y N N 32.160 -5.737 23.877 6.821 -1.018 0.250 NBC EZ2 27 EZ2 OAB O1 O 0 1 N N N 37.511 -2.961 22.419 -0.439 2.728 0.295 OAB EZ2 28 EZ2 OAC O2 O 0 1 N N N 42.121 0.110 19.594 -4.531 -2.745 -0.835 OAC EZ2 29 EZ2 H1 H1 H 0 1 N N N 36.522 -2.377 27.330 1.277 3.498 -1.738 H1 EZ2 30 EZ2 H2 H2 H 0 1 N N N 37.305 -3.973 27.074 3.045 3.578 -1.547 H2 EZ2 31 EZ2 H3 H3 H 0 1 N N N 38.278 -2.468 26.961 2.310 2.259 -2.490 H3 EZ2 32 EZ2 H4 H4 H 0 1 N N N 42.323 1.387 25.609 -9.572 0.099 0.969 H4 EZ2 33 EZ2 H5 H5 H 0 1 N N N 43.132 2.705 23.660 -9.296 -2.201 0.147 H5 EZ2 34 EZ2 H6 H6 H 0 1 N N N 29.999 -8.149 24.009 9.736 -1.794 1.406 H6 EZ2 35 EZ2 H7 H7 H 0 1 N N N 36.584 -5.491 25.027 4.205 2.572 1.240 H7 EZ2 36 EZ2 H8 H8 H 0 1 N N N 34.469 -1.792 24.678 2.740 -0.244 -1.608 H8 EZ2 37 EZ2 H9 H9 H 0 1 N N N 34.555 -6.730 24.409 6.260 1.244 1.504 H9 EZ2 38 EZ2 H10 H10 H 0 1 N N N 32.412 -3.047 24.112 4.789 -1.582 -1.347 H10 EZ2 39 EZ2 H11 H11 H 0 1 N N N 41.237 -0.809 25.257 -7.639 1.604 1.141 H11 EZ2 40 EZ2 H12 H12 H 0 1 N N N 42.846 1.807 21.365 -7.075 -3.031 -0.505 H12 EZ2 41 EZ2 H13 H13 H 0 1 N N N 32.260 -7.401 25.233 7.983 0.134 1.711 H13 EZ2 42 EZ2 H14 H14 H 0 1 N N N 31.343 -4.561 22.292 6.485 -2.683 -1.105 H14 EZ2 43 EZ2 H15 H15 H 0 1 N N N 38.993 -5.429 22.302 -1.313 -0.203 0.418 H15 EZ2 44 EZ2 H16 H16 H 0 1 N N N 40.149 -4.549 23.358 -1.596 0.351 -1.249 H16 EZ2 45 EZ2 H17 H17 H 0 1 N N N 39.188 -3.621 20.608 -2.616 1.723 1.279 H17 EZ2 46 EZ2 H18 H18 H 0 1 N N N 40.755 -4.434 20.941 -2.898 2.277 -0.388 H18 EZ2 47 EZ2 H19 H19 H 0 1 N N N 36.941 -1.780 24.935 1.967 2.708 0.509 H19 EZ2 48 EZ2 H20 H20 H 0 1 N N N 40.477 -2.506 23.621 -5.216 1.861 0.817 H20 EZ2 49 EZ2 H21 H21 H 0 1 N N N 38.683 -4.084 25.148 1.057 0.252 -0.782 H21 EZ2 50 # # 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 EZ2 OAC CAY DOUB N N 1 EZ2 NAT CAY SING N N 2 EZ2 NAT CAX DOUB N N 3 EZ2 CAY CBA SING N N 4 EZ2 CAP CAX SING N N 5 EZ2 CAP CAO SING N N 6 EZ2 CAX NAR SING N N 7 EZ2 CBA CAL DOUB Y N 8 EZ2 CBA CAZ SING Y N 9 EZ2 CAL CAE SING Y N 10 EZ2 OAB CAU DOUB N N 11 EZ2 CAO CAU SING N N 12 EZ2 NAR CAZ SING N N 13 EZ2 NAQ CAN DOUB Y N 14 EZ2 NAQ CAF SING Y N 15 EZ2 CAN NBC SING Y N 16 EZ2 CAZ CAK DOUB Y N 17 EZ2 CAU NAS SING N N 18 EZ2 CAE CAD DOUB Y N 19 EZ2 CAF CAM DOUB Y N 20 EZ2 NBC CAW SING N N 21 EZ2 NBC CAM SING Y N 22 EZ2 CAW CAJ DOUB Y N 23 EZ2 CAW CAI SING Y N 24 EZ2 CAJ CAH SING Y N 25 EZ2 CAK CAD SING Y N 26 EZ2 CAI CAG DOUB Y N 27 EZ2 NAS CBB SING N N 28 EZ2 CAH CAV DOUB Y N 29 EZ2 CAG CAV SING Y N 30 EZ2 CAV CBB SING N N 31 EZ2 CBB CAA SING N N 32 EZ2 CAA H1 SING N N 33 EZ2 CAA H2 SING N N 34 EZ2 CAA H3 SING N N 35 EZ2 CAD H4 SING N N 36 EZ2 CAE H5 SING N N 37 EZ2 CAF H6 SING N N 38 EZ2 CAG H7 SING N N 39 EZ2 CAH H8 SING N N 40 EZ2 CAI H9 SING N N 41 EZ2 CAJ H10 SING N N 42 EZ2 CAK H11 SING N N 43 EZ2 CAL H12 SING N N 44 EZ2 CAM H13 SING N N 45 EZ2 CAN H14 SING N N 46 EZ2 CAO H15 SING N N 47 EZ2 CAO H16 SING N N 48 EZ2 CAP H17 SING N N 49 EZ2 CAP H18 SING N N 50 EZ2 CBB H19 SING N N 51 EZ2 NAR H20 SING N N 52 EZ2 NAS H21 SING N N 53 # # 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 EZ2 InChI InChI 1.03 "InChI=1S/C22H21N5O2/c1-15(16-6-8-17(9-7-16)27-13-12-23-14-27)24-21(28)11-10-20-25-19-5-3-2-4-18(19)22(29)26-20/h2-9,12-15H,10-11H2,1H3,(H,24,28)(H,25,26,29)/t15-/m1/s1" EZ2 InChIKey InChI 1.03 CXFUNVLSNZEBDZ-OAHLLOKOSA-N EZ2 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](NC(=O)CCC1=NC(=O)c2ccccc2N1)c3ccc(cc3)n4ccnc4" EZ2 SMILES CACTVS 3.385 "C[CH](NC(=O)CCC1=NC(=O)c2ccccc2N1)c3ccc(cc3)n4ccnc4" EZ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](c1ccc(cc1)n2ccnc2)NC(=O)CCC3=NC(=O)c4ccccc4N3" EZ2 SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1ccc(cc1)n2ccnc2)NC(=O)CCC3=NC(=O)c4ccccc4N3" # _pdbx_chem_comp_identifier.comp_id EZ2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-[(1~{R})-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-1~{H}-quinazolin-2-yl)propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EZ2 "Create component" 2018-05-08 EBI EZ2 "Initial release" 2019-05-22 RCSB ##