data_BZ4 # _chem_comp.id BZ4 _chem_comp.name "N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[(2H-1,3-benzodioxol-5-yl)methyl][2-(chloromethyl)-1,3-oxazole-4-carbonyl]amino}methyl)-N-[(4-carbamoyl-1,3-oxazol-2-yl)methyl]-1,3-oxazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H25 Cl N6 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-05 _chem_comp.pdbx_modified_date 2018-08-03 _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 677.017 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BZ4 _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 6AVK _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 BZ4 C1 C1 C 0 1 Y N N 9.824 28.998 5.311 3.812 -2.446 -0.851 C1 BZ4 1 BZ4 C2 C2 C 0 1 Y N N 10.466 27.861 4.776 3.602 -3.569 -0.073 C2 BZ4 2 BZ4 N3 N1 N 0 1 N N N 3.030 30.199 6.145 7.114 4.081 -1.338 N3 BZ4 3 BZ4 C4 C3 C 0 1 Y N N 12.588 28.867 5.263 2.752 -4.734 -1.996 C4 BZ4 4 BZ4 N5 N2 N 0 1 N N N 9.511 33.435 2.833 -2.122 2.303 0.419 N5 BZ4 5 BZ4 C6 C4 C 0 1 Y N N 10.641 30.044 5.815 3.490 -2.462 -2.195 C6 BZ4 6 BZ4 C8 C5 C 0 1 N N N 8.342 29.059 5.322 4.389 -1.199 -0.231 C8 BZ4 7 BZ4 C9 C6 C 0 1 N N N 7.136 26.933 5.071 2.869 0.765 -0.750 C9 BZ4 8 BZ4 C10 C7 C 0 1 N N N 7.020 28.433 3.152 2.696 -0.451 1.354 C10 BZ4 9 BZ4 C11 C8 C 0 1 Y N N 7.304 29.674 2.463 1.546 0.399 1.712 C11 BZ4 10 BZ4 C12 C9 C 0 1 Y N N 5.855 27.052 5.706 3.541 2.058 -0.366 C12 BZ4 11 BZ4 C13 C10 C 0 1 Y N N 4.007 27.926 6.510 4.963 3.678 -0.248 C13 BZ4 12 BZ4 C14 C11 C 0 1 Y N N 3.986 26.578 6.712 3.927 3.975 0.583 C14 BZ4 13 BZ4 C15 C12 C 0 1 N N N 3.011 28.976 6.830 6.162 4.503 -0.482 C15 BZ4 14 BZ4 C16 C13 C 0 1 Y N N 6.584 30.224 1.454 0.896 0.419 2.907 C16 BZ4 15 BZ4 C17 C14 C 0 1 Y N N 8.314 31.525 1.820 -0.034 1.863 1.576 C17 BZ4 16 BZ4 C18 C15 C 0 1 N N N 9.160 32.672 1.667 -0.958 2.931 1.050 C18 BZ4 17 BZ4 C19 C16 C 0 1 N N N 10.799 33.305 3.469 -2.094 1.998 -0.894 C19 BZ4 18 BZ4 C20 C17 C 0 1 N N N 8.469 34.316 3.408 -3.315 2.007 1.214 C20 BZ4 19 BZ4 C21 C18 C 0 1 Y N N 5.886 32.206 6.265 -3.072 -1.990 2.717 C21 BZ4 20 BZ4 C22 C19 C 0 1 Y N N 5.337 32.637 5.065 -2.685 -0.924 3.511 C22 BZ4 21 BZ4 C23 C20 C 0 1 Y N N 6.167 33.332 4.134 -2.766 0.368 3.023 C23 BZ4 22 BZ4 C24 C21 C 0 1 Y N N 7.534 33.599 4.402 -3.231 0.598 1.742 C24 BZ4 23 BZ4 C25 C22 C 0 1 Y N N 8.057 33.089 5.625 -3.619 -0.462 0.943 C25 BZ4 24 BZ4 C26 C23 C 0 1 Y N N 7.256 32.411 6.534 -3.542 -1.758 1.426 C26 BZ4 25 BZ4 C27 C24 C 0 1 Y N N 11.862 32.369 3.091 -3.306 1.485 -1.557 C27 BZ4 26 BZ4 C28 C25 C 0 1 Y N N 13.841 31.500 3.024 -5.351 0.883 -1.897 C28 BZ4 27 BZ4 C29 C26 C 0 1 Y N N 11.749 31.066 2.626 -3.395 1.024 -2.834 C29 BZ4 28 BZ4 C3 C27 C 0 1 Y N N 11.793 27.794 4.783 3.072 -4.716 -0.640 C3 BZ4 29 BZ4 C30 C28 C 0 1 N N N 15.237 31.349 3.113 -6.818 0.605 -1.689 C30 BZ4 30 BZ4 C31 C29 C 0 1 N N N 6.399 31.038 8.142 -3.968 -3.886 1.949 C31 BZ4 31 BZ4 C5 C30 C 0 1 Y N N 12.030 29.973 5.770 2.961 -3.604 -2.768 C5 BZ4 32 BZ4 C7 C31 C 0 1 N N N 13.870 27.478 4.179 2.649 -6.829 -1.228 C7 BZ4 33 BZ4 N1 N3 N 0 1 N N N 7.578 28.121 4.453 3.300 -0.299 0.159 N1 BZ4 34 BZ4 N2 N4 N 0 1 Y N N 5.197 28.225 5.863 4.683 2.477 -0.822 N2 BZ4 35 BZ4 N4 N5 N 0 1 Y N N 8.444 30.502 2.685 0.938 1.316 0.910 N4 BZ4 36 BZ4 N6 N6 N 0 1 Y N N 13.175 32.602 3.375 -4.545 1.377 -1.005 N6 BZ4 37 BZ4 O1 O1 O 0 1 N N N 13.920 28.525 5.077 2.254 -5.966 -2.310 O1 BZ4 38 BZ4 O10 O2 O 0 1 N N N 7.518 31.859 7.808 -3.860 -2.957 0.855 O10 BZ4 39 BZ4 O2 O3 O 0 1 N N N 12.667 26.808 4.315 2.772 -5.936 -0.105 O2 BZ4 40 BZ4 O3 O4 O 0 1 N N N 6.317 27.592 2.607 3.100 -1.289 2.138 O3 BZ4 41 BZ4 O4 O5 O 0 1 Y N N 5.156 26.009 6.238 3.052 2.960 0.497 O4 BZ4 42 BZ4 O5 O6 O 0 1 N N N 2.139 28.821 7.646 6.293 5.564 0.097 O5 BZ4 43 BZ4 O6 O7 O 0 1 Y N N 7.179 31.373 1.051 -0.080 1.335 2.807 O6 BZ4 44 BZ4 O7 O8 O 0 1 N N N 11.040 34.017 4.424 -1.068 2.146 -1.531 O7 BZ4 45 BZ4 O8 O9 O 0 1 Y N N 13.001 30.520 2.568 -4.670 0.651 -3.028 O8 BZ4 46 BZ4 O9 O10 O 0 1 N N N 5.328 31.530 7.329 -3.098 -3.334 2.955 O9 BZ4 47 BZ4 CL1 CL1 CL 0 0 N N N 16.043 31.555 1.572 -7.776 2.065 -2.139 CL1 BZ4 48 BZ4 H2 H1 H 0 1 N N N 9.883 27.051 4.364 3.851 -3.552 0.978 H2 BZ4 49 BZ4 H322 H2 H 0 0 N N N 2.339 30.894 6.344 7.009 3.234 -1.800 H322 BZ4 50 BZ4 H321 H3 H 0 0 N N N 3.734 30.376 5.458 7.903 4.623 -1.492 H321 BZ4 51 BZ4 H6 H4 H 0 1 N N N 10.172 30.917 6.244 3.651 -1.581 -2.798 H6 BZ4 52 BZ4 H81 H5 H 0 1 N N N 8.058 30.079 5.024 4.972 -1.467 0.650 H81 BZ4 53 BZ4 H82 H6 H 0 1 N N N 8.019 28.876 6.357 5.033 -0.698 -0.954 H82 BZ4 54 BZ4 H92 H7 H 0 1 N N N 7.071 26.147 4.304 1.787 0.884 -0.683 H92 BZ4 55 BZ4 H91 H8 H 0 1 N N N 7.875 26.643 5.832 3.142 0.503 -1.772 H91 BZ4 56 BZ4 H14 H9 H 0 1 N N N 3.176 26.034 7.174 3.827 4.859 1.196 H14 BZ4 57 BZ4 H16 H10 H 0 1 N N N 5.678 29.811 1.037 1.122 -0.188 3.772 H16 BZ4 58 BZ4 H181 H11 H 0 0 N N N 10.100 32.322 1.215 -0.430 3.539 0.315 H181 BZ4 59 BZ4 H182 H12 H 0 0 N N N 8.652 33.358 0.973 -1.289 3.564 1.874 H182 BZ4 60 BZ4 H202 H13 H 0 0 N N N 8.966 35.145 3.934 -3.378 2.704 2.050 H202 BZ4 61 BZ4 H201 H14 H 0 0 N N N 7.860 34.717 2.585 -4.203 2.108 0.590 H201 BZ4 62 BZ4 H22 H15 H 0 1 N N N 4.298 32.449 4.839 -2.321 -1.101 4.512 H22 BZ4 63 BZ4 H23 H16 H 0 1 N N N 5.742 33.664 3.199 -2.464 1.198 3.644 H23 BZ4 64 BZ4 H25 H17 H 0 1 N N N 9.103 33.233 5.851 -3.982 -0.279 -0.057 H25 BZ4 65 BZ4 H29 H18 H 0 1 N N N 10.829 30.569 2.356 -2.592 0.968 -3.555 H29 BZ4 66 BZ4 H301 H19 H 0 0 N N N 15.458 30.340 3.493 -7.120 -0.235 -2.314 H301 BZ4 67 BZ4 H302 H20 H 0 0 N N N 15.627 32.099 3.817 -6.996 0.362 -0.641 H302 BZ4 68 BZ4 H312 H21 H 0 0 N N N 6.152 31.136 9.209 -4.994 -3.932 2.314 H312 BZ4 69 BZ4 H311 H22 H 0 0 N N N 6.609 29.984 7.909 -3.627 -4.876 1.646 H311 BZ4 70 BZ4 H5 H23 H 0 1 N N N 12.640 30.787 6.134 2.714 -3.615 -3.820 H5 BZ4 71 BZ4 H72 H24 H 0 1 N N N 14.700 26.784 4.379 1.884 -7.581 -1.038 H72 BZ4 72 BZ4 H71 H25 H 0 1 N N N 13.957 27.869 3.155 3.606 -7.302 -1.447 H71 BZ4 73 # 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 BZ4 O6 C16 SING Y N 1 BZ4 O6 C17 SING Y N 2 BZ4 C16 C11 DOUB Y N 3 BZ4 CL1 C30 SING N N 4 BZ4 C18 C17 SING N N 5 BZ4 C18 N5 SING N N 6 BZ4 C17 N4 DOUB Y N 7 BZ4 C11 N4 SING Y N 8 BZ4 C11 C10 SING N N 9 BZ4 O8 C29 SING Y N 10 BZ4 O8 C28 SING Y N 11 BZ4 O3 C10 DOUB N N 12 BZ4 C29 C27 DOUB Y N 13 BZ4 N5 C20 SING N N 14 BZ4 N5 C19 SING N N 15 BZ4 C28 C30 SING N N 16 BZ4 C28 N6 DOUB Y N 17 BZ4 C27 N6 SING Y N 18 BZ4 C27 C19 SING N N 19 BZ4 C10 N1 SING N N 20 BZ4 C20 C24 SING N N 21 BZ4 C19 O7 DOUB N N 22 BZ4 C23 C24 DOUB Y N 23 BZ4 C23 C22 SING Y N 24 BZ4 C7 O2 SING N N 25 BZ4 C7 O1 SING N N 26 BZ4 O2 C3 SING N N 27 BZ4 C24 C25 SING Y N 28 BZ4 N1 C9 SING N N 29 BZ4 N1 C8 SING N N 30 BZ4 C2 C3 DOUB Y N 31 BZ4 C2 C1 SING Y N 32 BZ4 C3 C4 SING Y N 33 BZ4 C22 C21 DOUB Y N 34 BZ4 C9 C12 SING N N 35 BZ4 O1 C4 SING N N 36 BZ4 C4 C5 DOUB Y N 37 BZ4 C1 C8 SING N N 38 BZ4 C1 C6 DOUB Y N 39 BZ4 C25 C26 DOUB Y N 40 BZ4 C12 N2 DOUB Y N 41 BZ4 C12 O4 SING Y N 42 BZ4 C5 C6 SING Y N 43 BZ4 N2 C13 SING Y N 44 BZ4 N3 C15 SING N N 45 BZ4 O4 C14 SING Y N 46 BZ4 C21 C26 SING Y N 47 BZ4 C21 O9 SING N N 48 BZ4 C13 C14 DOUB Y N 49 BZ4 C13 C15 SING N N 50 BZ4 C26 O10 SING N N 51 BZ4 C15 O5 DOUB N N 52 BZ4 O9 C31 SING N N 53 BZ4 O10 C31 SING N N 54 BZ4 C2 H2 SING N N 55 BZ4 N3 H322 SING N N 56 BZ4 N3 H321 SING N N 57 BZ4 C6 H6 SING N N 58 BZ4 C8 H81 SING N N 59 BZ4 C8 H82 SING N N 60 BZ4 C9 H92 SING N N 61 BZ4 C9 H91 SING N N 62 BZ4 C14 H14 SING N N 63 BZ4 C16 H16 SING N N 64 BZ4 C18 H181 SING N N 65 BZ4 C18 H182 SING N N 66 BZ4 C20 H202 SING N N 67 BZ4 C20 H201 SING N N 68 BZ4 C22 H22 SING N N 69 BZ4 C23 H23 SING N N 70 BZ4 C25 H25 SING N N 71 BZ4 C29 H29 SING N N 72 BZ4 C30 H301 SING N N 73 BZ4 C30 H302 SING N N 74 BZ4 C31 H312 SING N N 75 BZ4 C31 H311 SING N N 76 BZ4 C5 H5 SING N N 77 BZ4 C7 H72 SING N N 78 BZ4 C7 H71 SING N N 79 # 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 BZ4 SMILES ACDLabs 12.01 "c6(CN(Cc1nc(co1)C(N)=O)C(c5nc(CN(Cc2ccc3c(c2)OCO3)C(=O)c4nc(CCl)oc4)oc5)=O)ccc7c(c6)OCO7" BZ4 InChI InChI 1.03 "InChI=1S/C31H25ClN6O10/c32-7-26-35-20(13-42-26)30(40)38(9-18-2-4-23-25(6-18)48-16-46-23)11-28-36-21(14-44-28)31(41)37(10-27-34-19(12-43-27)29(33)39)8-17-1-3-22-24(5-17)47-15-45-22/h1-6,12-14H,7-11,15-16H2,(H2,33,39)" BZ4 InChIKey InChI 1.03 ZSCMZNFJKJBCQT-UHFFFAOYSA-N BZ4 SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1coc(CN(Cc2ccc3OCOc3c2)C(=O)c4coc(CN(Cc5ccc6OCOc6c5)C(=O)c7coc(CCl)n7)n4)n1" BZ4 SMILES CACTVS 3.385 "NC(=O)c1coc(CN(Cc2ccc3OCOc3c2)C(=O)c4coc(CN(Cc5ccc6OCOc6c5)C(=O)c7coc(CCl)n7)n4)n1" BZ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1CN(Cc3nc(co3)C(=O)N)C(=O)c4coc(n4)CN(Cc5ccc6c(c5)OCO6)C(=O)c7coc(n7)CCl)OCO2" BZ4 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1CN(Cc3nc(co3)C(=O)N)C(=O)c4coc(n4)CN(Cc5ccc6c(c5)OCO6)C(=O)c7coc(n7)CCl)OCO2" # 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 BZ4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[(2H-1,3-benzodioxol-5-yl)methyl][2-(chloromethyl)-1,3-oxazole-4-carbonyl]amino}methyl)-N-[(4-carbamoyl-1,3-oxazol-2-yl)methyl]-1,3-oxazole-4-carboxamide" BZ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[1,3-benzodioxol-5-ylmethyl-[[2-[[1,3-benzodioxol-5-ylmethyl-[[2-(chloromethyl)-1,3-oxazol-4-yl]carbonyl]amino]methyl]-1,3-oxazol-4-yl]carbonyl]amino]methyl]-1,3-oxazole-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BZ4 "Create component" 2017-09-05 RCSB BZ4 "Initial release" 2018-08-08 RCSB #