data_KSZ # _chem_comp.id KSZ _chem_comp.name "~{tert}-butyl ~{N}-[3-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]propyl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H33 Cl N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-20 _chem_comp.pdbx_modified_date 2019-07-26 _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 553.052 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KSZ _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 6S25 _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 KSZ C4 C1 C 0 1 N N N 33.412 11.095 -7.656 5.049 -0.236 -0.729 C4 KSZ 1 KSZ C14 C2 C 0 1 Y N N 27.333 17.068 -3.361 -2.610 2.592 -1.481 C14 KSZ 2 KSZ C5 C3 C 0 1 N N N 31.515 11.613 -9.197 7.375 -0.036 -0.030 C5 KSZ 3 KSZ C6 C4 C 0 1 N N N 30.313 11.729 -11.373 9.675 0.275 0.525 C6 KSZ 4 KSZ C11 C5 C 0 1 N N S 31.528 15.131 -1.900 -2.117 -1.584 -2.010 C11 KSZ 5 KSZ C7 C6 C 0 1 N N N 31.072 10.551 -11.963 10.144 -0.063 -0.892 C7 KSZ 6 KSZ C8 C7 C 0 1 N N N 30.071 12.780 -12.430 10.708 -0.224 1.537 C8 KSZ 7 KSZ C9 C8 C 0 1 N N N 28.977 11.272 -10.824 9.518 1.791 0.662 C9 KSZ 8 KSZ C10 C9 C 0 1 N N N 32.765 14.617 -2.627 -0.954 -1.961 -1.090 C10 KSZ 9 KSZ C12 C10 C 0 1 N N N 29.301 15.653 -2.618 -2.855 0.258 -0.642 C12 KSZ 10 KSZ C13 C11 C 0 1 Y N N 28.395 16.229 -3.638 -3.174 1.702 -0.567 C13 KSZ 11 KSZ N1 N1 N 0 1 N N N 33.212 13.160 -4.540 1.434 -1.373 -0.830 N1 KSZ 12 KSZ N2 N2 N 0 1 N N N 32.903 11.732 -8.828 6.163 -0.598 0.151 N2 KSZ 13 KSZ C3 C12 C 0 1 N N N 33.678 12.204 -6.670 3.797 -1.010 -0.311 C3 KSZ 14 KSZ N3 N3 N 0 1 N N N 30.600 15.715 -2.881 -2.487 -0.180 -1.796 N3 KSZ 15 KSZ O1 O1 O 0 1 N N N 31.437 12.725 -3.264 0.233 -0.430 -2.439 O1 KSZ 16 KSZ C1 C13 C 0 1 N N N 32.375 13.449 -3.473 0.279 -1.199 -1.503 C1 KSZ 17 KSZ C2 C14 C 0 1 N N N 32.927 12.014 -5.388 2.633 -0.632 -1.230 C2 KSZ 18 KSZ O2 O2 O 0 1 N N N 31.138 12.342 -10.381 8.398 -0.368 0.779 O2 KSZ 19 KSZ O3 O3 O 0 1 N N N 30.694 10.953 -8.589 7.543 0.769 -0.924 O3 KSZ 20 KSZ C15 C15 C 0 1 Y N N 26.542 17.625 -4.383 -2.906 3.937 -1.403 C15 KSZ 21 KSZ C16 C16 C 0 1 Y N N 26.813 17.365 -5.731 -3.765 4.404 -0.422 C16 KSZ 22 KSZ CL1 CL1 CL 0 0 N N N 25.872 18.017 -6.911 -4.133 6.098 -0.329 CL1 KSZ 23 KSZ C17 C17 C 0 1 Y N N 27.922 16.537 -6.012 -4.332 3.524 0.485 C17 KSZ 24 KSZ C18 C18 C 0 1 Y N N 28.694 15.980 -4.998 -4.039 2.178 0.419 C18 KSZ 25 KSZ C19 C19 C 0 1 Y N N 28.790 15.659 -1.156 -2.996 -0.498 0.607 C19 KSZ 26 KSZ C20 C20 C 0 1 Y N N 27.535 15.101 -0.942 -2.542 0.097 1.793 C20 KSZ 27 KSZ C21 C21 C 0 1 Y N N 26.958 15.021 0.332 -2.676 -0.556 3.002 C21 KSZ 28 KSZ O4 O4 O 0 1 N N N 25.759 14.406 0.409 -2.229 0.031 4.144 O4 KSZ 29 KSZ C22 C22 C 0 1 N N N 25.133 14.290 1.692 -2.400 -0.701 5.359 C22 KSZ 30 KSZ C23 C23 C 0 1 Y N N 27.678 15.504 1.419 -3.267 -1.812 3.054 C23 KSZ 31 KSZ C24 C24 C 0 1 Y N N 28.917 16.040 1.225 -3.708 -2.413 1.893 C24 KSZ 32 KSZ C25 C25 C 0 1 Y N N 29.492 16.144 -0.057 -3.564 -1.773 0.667 C25 KSZ 33 KSZ N4 N4 N 0 1 Y N N 30.820 16.713 -0.152 -3.957 -2.457 -0.486 N4 KSZ 34 KSZ C26 C26 C 0 1 Y N N 31.810 16.185 -0.902 -3.322 -2.430 -1.684 C26 KSZ 35 KSZ N5 N5 N 0 1 Y N N 32.925 16.879 -0.716 -3.949 -3.252 -2.476 N5 KSZ 36 KSZ N6 N6 N 0 1 Y N N 32.639 17.847 0.214 -4.959 -3.760 -1.860 N6 KSZ 37 KSZ C27 C27 C 0 1 Y N N 31.378 17.726 0.535 -5.016 -3.294 -0.638 C27 KSZ 38 KSZ C28 C28 C 0 1 N N N 30.693 18.656 1.490 -6.057 -3.623 0.400 C28 KSZ 39 KSZ H1 H1 H 0 1 N N N 32.671 10.391 -7.250 4.858 0.834 -0.652 H1 KSZ 40 KSZ H2 H2 H 0 1 N N N 34.343 10.556 -7.886 5.304 -0.487 -1.759 H2 KSZ 41 KSZ H3 H3 H 0 1 N N N 27.104 17.303 -2.332 -1.939 2.230 -2.246 H3 KSZ 42 KSZ H4 H4 H 0 1 N N N 31.039 14.282 -1.399 -1.830 -1.735 -3.050 H4 KSZ 43 KSZ H5 H5 H 0 1 N N N 31.241 9.795 -11.182 11.102 0.420 -1.082 H5 KSZ 44 KSZ H6 H6 H 0 1 N N N 30.484 10.109 -12.781 10.256 -1.143 -0.989 H6 KSZ 45 KSZ H7 H7 H 0 1 N N N 32.040 10.897 -12.353 9.408 0.293 -1.613 H7 KSZ 46 KSZ H8 H8 H 0 1 N N N 29.522 13.625 -11.989 10.374 0.017 2.546 H8 KSZ 47 KSZ H9 H9 H 0 1 N N N 31.036 13.135 -12.822 10.820 -1.304 1.440 H9 KSZ 48 KSZ H10 H10 H 0 1 N N N 29.479 12.346 -13.250 11.666 0.259 1.347 H10 KSZ 49 KSZ H11 H11 H 0 1 N N N 29.140 10.505 -10.052 9.183 2.032 1.671 H11 KSZ 50 KSZ H12 H12 H 0 1 N N N 28.449 12.130 -10.382 10.476 2.274 0.471 H12 KSZ 51 KSZ H13 H13 H 0 1 N N N 28.371 10.849 -11.639 8.782 2.147 -0.059 H13 KSZ 52 KSZ H14 H14 H 0 1 N N N 33.523 14.305 -1.893 -1.209 -1.711 -0.061 H14 KSZ 53 KSZ H15 H15 H 0 1 N N N 33.177 15.414 -3.264 -0.763 -3.031 -1.167 H15 KSZ 54 KSZ H17 H17 H 0 1 N N N 34.008 13.737 -4.725 1.472 -1.988 -0.081 H17 KSZ 55 KSZ H18 H18 H 0 1 N N N 33.520 12.270 -9.403 6.028 -1.241 0.865 H18 KSZ 56 KSZ H19 H19 H 0 1 N N N 34.755 12.230 -6.449 3.988 -2.080 -0.388 H19 KSZ 57 KSZ H20 H20 H 0 1 N N N 33.373 13.160 -7.121 3.542 -0.759 0.719 H20 KSZ 58 KSZ H23 H23 H 0 1 N N N 31.847 11.956 -5.590 2.888 -0.883 -2.260 H23 KSZ 59 KSZ H24 H24 H 0 1 N N N 33.257 11.089 -4.893 2.442 0.438 -1.153 H24 KSZ 60 KSZ H25 H25 H 0 1 N N N 25.711 18.264 -4.122 -2.467 4.628 -2.107 H25 KSZ 61 KSZ H26 H26 H 0 1 N N N 28.177 16.331 -7.041 -5.002 3.893 1.248 H26 KSZ 62 KSZ H27 H27 H 0 1 N N N 29.533 15.349 -5.252 -4.482 1.492 1.127 H27 KSZ 63 KSZ H28 H28 H 0 1 N N N 26.985 14.715 -1.788 -2.083 1.075 1.760 H28 KSZ 64 KSZ H29 H29 H 0 1 N N N 24.170 13.768 1.585 -1.868 -1.649 5.290 H29 KSZ 65 KSZ H30 H30 H 0 1 N N N 25.786 13.719 2.368 -2.002 -0.120 6.192 H30 KSZ 66 KSZ H31 H31 H 0 1 N N N 24.962 15.294 2.108 -3.461 -0.890 5.523 H31 KSZ 67 KSZ H32 H32 H 0 1 N N N 27.258 15.455 2.413 -3.382 -2.317 4.002 H32 KSZ 68 KSZ H33 H33 H 0 1 N N N 29.474 16.395 2.079 -4.168 -3.389 1.937 H33 KSZ 69 KSZ H34 H34 H 0 1 N N N 31.410 19.411 1.845 -6.926 -2.981 0.259 H34 KSZ 70 KSZ H35 H35 H 0 1 N N N 29.857 19.156 0.979 -6.356 -4.666 0.297 H35 KSZ 71 KSZ H36 H36 H 0 1 N N N 30.309 18.083 2.347 -5.642 -3.461 1.395 H36 KSZ 72 # # 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 KSZ C8 C6 SING N N 1 KSZ C7 C6 SING N N 2 KSZ C6 C9 SING N N 3 KSZ C6 O2 SING N N 4 KSZ O2 C5 SING N N 5 KSZ C5 N2 SING N N 6 KSZ C5 O3 DOUB N N 7 KSZ N2 C4 SING N N 8 KSZ C4 C3 SING N N 9 KSZ CL1 C16 SING N N 10 KSZ C3 C2 SING N N 11 KSZ C17 C16 DOUB Y N 12 KSZ C17 C18 SING Y N 13 KSZ C16 C15 SING Y N 14 KSZ C2 N1 SING N N 15 KSZ C18 C13 DOUB Y N 16 KSZ N1 C1 SING N N 17 KSZ C15 C14 DOUB Y N 18 KSZ C13 C14 SING Y N 19 KSZ C13 C12 SING N N 20 KSZ C1 O1 DOUB N N 21 KSZ C1 C10 SING N N 22 KSZ N3 C12 DOUB N N 23 KSZ N3 C11 SING N N 24 KSZ C10 C11 SING N N 25 KSZ C12 C19 SING N N 26 KSZ C11 C26 SING N N 27 KSZ C19 C20 DOUB Y N 28 KSZ C19 C25 SING Y N 29 KSZ C20 C21 SING Y N 30 KSZ C26 N5 DOUB Y N 31 KSZ C26 N4 SING Y N 32 KSZ N5 N6 SING Y N 33 KSZ N4 C25 SING N N 34 KSZ N4 C27 SING Y N 35 KSZ C25 C24 DOUB Y N 36 KSZ N6 C27 DOUB Y N 37 KSZ C21 O4 SING N N 38 KSZ C21 C23 DOUB Y N 39 KSZ O4 C22 SING N N 40 KSZ C27 C28 SING N N 41 KSZ C24 C23 SING Y N 42 KSZ C4 H1 SING N N 43 KSZ C4 H2 SING N N 44 KSZ C14 H3 SING N N 45 KSZ C11 H4 SING N N 46 KSZ C7 H5 SING N N 47 KSZ C7 H6 SING N N 48 KSZ C7 H7 SING N N 49 KSZ C8 H8 SING N N 50 KSZ C8 H9 SING N N 51 KSZ C8 H10 SING N N 52 KSZ C9 H11 SING N N 53 KSZ C9 H12 SING N N 54 KSZ C9 H13 SING N N 55 KSZ C10 H14 SING N N 56 KSZ C10 H15 SING N N 57 KSZ N1 H17 SING N N 58 KSZ N2 H18 SING N N 59 KSZ C3 H19 SING N N 60 KSZ C3 H20 SING N N 61 KSZ C2 H23 SING N N 62 KSZ C2 H24 SING N N 63 KSZ C15 H25 SING N N 64 KSZ C17 H26 SING N N 65 KSZ C18 H27 SING N N 66 KSZ C20 H28 SING N N 67 KSZ C22 H29 SING N N 68 KSZ C22 H30 SING N N 69 KSZ C22 H31 SING N N 70 KSZ C23 H32 SING N N 71 KSZ C24 H33 SING N N 72 KSZ C28 H34 SING N N 73 KSZ C28 H35 SING N N 74 KSZ C28 H36 SING N N 75 # # 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 KSZ InChI InChI 1.03 "InChI=1S/C28H33ClN6O4/c1-17-33-34-26-22(16-24(36)30-13-6-14-31-27(37)39-28(2,3)4)32-25(18-7-9-19(29)10-8-18)21-15-20(38-5)11-12-23(21)35(17)26/h7-12,15,22H,6,13-14,16H2,1-5H3,(H,30,36)(H,31,37)/t22-/m0/s1" KSZ InChIKey InChI 1.03 VWFMCFRXMUQNOU-QFIPXVFZSA-N KSZ SMILES_CANONICAL CACTVS 3.385 "COc1ccc2n3c(C)nnc3[C@H](CC(=O)NCCCNC(=O)OC(C)(C)C)N=C(c4ccc(Cl)cc4)c2c1" KSZ SMILES CACTVS 3.385 "COc1ccc2n3c(C)nnc3[CH](CC(=O)NCCCNC(=O)OC(C)(C)C)N=C(c4ccc(Cl)cc4)c2c1" KSZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC(=O)NCCCNC(=O)OC(C)(C)C)c4ccc(cc4)Cl)OC" KSZ SMILES "OpenEye OEToolkits" 2.0.7 "Cc1nnc2n1-c3ccc(cc3C(=NC2CC(=O)NCCCNC(=O)OC(C)(C)C)c4ccc(cc4)Cl)OC" # _pdbx_chem_comp_identifier.comp_id KSZ _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 "~{tert}-butyl ~{N}-[3-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]propyl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KSZ "Create component" 2019-06-20 PDBE KSZ "Initial release" 2019-07-31 RCSB ##