data_6T8 # _chem_comp.id 6T8 _chem_comp.name "N-((S)-3-(4-(aminomethyl)phenyl)-1-(((R)-4-guanidino-1-(5-hydroxy-1,3,2-dioxaborinan-2-yl)butyl)amino)-1-oxopropan-2-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H35 B N6 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-20 _chem_comp.pdbx_modified_date 2016-07-01 _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 510.394 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6T8 _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 5LC0 _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 6T8 O24 O1 O 0 1 N N N 82.675 49.861 152.088 2.108 -1.253 -1.678 O24 6T8 1 6T8 C22 C1 C 0 1 N N N 81.562 50.329 151.941 2.649 -1.652 -0.665 C22 6T8 2 6T8 C25 C2 C 0 1 Y N N 80.434 49.351 151.767 3.653 -2.735 -0.742 C25 6T8 3 6T8 C30 C3 C 0 1 Y N N 80.711 48.042 151.447 4.272 -3.200 0.420 C30 6T8 4 6T8 C29 C4 C 0 1 Y N N 79.719 47.082 151.348 5.208 -4.211 0.342 C29 6T8 5 6T8 C28 C5 C 0 1 Y N N 78.413 47.422 151.569 5.532 -4.764 -0.885 C28 6T8 6 6T8 C27 C6 C 0 1 Y N N 78.093 48.722 151.865 4.922 -4.308 -2.039 C27 6T8 7 6T8 C26 C7 C 0 1 Y N N 79.094 49.689 152.016 3.980 -3.302 -1.974 C26 6T8 8 6T8 N21 N1 N 0 1 N N N 81.317 51.625 152.148 2.340 -1.103 0.526 N21 6T8 9 6T8 C18 C8 C 0 1 N N S 82.196 52.492 152.892 1.350 -0.025 0.601 C18 6T8 10 6T8 C20 C9 C 0 1 N N N 81.765 53.946 152.703 1.823 1.161 -0.241 C20 6T8 11 6T8 C31 C10 C 0 1 Y N N 81.876 54.493 151.294 3.081 1.733 0.359 C31 6T8 12 6T8 C36 C11 C 0 1 Y N N 81.234 55.708 151.102 4.316 1.255 -0.038 C36 6T8 13 6T8 C35 C12 C 0 1 Y N N 81.253 56.339 149.875 5.470 1.780 0.513 C35 6T8 14 6T8 C34 C13 C 0 1 Y N N 81.923 55.764 148.810 5.390 2.782 1.462 C34 6T8 15 6T8 C37 C14 C 0 1 N N N 81.870 56.572 147.536 6.648 3.349 2.068 C37 6T8 16 6T8 N38 N2 N 0 1 N N N 82.494 55.884 146.406 7.007 2.575 3.264 N38 6T8 17 6T8 C33 C15 C 0 1 Y N N 82.582 54.533 148.985 4.155 3.260 1.860 C33 6T8 18 6T8 C32 C16 C 0 1 Y N N 82.559 53.894 150.226 3.001 2.739 1.304 C32 6T8 19 6T8 C17 C17 C 0 1 N N N 82.136 52.228 154.389 0.028 -0.520 0.073 C17 6T8 20 6T8 O19 O2 O 0 1 N N N 81.105 52.506 154.945 -0.011 -1.497 -0.645 O19 6T8 21 6T8 N2 N3 N 0 1 N N N 83.218 51.815 155.078 -1.111 0.122 0.399 N2 6T8 22 6T8 C1 C18 C 0 1 N N R 83.323 51.952 156.538 -2.396 -0.359 -0.113 C1 6T8 23 6T8 B4 B1 B 0 1 N N N 84.068 53.317 156.870 -2.891 0.592 -1.261 B4 6T8 24 6T8 O1 O3 O 0 1 N N N 84.105 53.716 158.230 -2.114 0.785 -2.441 O1 6T8 25 6T8 O3 O4 O 0 1 N N N 83.975 54.389 155.943 -4.134 1.285 -1.156 O3 6T8 26 6T8 C3 C19 C 0 1 N N N 84.103 50.825 157.214 -3.425 -0.370 1.019 C3 6T8 27 6T8 C11 C20 C 0 1 N N N 83.173 49.851 157.906 -4.768 -0.872 0.483 C11 6T8 28 6T8 C12 C21 C 0 1 N N N 82.916 48.653 157.018 -5.797 -0.883 1.615 C12 6T8 29 6T8 N13 N4 N 0 1 N N N 81.593 48.113 157.275 -7.082 -1.364 1.102 N13 6T8 30 6T8 C14 C22 C 0 1 N N N 81.319 46.878 157.675 -8.165 -1.461 1.943 C14 6T8 31 6T8 N15 N5 N 0 1 N N N 82.247 45.982 158.027 -8.042 -1.106 3.266 N15 6T8 32 6T8 N16 N6 N 0 1 N N N 80.101 46.543 157.662 -9.308 -1.889 1.487 N16 6T8 33 6T8 C2 C23 C 0 1 N N N 83.404 55.639 156.334 -4.014 2.681 -1.456 C2 6T8 34 6T8 C4 C24 C 0 1 N N N 83.593 54.999 158.612 -1.946 2.169 -2.772 C4 6T8 35 6T8 C5 C25 C 0 1 N N N 82.606 55.455 157.577 -3.325 2.842 -2.815 C5 6T8 36 6T8 O2 O5 O 0 1 N N N 81.621 54.448 157.332 -3.171 4.232 -3.109 O2 6T8 37 6T8 H1 H1 H 0 1 N N N 81.736 47.754 151.267 4.021 -2.768 1.377 H1 6T8 38 6T8 H2 H2 H 0 1 N N N 79.976 46.064 151.096 5.688 -4.571 1.239 H2 6T8 39 6T8 H3 H3 H 0 1 N N N 77.639 46.671 151.511 6.266 -5.555 -0.940 H3 6T8 40 6T8 H4 H4 H 0 1 N N N 77.057 49.003 151.983 5.179 -4.744 -2.993 H4 6T8 41 6T8 H5 H5 H 0 1 N N N 78.836 50.692 152.323 3.501 -2.950 -2.876 H5 6T8 42 6T8 H6 H6 H 0 1 N N N 80.479 52.015 151.767 2.772 -1.421 1.334 H6 6T8 43 6T8 H7 H7 H 0 1 N N N 83.233 52.375 152.544 1.232 0.289 1.638 H7 6T8 44 6T8 H8 H8 H 0 1 N N N 82.391 54.571 153.357 2.026 0.827 -1.259 H8 6T8 45 6T8 H9 H9 H 0 1 N N N 80.713 54.029 153.014 1.048 1.927 -0.258 H9 6T8 46 6T8 H10 H10 H 0 1 N N N 80.710 56.168 151.927 4.379 0.472 -0.779 H10 6T8 47 6T8 H11 H11 H 0 1 N N N 80.744 57.283 149.746 6.435 1.406 0.203 H11 6T8 48 6T8 H12 H12 H 0 1 N N N 82.394 57.525 147.701 7.458 3.292 1.341 H12 6T8 49 6T8 H13 H13 H 0 1 N N N 80.817 56.771 147.289 6.480 4.390 2.345 H13 6T8 50 6T8 H14 H14 H 0 1 N N N 82.433 56.459 145.590 7.105 1.595 3.045 H14 6T8 51 6T8 H15 H15 H 0 1 N N N 83.455 55.704 146.615 7.848 2.936 3.688 H15 6T8 52 6T8 H17 H17 H 0 1 N N N 83.107 54.081 148.157 4.092 4.042 2.601 H17 6T8 53 6T8 H18 H18 H 0 1 N N N 83.062 52.948 150.362 2.036 3.113 1.614 H18 6T8 54 6T8 H19 H19 H 0 1 N N N 83.978 51.400 154.578 -1.080 0.903 0.974 H19 6T8 55 6T8 H20 H20 H 0 1 N N N 82.315 51.998 156.977 -2.276 -1.369 -0.505 H20 6T8 56 6T8 H21 H21 H 0 1 N N N 84.685 50.285 156.453 -3.082 -1.030 1.815 H21 6T8 57 6T8 H22 H22 H 0 1 N N N 84.786 51.259 157.959 -3.546 0.640 1.410 H22 6T8 58 6T8 H23 H23 H 0 1 N N N 82.219 50.353 158.125 -5.111 -0.212 -0.313 H23 6T8 59 6T8 H24 H24 H 0 1 N N N 83.634 49.514 158.846 -4.647 -1.882 0.091 H24 6T8 60 6T8 H25 H25 H 0 1 N N N 83.670 47.879 157.224 -5.453 -1.543 2.412 H25 6T8 61 6T8 H26 H26 H 0 1 N N N 82.984 48.961 155.964 -5.917 0.127 2.007 H26 6T8 62 6T8 H27 H27 H 0 1 N N N 80.817 48.729 157.138 -7.169 -1.614 0.169 H27 6T8 63 6T8 H28 H28 H 0 1 N N N 81.975 45.053 158.278 -7.191 -0.788 3.606 H28 6T8 64 6T8 H29 H29 H 0 1 N N N 83.213 46.241 158.039 -8.806 -1.175 3.859 H29 6T8 65 6T8 H30 H30 H 0 1 N N N 79.972 45.589 157.933 -10.073 -1.957 2.080 H30 6T8 66 6T8 H31 H31 H 0 1 N N N 84.208 56.367 156.519 -5.006 3.132 -1.495 H31 6T8 67 6T8 H32 H32 H 0 1 N N N 82.751 56.010 155.531 -3.419 3.170 -0.685 H32 6T8 68 6T8 H33 H33 H 0 1 N N N 84.419 55.722 158.678 -1.328 2.653 -2.016 H33 6T8 69 6T8 H34 H34 H 0 1 N N N 83.094 54.922 159.589 -1.465 2.256 -3.746 H34 6T8 70 6T8 H35 H35 H 0 1 N N N 82.142 56.405 157.882 -3.931 2.371 -3.588 H35 6T8 71 6T8 H36 H36 H 0 1 N N N 81.101 54.316 158.116 -2.740 4.409 -3.957 H36 6T8 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 6T8 N38 C37 SING N N 1 6T8 C37 C34 SING N N 2 6T8 C34 C33 DOUB Y N 3 6T8 C34 C35 SING Y N 4 6T8 C33 C32 SING Y N 5 6T8 C35 C36 DOUB Y N 6 6T8 C32 C31 DOUB Y N 7 6T8 C36 C31 SING Y N 8 6T8 C31 C20 SING N N 9 6T8 C29 C30 DOUB Y N 10 6T8 C29 C28 SING Y N 11 6T8 C30 C25 SING Y N 12 6T8 C28 C27 DOUB Y N 13 6T8 C25 C22 SING N N 14 6T8 C25 C26 DOUB Y N 15 6T8 C27 C26 SING Y N 16 6T8 C22 O24 DOUB N N 17 6T8 C22 N21 SING N N 18 6T8 N21 C18 SING N N 19 6T8 C20 C18 SING N N 20 6T8 C18 C17 SING N N 21 6T8 C17 O19 DOUB N N 22 6T8 C17 N2 SING N N 23 6T8 N2 C1 SING N N 24 6T8 O3 C2 SING N N 25 6T8 O3 B4 SING N N 26 6T8 C2 C5 SING N N 27 6T8 C1 B4 SING N N 28 6T8 C1 C3 SING N N 29 6T8 B4 O1 SING N N 30 6T8 C12 N13 SING N N 31 6T8 C12 C11 SING N N 32 6T8 C3 C11 SING N N 33 6T8 N13 C14 SING N N 34 6T8 O2 C5 SING N N 35 6T8 C5 C4 SING N N 36 6T8 N16 C14 DOUB N N 37 6T8 C14 N15 SING N N 38 6T8 O1 C4 SING N N 39 6T8 C30 H1 SING N N 40 6T8 C29 H2 SING N N 41 6T8 C28 H3 SING N N 42 6T8 C27 H4 SING N N 43 6T8 C26 H5 SING N N 44 6T8 N21 H6 SING N N 45 6T8 C18 H7 SING N N 46 6T8 C20 H8 SING N N 47 6T8 C20 H9 SING N N 48 6T8 C36 H10 SING N N 49 6T8 C35 H11 SING N N 50 6T8 C37 H12 SING N N 51 6T8 C37 H13 SING N N 52 6T8 N38 H14 SING N N 53 6T8 N38 H15 SING N N 54 6T8 C33 H17 SING N N 55 6T8 C32 H18 SING N N 56 6T8 N2 H19 SING N N 57 6T8 C1 H20 SING N N 58 6T8 C3 H21 SING N N 59 6T8 C3 H22 SING N N 60 6T8 C11 H23 SING N N 61 6T8 C11 H24 SING N N 62 6T8 C12 H25 SING N N 63 6T8 C12 H26 SING N N 64 6T8 N13 H27 SING N N 65 6T8 N15 H28 SING N N 66 6T8 N15 H29 SING N N 67 6T8 N16 H30 SING N N 68 6T8 C2 H31 SING N N 69 6T8 C2 H32 SING N N 70 6T8 C4 H33 SING N N 71 6T8 C4 H34 SING N N 72 6T8 C5 H35 SING N N 73 6T8 O2 H36 SING N N 74 # 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 6T8 InChI InChI 1.03 "InChI=1S/C25H35BN6O5/c27-14-18-10-8-17(9-11-18)13-21(31-23(34)19-5-2-1-3-6-19)24(35)32-22(7-4-12-30-25(28)29)26-36-15-20(33)16-37-26/h1-3,5-6,8-11,20-22,33H,4,7,12-16,27H2,(H,31,34)(H,32,35)(H4,28,29,30)/t21-,22-/m0/s1" 6T8 InChIKey InChI 1.03 DYKCMHQIYUDANF-VXKWHMMOSA-N 6T8 SMILES_CANONICAL CACTVS 3.385 "NCc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)B3OCC(O)CO3)cc1" 6T8 SMILES CACTVS 3.385 "NCc1ccc(C[CH](NC(=O)c2ccccc2)C(=O)N[CH](CCCNC(N)=N)B3OCC(O)CO3)cc1" 6T8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "[H]/N=C(/N)\NCCC[C@@H](B1OCC(CO1)O)NC(=O)[C@H](Cc2ccc(cc2)CN)NC(=O)c3ccccc3" 6T8 SMILES "OpenEye OEToolkits" 2.0.5 "B1(OCC(CO1)O)C(CCCNC(=N)N)NC(=O)C(Cc2ccc(cc2)CN)NC(=O)c3ccccc3" # 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 6T8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[(2~{S})-3-[4-(aminomethyl)phenyl]-1-[[(1~{R})-4-carbamimidamido-1-(5-oxidanyl-1,3,2-dioxaborinan-2-yl)butyl]amino]-1-oxidanylidene-propan-2-yl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6T8 "Create component" 2016-06-20 EBI 6T8 "Initial release" 2016-07-06 RCSB #