data_EZ7 # _chem_comp.id EZ7 _chem_comp.name "N-[2-(2-{4-[(R)-(2-methyl-2H-tetrazol-5-yl)(phenyl)methyl]piperazine-1-carbonyl}pyridin-4-yl)-1,3-benzoxazol-5-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H27 N9 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-14 _chem_comp.pdbx_modified_date 2019-02-08 _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 537.572 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EZ7 _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 6CF7 _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 EZ7 C2 C1 C 0 1 Y N N 15.330 41.053 18.622 -8.183 -1.821 0.836 C2 EZ7 1 EZ7 C3 C2 C 0 1 Y N N 14.049 41.132 19.140 -8.578 -0.523 0.519 C3 EZ7 2 EZ7 C4 C3 C 0 1 Y N N 13.884 41.748 20.380 -7.657 0.388 0.035 C4 EZ7 3 EZ7 C11 C4 C 0 1 Y N N 14.940 42.233 21.038 -6.326 0.001 -0.135 C11 EZ7 4 EZ7 C12 C5 C 0 1 Y N N 16.168 42.144 20.521 -5.935 -1.310 0.188 C12 EZ7 5 EZ7 C16 C6 C 0 1 Y N N 18.321 43.708 23.451 -2.491 1.413 -1.410 C16 EZ7 6 EZ7 C18 C7 C 0 1 Y N N 16.217 44.382 24.402 -1.804 -0.822 -0.865 C18 EZ7 7 EZ7 C19 C8 C 0 1 Y N N 16.896 45.022 25.446 -0.514 -0.465 -1.245 C19 EZ7 8 EZ7 C60 C9 C 0 1 N N N 10.918 39.769 17.742 -11.638 1.493 1.386 C60 EZ7 9 EZ7 C58 C10 C 0 1 N N N 11.818 40.384 18.811 -10.209 1.113 1.094 C58 EZ7 10 EZ7 O59 O1 O 0 1 N N N 11.371 40.622 19.932 -9.325 1.933 1.220 O59 EZ7 11 EZ7 N7 N1 N 0 1 N N N 13.075 40.608 18.380 -9.914 -0.139 0.691 N7 EZ7 12 EZ7 C1 C11 C 0 1 Y N N 16.387 41.574 19.345 -6.871 -2.211 0.672 C1 EZ7 13 EZ7 O13 O2 O 0 1 Y N N 17.019 42.696 21.364 -4.611 -1.388 -0.077 O13 EZ7 14 EZ7 N10 N2 N 0 1 Y N N 15.060 42.854 22.213 -5.214 0.641 -0.576 N10 EZ7 15 EZ7 C9 C12 C 0 1 Y N N 16.353 43.120 22.370 -4.205 -0.191 -0.538 C9 EZ7 16 EZ7 C17 C13 C 0 1 Y N N 16.934 43.730 23.399 -2.820 0.137 -0.942 C17 EZ7 17 EZ7 C15 C14 C 0 1 Y N N 18.977 44.332 24.502 -1.184 1.681 -1.777 C15 EZ7 18 EZ7 N14 N3 N 0 1 Y N N 18.238 44.971 25.495 -0.252 0.758 -1.688 N14 EZ7 19 EZ7 C23 C15 C 0 1 N N N 16.211 45.664 26.485 0.579 -1.462 -1.154 C23 EZ7 20 EZ7 O24 O3 O 0 1 N N N 15.454 44.980 27.169 0.317 -2.647 -1.090 O24 EZ7 21 EZ7 N27 N4 N 0 1 N N N 16.452 46.961 26.792 1.863 -1.054 -1.141 N27 EZ7 22 EZ7 C28 C16 C 0 1 N N N 15.756 47.594 27.932 2.203 0.374 -1.232 C28 EZ7 23 EZ7 C29 C17 C 0 1 N N N 16.725 48.460 28.743 3.164 0.720 -0.090 C29 EZ7 24 EZ7 C26 C18 C 0 1 N N N 17.364 47.828 26.007 2.963 -2.025 -1.028 C26 EZ7 25 EZ7 C25 C19 C 0 1 N N N 18.213 48.727 26.909 3.892 -1.580 0.105 C25 EZ7 26 EZ7 N30 N5 N 0 1 N N N 17.421 49.459 27.912 4.313 -0.196 -0.126 N30 EZ7 27 EZ7 C40 C20 C 0 1 N N R 18.329 50.279 28.750 5.338 0.212 0.844 C40 EZ7 28 EZ7 C52 C21 C 0 1 Y N N 18.966 51.433 27.980 6.540 -0.687 0.712 C52 EZ7 29 EZ7 N56 N6 N 0 1 Y N N 18.497 52.023 26.906 7.209 -1.244 1.691 N56 EZ7 30 EZ7 N53 N7 N 0 1 Y N N 20.096 52.031 28.288 7.123 -1.071 -0.424 N53 EZ7 31 EZ7 N54 N8 N 0 1 Y N N 20.236 52.815 27.514 8.115 -1.834 -0.108 N54 EZ7 32 EZ7 N55 N9 N 0 1 Y N N 19.283 52.825 26.673 8.162 -1.941 1.174 N55 EZ7 33 EZ7 C57 C22 C 0 1 N N N 19.246 53.773 25.555 9.145 -2.726 1.926 C57 EZ7 34 EZ7 C44 C23 C 0 1 Y N N 17.703 50.800 29.881 5.745 1.638 0.574 C44 EZ7 35 EZ7 C43 C24 C 0 1 Y N N 18.176 50.432 31.134 5.972 2.503 1.629 C43 EZ7 36 EZ7 C42 C25 C 0 1 Y N N 17.569 50.933 32.276 6.346 3.811 1.382 C42 EZ7 37 EZ7 C41 C26 C 0 1 Y N N 16.495 51.809 32.168 6.491 4.254 0.081 C41 EZ7 38 EZ7 C46 C27 C 0 1 Y N N 16.023 52.187 30.916 6.264 3.389 -0.974 C46 EZ7 39 EZ7 C45 C28 C 0 1 Y N N 16.631 51.685 29.770 5.896 2.080 -0.727 C45 EZ7 40 EZ7 H1 H1 H 0 1 N N N 15.502 40.589 17.662 -8.908 -2.524 1.217 H1 EZ7 41 EZ7 H2 H2 H 0 1 N N N 12.897 41.833 20.810 -7.966 1.393 -0.211 H2 EZ7 42 EZ7 H3 H3 H 0 1 N N N 18.886 43.208 22.678 -3.249 2.179 -1.487 H3 EZ7 43 EZ7 H4 H4 H 0 1 N N N 15.137 44.393 24.373 -2.015 -1.818 -0.505 H4 EZ7 44 EZ7 H5 H5 H 0 1 N N N 9.911 39.611 18.156 -12.107 1.870 0.477 H5 EZ7 45 EZ7 H6 H6 H 0 1 N N N 10.857 40.449 16.879 -12.182 0.617 1.740 H6 EZ7 46 EZ7 H7 H7 H 0 1 N N N 11.338 38.805 17.420 -11.658 2.267 2.153 H7 EZ7 47 EZ7 H8 H8 H 0 1 N N N 13.296 40.369 17.434 -10.627 -0.775 0.521 H8 EZ7 48 EZ7 H9 H9 H 0 1 N N N 17.391 41.516 18.951 -6.572 -3.219 0.920 H9 EZ7 49 EZ7 H10 H10 H 0 1 N N N 20.056 44.322 24.550 -0.926 2.664 -2.144 H10 EZ7 50 EZ7 H11 H11 H 0 1 N N N 14.939 48.225 27.551 2.685 0.575 -2.189 H11 EZ7 51 EZ7 H12 H12 H 0 1 N N N 15.341 46.810 28.582 1.297 0.972 -1.142 H12 EZ7 52 EZ7 H13 H13 H 0 1 N N N 17.476 47.806 29.211 3.513 1.746 -0.206 H13 EZ7 53 EZ7 H14 H14 H 0 1 N N N 16.158 48.986 29.525 2.647 0.617 0.864 H14 EZ7 54 EZ7 H15 H15 H 0 1 N N N 18.032 47.192 25.409 2.558 -3.012 -0.804 H15 EZ7 55 EZ7 H16 H16 H 0 1 N N N 16.764 48.461 25.337 3.518 -2.059 -1.965 H16 EZ7 56 EZ7 H17 H17 H 0 1 N N N 18.948 48.100 27.434 3.363 -1.646 1.056 H17 EZ7 57 EZ7 H18 H18 H 0 1 N N N 18.739 49.458 26.278 4.770 -2.225 0.131 H18 EZ7 58 EZ7 H20 H20 H 0 1 N N N 19.150 49.625 29.078 4.935 0.134 1.853 H20 EZ7 59 EZ7 H21 H21 H 0 1 N N N 18.338 53.602 24.959 8.768 -3.738 2.070 H21 EZ7 60 EZ7 H22 H22 H 0 1 N N N 19.240 54.801 25.946 10.082 -2.763 1.370 H22 EZ7 61 EZ7 H23 H23 H 0 1 N N N 20.133 53.627 24.921 9.316 -2.260 2.896 H23 EZ7 62 EZ7 H24 H24 H 0 1 N N N 19.015 49.757 31.219 5.858 2.157 2.645 H24 EZ7 63 EZ7 H25 H25 H 0 1 N N N 17.931 50.642 33.251 6.523 4.486 2.206 H25 EZ7 64 EZ7 H26 H26 H 0 1 N N N 16.026 52.197 33.060 6.783 5.276 -0.112 H26 EZ7 65 EZ7 H27 H27 H 0 1 N N N 15.188 52.867 30.834 6.377 3.736 -1.990 H27 EZ7 66 EZ7 H28 H28 H 0 1 N N N 16.273 51.980 28.795 5.722 1.403 -1.550 H28 EZ7 67 # 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 EZ7 C60 C58 SING N N 1 EZ7 N7 C58 SING N N 2 EZ7 N7 C3 SING N N 3 EZ7 C2 C3 SING Y N 4 EZ7 C2 C1 DOUB Y N 5 EZ7 C58 O59 DOUB N N 6 EZ7 C3 C4 DOUB Y N 7 EZ7 C1 C12 SING Y N 8 EZ7 C4 C11 SING Y N 9 EZ7 C12 C11 DOUB Y N 10 EZ7 C12 O13 SING Y N 11 EZ7 C11 N10 SING Y N 12 EZ7 O13 C9 SING Y N 13 EZ7 N10 C9 DOUB Y N 14 EZ7 C9 C17 SING N N 15 EZ7 C17 C16 SING Y N 16 EZ7 C17 C18 DOUB Y N 17 EZ7 C16 C15 DOUB Y N 18 EZ7 C18 C19 SING Y N 19 EZ7 C15 N14 SING Y N 20 EZ7 C19 N14 DOUB Y N 21 EZ7 C19 C23 SING N N 22 EZ7 C57 N55 SING N N 23 EZ7 C26 N27 SING N N 24 EZ7 C26 C25 SING N N 25 EZ7 C23 N27 SING N N 26 EZ7 C23 O24 DOUB N N 27 EZ7 N55 N56 SING Y N 28 EZ7 N55 N54 SING Y N 29 EZ7 N27 C28 SING N N 30 EZ7 N56 C52 DOUB Y N 31 EZ7 C25 N30 SING N N 32 EZ7 N54 N53 DOUB Y N 33 EZ7 N30 C29 SING N N 34 EZ7 N30 C40 SING N N 35 EZ7 C28 C29 SING N N 36 EZ7 C52 N53 SING Y N 37 EZ7 C52 C40 SING N N 38 EZ7 C40 C44 SING N N 39 EZ7 C45 C44 DOUB Y N 40 EZ7 C45 C46 SING Y N 41 EZ7 C44 C43 SING Y N 42 EZ7 C46 C41 DOUB Y N 43 EZ7 C43 C42 DOUB Y N 44 EZ7 C41 C42 SING Y N 45 EZ7 C2 H1 SING N N 46 EZ7 C4 H2 SING N N 47 EZ7 C16 H3 SING N N 48 EZ7 C18 H4 SING N N 49 EZ7 C60 H5 SING N N 50 EZ7 C60 H6 SING N N 51 EZ7 C60 H7 SING N N 52 EZ7 N7 H8 SING N N 53 EZ7 C1 H9 SING N N 54 EZ7 C15 H10 SING N N 55 EZ7 C28 H11 SING N N 56 EZ7 C28 H12 SING N N 57 EZ7 C29 H13 SING N N 58 EZ7 C29 H14 SING N N 59 EZ7 C26 H15 SING N N 60 EZ7 C26 H16 SING N N 61 EZ7 C25 H17 SING N N 62 EZ7 C25 H18 SING N N 63 EZ7 C40 H20 SING N N 64 EZ7 C57 H21 SING N N 65 EZ7 C57 H22 SING N N 66 EZ7 C57 H23 SING N N 67 EZ7 C43 H24 SING N N 68 EZ7 C42 H25 SING N N 69 EZ7 C41 H26 SING N N 70 EZ7 C46 H27 SING N N 71 EZ7 C45 H28 SING N N 72 # 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 EZ7 SMILES ACDLabs 12.01 "c2c(cc1nc(oc1c2)c3ccnc(c3)C(N4CCN(CC4)C(c5ccccc5)c6nnn(n6)C)=O)NC(C)=O" EZ7 InChI InChI 1.03 "InChI=1S/C28H27N9O3/c1-18(38)30-21-8-9-24-22(17-21)31-27(40-24)20-10-11-29-23(16-20)28(39)37-14-12-36(13-15-37)25(19-6-4-3-5-7-19)26-32-34-35(2)33-26/h3-11,16-17,25H,12-15H2,1-2H3,(H,30,38)/t25-/m1/s1" EZ7 InChIKey InChI 1.03 VMAAUIZLAZYALS-RUZDIDTESA-N EZ7 SMILES_CANONICAL CACTVS 3.385 "Cn1nnc(n1)[C@H](N2CCN(CC2)C(=O)c3cc(ccn3)c4oc5ccc(NC(C)=O)cc5n4)c6ccccc6" EZ7 SMILES CACTVS 3.385 "Cn1nnc(n1)[CH](N2CCN(CC2)C(=O)c3cc(ccn3)c4oc5ccc(NC(C)=O)cc5n4)c6ccccc6" EZ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccc2c(c1)nc(o2)c3ccnc(c3)C(=O)N4CCN(CC4)[C@H](c5ccccc5)c6nnn(n6)C" EZ7 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccc2c(c1)nc(o2)c3ccnc(c3)C(=O)N4CCN(CC4)C(c5ccccc5)c6nnn(n6)C" # 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 EZ7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(2-{4-[(R)-(2-methyl-2H-tetrazol-5-yl)(phenyl)methyl]piperazine-1-carbonyl}pyridin-4-yl)-1,3-benzoxazol-5-yl]acetamide" EZ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-[2-[4-[(~{R})-(2-methyl-1,2,3,4-tetrazol-5-yl)-phenyl-methyl]piperazin-1-yl]carbonylpyridin-4-yl]-1,3-benzoxazol-5-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EZ7 "Create component" 2018-02-14 RCSB EZ7 "Initial release" 2019-02-13 RCSB #