data_OZK # _chem_comp.id OZK _chem_comp.name "3-azanyl-3-methyl-~{N}-[(3~{R})-4-oxidanylidene-5-[[4-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]butanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H29 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-12 _chem_comp.pdbx_modified_date 2020-06-19 _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 511.575 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OZK _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 6YN8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 OZK C1 C1 C 0 1 N N N -17.248 -13.332 -14.653 -6.438 -1.040 2.147 C1 OZK 1 OZK C2 C2 C 0 1 N N N -18.393 -14.342 -14.651 -7.052 -0.682 0.792 C2 OZK 2 OZK C3 C3 C 0 1 N N N -18.136 -15.201 -15.908 -7.803 0.646 0.907 C3 OZK 3 OZK O1 O1 O 0 1 N N N -20.553 -15.935 -13.099 -5.168 1.141 1.197 O1 OZK 4 OZK O2 O2 O 0 1 N N N -19.916 -21.032 -12.836 -1.293 1.555 -1.908 O2 OZK 5 OZK O3 O3 O 0 1 N N N -19.682 -18.453 -15.581 -1.672 1.893 1.760 O3 OZK 6 OZK C11 C4 C 0 1 Y N N -24.025 -20.751 -12.380 -2.272 -2.456 -2.020 C11 OZK 7 OZK C12 C5 C 0 1 Y N N -23.248 -21.371 -11.416 -2.219 -1.724 -3.191 C12 OZK 8 OZK C13 C6 C 0 1 Y N N -21.873 -21.467 -11.571 -1.890 -0.381 -3.161 C13 OZK 9 OZK C14 C7 C 0 1 N N N -22.048 -19.778 -16.119 -0.426 -0.485 1.388 C14 OZK 10 OZK C15 C8 C 0 1 Y N N -21.259 -20.644 -17.072 0.979 -0.068 1.037 C15 OZK 11 OZK C16 C9 C 0 1 Y N N -20.218 -21.441 -16.616 1.555 1.016 1.674 C16 OZK 12 OZK C17 C10 C 0 1 Y N N -19.489 -22.226 -17.486 2.841 1.404 1.357 C17 OZK 13 OZK C18 C11 C 0 1 Y N N -19.777 -22.249 -18.846 3.560 0.700 0.391 C18 OZK 14 OZK C19 C12 C 0 1 Y N N -20.826 -21.455 -19.301 2.974 -0.393 -0.247 C19 OZK 15 OZK C20 C13 C 0 1 Y N N -21.552 -20.664 -18.430 1.689 -0.773 0.082 C20 OZK 16 OZK C21 C14 C 0 1 Y N N -19.022 -23.134 -19.774 4.942 1.111 0.046 C21 OZK 17 OZK C22 C15 C 0 1 Y N N -17.615 -23.184 -19.823 5.977 0.160 0.022 C22 OZK 18 OZK C23 C16 C 0 1 Y N N -16.973 -24.011 -20.743 7.271 0.560 -0.305 C23 OZK 19 OZK C24 C17 C 0 1 Y N N -17.721 -24.780 -21.614 7.529 1.883 -0.604 C24 OZK 20 OZK C25 C18 C 0 1 Y N N -19.098 -24.745 -21.566 6.509 2.819 -0.580 C25 OZK 21 OZK C26 C19 C 0 1 Y N N -19.748 -23.938 -20.654 5.220 2.439 -0.263 C26 OZK 22 OZK C27 C20 C 0 1 Y N N -16.768 -22.401 -18.909 5.695 -1.255 0.343 C27 OZK 23 OZK C28 C21 C 0 1 N N N -20.302 -18.890 -14.626 -1.962 1.303 0.741 C28 OZK 24 OZK C6 C22 C 0 1 N N R -19.809 -18.601 -13.173 -2.986 1.879 -0.202 C6 OZK 25 OZK N2 N1 N 0 1 N N N -18.901 -17.470 -13.136 -3.919 0.825 -0.609 N2 OZK 26 OZK C5 C23 C 0 1 N N N -19.358 -16.215 -13.174 -4.983 0.532 0.165 C5 OZK 27 OZK C4 C24 C 0 1 N N N -18.297 -15.150 -13.320 -5.943 -0.552 -0.253 C4 OZK 28 OZK N1 N2 N 0 1 N N N -19.673 -13.627 -14.683 -7.988 -1.739 0.384 N1 OZK 29 OZK N3 N3 N 0 1 N N N -21.434 -19.637 -14.778 -1.367 0.125 0.445 N3 OZK 30 OZK C9 C25 C 0 1 Y N N -22.063 -20.296 -13.675 -1.659 -0.505 -0.772 C9 OZK 31 OZK C10 C26 C 0 1 Y N N -23.442 -20.205 -13.517 -1.992 -1.849 -0.809 C10 OZK 32 OZK C8 C27 C 0 1 Y N N -21.287 -20.934 -12.706 -1.611 0.234 -1.952 C8 OZK 33 OZK C7 C28 C 0 1 N N N -19.194 -19.862 -12.507 -2.297 2.450 -1.440 C7 OZK 34 OZK N7 N4 N 0 1 Y N N -15.760 -22.901 -18.186 6.593 -2.272 0.364 N7 OZK 35 OZK N6 N5 N 0 1 Y N N -15.299 -21.944 -17.350 5.851 -3.411 0.721 N6 OZK 36 OZK N5 N6 N 0 1 Y N N -16.009 -20.890 -17.583 4.630 -3.028 0.881 N5 OZK 37 OZK N4 N7 N 0 1 Y N N -16.927 -21.133 -18.561 4.525 -1.766 0.667 N4 OZK 38 OZK H1 H1 H 0 1 N N N -17.345 -12.666 -13.783 -5.744 -0.256 2.449 H1 OZK 39 OZK H2 H2 H 0 1 N N N -16.288 -13.866 -14.601 -7.228 -1.133 2.891 H2 OZK 40 OZK H3 H3 H 0 1 N N N -17.286 -12.736 -15.577 -5.903 -1.986 2.064 H3 OZK 41 OZK H4 H4 H 0 1 N N N -17.163 -15.706 -15.815 -7.108 1.431 1.210 H4 OZK 42 OZK H5 H5 H 0 1 N N N -18.932 -15.954 -16.006 -8.241 0.901 -0.058 H5 OZK 43 OZK H6 H6 H 0 1 N N N -18.130 -14.555 -16.798 -8.593 0.554 1.652 H6 OZK 44 OZK H7 H7 H 0 1 N N N -25.095 -20.691 -12.247 -2.532 -3.503 -2.050 H7 OZK 45 OZK H8 H8 H 0 1 N N N -23.717 -21.784 -10.535 -2.437 -2.203 -4.135 H8 OZK 46 OZK H9 H9 H 0 1 N N N -21.269 -21.950 -10.818 -1.850 0.187 -4.078 H9 OZK 47 OZK H10 H10 H 0 1 N N N -22.144 -18.776 -16.562 -0.507 -1.571 1.331 H10 OZK 48 OZK H11 H11 H 0 1 N N N -23.047 -20.221 -15.996 -0.660 -0.156 2.400 H11 OZK 49 OZK H12 H12 H 0 1 N N N -19.975 -21.447 -15.564 0.998 1.561 2.421 H12 OZK 50 OZK H13 H13 H 0 1 N N N -18.681 -22.833 -17.104 3.290 2.251 1.854 H13 OZK 51 OZK H14 H14 H 0 1 N N N -21.077 -21.457 -20.351 3.526 -0.942 -0.996 H14 OZK 52 OZK H15 H15 H 0 1 N N N -22.358 -20.053 -18.810 1.235 -1.619 -0.412 H15 OZK 53 OZK H16 H16 H 0 1 N N N -15.894 -24.051 -20.775 8.072 -0.164 -0.325 H16 OZK 54 OZK H17 H17 H 0 1 N N N -17.224 -25.411 -22.336 8.534 2.191 -0.853 H17 OZK 55 OZK H18 H18 H 0 1 N N N -19.673 -25.354 -22.248 6.722 3.851 -0.815 H18 OZK 56 OZK H19 H19 H 0 1 N N N -20.827 -23.929 -20.621 4.429 3.174 -0.247 H19 OZK 57 OZK H20 H20 H 0 1 N N N -20.701 -18.337 -12.586 -3.537 2.672 0.303 H20 OZK 58 OZK H21 H21 H 0 1 N N N -17.916 -17.633 -13.081 -3.771 0.338 -1.434 H21 OZK 59 OZK H22 H22 H 0 1 N N N -17.311 -15.636 -13.280 -5.409 -1.499 -0.336 H22 OZK 60 OZK H23 H23 H 0 1 N N N -18.394 -14.447 -12.480 -6.381 -0.297 -1.218 H23 OZK 61 OZK H24 H24 H 0 1 N N N -19.778 -13.092 -13.845 -7.505 -2.613 0.239 H24 OZK 62 OZK H25 H25 H 0 1 N N N -19.693 -13.015 -15.473 -8.731 -1.844 1.059 H25 OZK 63 OZK H27 H27 H 0 1 N N N -24.049 -19.718 -14.266 -2.033 -2.422 0.106 H27 OZK 64 OZK H28 H28 H 0 1 N N N -18.155 -19.976 -12.850 -1.838 3.406 -1.187 H28 OZK 65 OZK H29 H29 H 0 1 N N N -19.207 -19.730 -11.415 -3.037 2.605 -2.225 H29 OZK 66 OZK H30 H30 H 0 1 N N N -15.404 -23.833 -18.253 7.542 -2.223 0.174 H30 OZK 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 OZK C24 C25 DOUB Y N 1 OZK C24 C23 SING Y N 2 OZK C25 C26 SING Y N 3 OZK C23 C22 DOUB Y N 4 OZK C26 C21 DOUB Y N 5 OZK C22 C21 SING Y N 6 OZK C22 C27 SING N N 7 OZK C21 C18 SING N N 8 OZK C19 C18 DOUB Y N 9 OZK C19 C20 SING Y N 10 OZK C27 N4 DOUB Y N 11 OZK C27 N7 SING Y N 12 OZK C18 C17 SING Y N 13 OZK N4 N5 SING Y N 14 OZK C20 C15 DOUB Y N 15 OZK N7 N6 SING Y N 16 OZK N5 N6 DOUB Y N 17 OZK C17 C16 DOUB Y N 18 OZK C15 C16 SING Y N 19 OZK C15 C14 SING N N 20 OZK C14 N3 SING N N 21 OZK C3 C2 SING N N 22 OZK O3 C28 DOUB N N 23 OZK N3 C28 SING N N 24 OZK N3 C9 SING N N 25 OZK N1 C2 SING N N 26 OZK C1 C2 SING N N 27 OZK C2 C4 SING N N 28 OZK C28 C6 SING N N 29 OZK C9 C10 DOUB Y N 30 OZK C9 C8 SING Y N 31 OZK C10 C11 SING Y N 32 OZK C4 C5 SING N N 33 OZK C5 N2 SING N N 34 OZK C5 O1 DOUB N N 35 OZK C6 N2 SING N N 36 OZK C6 C7 SING N N 37 OZK O2 C8 SING N N 38 OZK O2 C7 SING N N 39 OZK C8 C13 DOUB Y N 40 OZK C11 C12 DOUB Y N 41 OZK C13 C12 SING Y N 42 OZK C1 H1 SING N N 43 OZK C1 H2 SING N N 44 OZK C1 H3 SING N N 45 OZK C3 H4 SING N N 46 OZK C3 H5 SING N N 47 OZK C3 H6 SING N N 48 OZK C11 H7 SING N N 49 OZK C12 H8 SING N N 50 OZK C13 H9 SING N N 51 OZK C14 H10 SING N N 52 OZK C14 H11 SING N N 53 OZK C16 H12 SING N N 54 OZK C17 H13 SING N N 55 OZK C19 H14 SING N N 56 OZK C20 H15 SING N N 57 OZK C23 H16 SING N N 58 OZK C24 H17 SING N N 59 OZK C25 H18 SING N N 60 OZK C26 H19 SING N N 61 OZK C6 H20 SING N N 62 OZK N2 H21 SING N N 63 OZK C4 H22 SING N N 64 OZK C4 H23 SING N N 65 OZK N1 H24 SING N N 66 OZK N1 H25 SING N N 67 OZK C10 H27 SING N N 68 OZK C7 H28 SING N N 69 OZK C7 H29 SING N N 70 OZK N7 H30 SING N N 71 # # 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 OZK InChI InChI 1.03 "InChI=1S/C28H29N7O3/c1-28(2,29)15-25(36)30-22-17-38-24-10-6-5-9-23(24)35(27(22)37)16-18-11-13-19(14-12-18)20-7-3-4-8-21(20)26-31-33-34-32-26/h3-14,22H,15-17,29H2,1-2H3,(H,30,36)(H,31,32,33,34)/t22-/m1/s1" OZK InChIKey InChI 1.03 PJFIRCYASUNIFO-JOCHJYFZSA-N OZK SMILES_CANONICAL CACTVS 3.385 "CC(C)(N)CC(=O)N[C@@H]1COc2ccccc2N(Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)C1=O" OZK SMILES CACTVS 3.385 "CC(C)(N)CC(=O)N[CH]1COc2ccccc2N(Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)C1=O" OZK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(CC(=O)N[C@@H]1COc2ccccc2N(C1=O)Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)N" OZK SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(CC(=O)NC1COc2ccccc2N(C1=O)Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)N" # _pdbx_chem_comp_identifier.comp_id OZK _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 "3-azanyl-3-methyl-~{N}-[(3~{R})-4-oxidanylidene-5-[[4-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OZK "Create component" 2020-04-12 PDBE OZK "Initial release" 2020-06-24 RCSB ##