data_JT7 # _chem_comp.id JT7 _chem_comp.name "N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H30 B Cl N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-01 _chem_comp.pdbx_modified_date 2019-06-21 _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 412.716 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JT7 _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 6BHM _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 JT7 CL01 CL1 CL 0 0 N N N -38.065 56.676 -39.003 4.308 -1.429 -1.568 CL01 JT7 1 JT7 O02 O1 O 0 1 N N N -40.622 56.491 -47.560 -5.687 1.242 2.007 O02 JT7 2 JT7 O03 O2 O 0 1 N N N -40.668 53.687 -46.565 -4.939 -1.096 1.852 O03 JT7 3 JT7 C04 C1 C 0 1 N N R -42.047 55.892 -45.426 -4.224 0.550 -0.016 C04 JT7 4 JT7 C05 C2 C 0 1 N N N -43.061 57.041 -45.527 -5.170 0.326 -1.198 C05 JT7 5 JT7 C06 C3 C 0 1 N N N -44.416 56.593 -46.191 -6.388 1.241 -1.058 C06 JT7 6 JT7 C07 C4 C 0 1 N N N -45.294 55.875 -45.225 -5.944 2.701 -1.166 C07 JT7 7 JT7 C08 C5 C 0 1 N N N -45.208 57.785 -46.707 -7.391 0.929 -2.170 C08 JT7 8 JT7 N09 N1 N 0 1 N N N -40.885 56.306 -44.736 -3.058 -0.326 -0.151 N09 JT7 9 JT7 C10 C6 C 0 1 N N N -40.742 56.131 -43.369 -1.820 0.162 0.064 C10 JT7 10 JT7 O11 O3 O 0 1 N N N -41.670 55.648 -42.744 -1.672 1.327 0.369 O11 JT7 11 JT7 C12 C7 C 0 1 N N S -39.402 56.561 -42.689 -0.620 -0.739 -0.075 C12 JT7 12 JT7 C13 C8 C 0 1 N N N -38.524 55.355 -42.736 -0.737 -1.900 0.915 C13 JT7 13 JT7 C14 C9 C 0 1 N N N -37.094 55.748 -42.261 0.415 -2.881 0.690 C14 JT7 14 JT7 C15 C10 C 0 1 N N N -36.304 54.430 -42.171 0.370 -3.975 1.758 C15 JT7 15 JT7 C16 C11 C 0 1 N N N -36.319 56.554 -43.321 0.281 -3.515 -0.696 C16 JT7 16 JT7 N17 N2 N 0 1 N N N -39.709 56.906 -41.344 0.598 0.023 0.209 N17 JT7 17 JT7 C18 C12 C 0 1 N N N -39.694 58.222 -40.810 1.776 -0.371 -0.314 C18 JT7 18 JT7 O19 O4 O 0 1 N N N -39.356 59.151 -41.471 1.828 -1.360 -1.020 O19 JT7 19 JT7 C20 C13 C 0 1 Y N N -40.149 58.400 -39.361 3.004 0.396 -0.029 C20 JT7 20 JT7 C21 C14 C 0 1 Y N N -41.253 59.197 -38.994 2.947 1.533 0.783 C21 JT7 21 JT7 C22 C15 C 0 1 Y N N -41.604 59.299 -37.636 4.094 2.246 1.047 C22 JT7 22 JT7 C23 C16 C 0 1 Y N N -40.903 58.533 -36.671 5.309 1.839 0.507 C23 JT7 23 JT7 C24 C17 C 0 1 Y N N -39.834 57.754 -37.101 5.371 0.710 -0.301 C24 JT7 24 JT7 C25 C18 C 0 1 Y N N -39.456 57.672 -38.447 4.229 -0.014 -0.565 C25 JT7 25 JT7 O26 O5 O 0 1 N N N -41.205 58.586 -35.267 6.437 2.546 0.770 O26 JT7 26 JT7 C27 C19 C 0 1 N N N -40.750 57.642 -34.285 7.651 2.072 0.183 C27 JT7 27 JT7 B28 B1 B 0 1 N N N -41.285 55.230 -46.757 -4.974 0.221 1.323 B28 JT7 28 JT7 H1 H1 H 0 1 N N N -41.199 57.243 -47.501 -5.654 2.104 1.571 H1 JT7 29 JT7 H2 H2 H 0 1 N N N -41.273 53.166 -46.050 -4.429 -1.721 1.317 H2 JT7 30 JT7 H3 H3 H 0 1 N N N -42.524 55.059 -44.888 -3.898 1.590 -0.004 H3 JT7 31 JT7 H4 H4 H 0 1 N N N -42.621 57.847 -46.132 -4.649 0.554 -2.128 H4 JT7 32 JT7 H5 H5 H 0 1 N N N -43.271 57.416 -44.514 -5.496 -0.714 -1.210 H5 JT7 33 JT7 H6 H6 H 0 1 N N N -44.183 55.927 -47.035 -6.857 1.075 -0.088 H6 JT7 34 JT7 H7 H7 H 0 1 N N N -44.761 55.001 -44.824 -5.475 2.868 -2.135 H7 JT7 35 JT7 H8 H8 H 0 1 N N N -45.562 56.552 -44.400 -6.812 3.353 -1.066 H8 JT7 36 JT7 H9 H9 H 0 1 N N N -46.209 55.543 -45.738 -5.229 2.923 -0.373 H9 JT7 37 JT7 H10 H10 H 0 1 N N N -46.145 57.434 -47.163 -7.707 -0.111 -2.093 H10 JT7 38 JT7 H11 H11 H 0 1 N N N -45.438 58.462 -45.871 -8.259 1.581 -2.069 H11 JT7 39 JT7 H12 H12 H 0 1 N N N -44.613 58.322 -47.460 -6.922 1.095 -3.139 H12 JT7 40 JT7 H13 H13 H 0 1 N N N -40.144 56.738 -45.250 -3.177 -1.257 -0.395 H13 JT7 41 JT7 H14 H14 H 0 1 N N N -38.951 57.400 -43.240 -0.576 -1.131 -1.091 H14 JT7 42 JT7 H15 H15 H 0 1 N N N -38.931 54.577 -42.074 -0.692 -1.515 1.934 H15 JT7 43 JT7 H16 H16 H 0 1 N N N -38.478 54.973 -43.766 -1.687 -2.413 0.762 H16 JT7 44 JT7 H17 H17 H 0 1 N N N -37.122 56.271 -41.294 1.364 -2.348 0.755 H17 JT7 45 JT7 H18 H18 H 0 1 N N N -36.777 53.768 -41.431 -0.578 -4.508 1.693 H18 JT7 46 JT7 H19 H19 H 0 1 N N N -36.300 53.937 -43.154 1.191 -4.674 1.597 H19 JT7 47 JT7 H20 H20 H 0 1 N N N -35.269 54.643 -41.864 0.466 -3.523 2.745 H20 JT7 48 JT7 H21 H21 H 0 1 N N N -35.320 56.804 -42.934 -0.668 -4.048 -0.761 H21 JT7 49 JT7 H22 H22 H 0 1 N N N -36.218 55.953 -44.237 0.313 -2.736 -1.457 H22 JT7 50 JT7 H23 H23 H 0 1 N N N -36.866 57.481 -43.549 1.102 -4.214 -0.857 H23 JT7 51 JT7 H24 H24 H 0 1 N N N -39.956 56.161 -40.724 0.557 0.812 0.772 H24 JT7 52 JT7 H25 H25 H 0 1 N N N -41.822 59.723 -39.747 2.004 1.851 1.202 H25 JT7 53 JT7 H26 H26 H 0 1 N N N -42.403 59.957 -37.330 4.051 3.125 1.673 H26 JT7 54 JT7 H27 H27 H 0 1 N N N -39.274 57.191 -36.369 6.317 0.397 -0.719 H27 JT7 55 JT7 H28 H28 H 0 1 N N N -41.133 57.929 -33.295 7.553 2.069 -0.902 H28 JT7 56 JT7 H29 H29 H 0 1 N N N -41.118 56.638 -34.543 8.474 2.726 0.472 H29 JT7 57 JT7 H30 H30 H 0 1 N N N -39.650 57.635 -34.265 7.852 1.059 0.533 H30 JT7 58 # # 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 JT7 O02 B28 SING N N 1 JT7 B28 O03 SING N N 2 JT7 B28 C04 SING N N 3 JT7 C08 C06 SING N N 4 JT7 C06 C05 SING N N 5 JT7 C06 C07 SING N N 6 JT7 C05 C04 SING N N 7 JT7 C04 N09 SING N N 8 JT7 N09 C10 SING N N 9 JT7 C10 O11 DOUB N N 10 JT7 C10 C12 SING N N 11 JT7 C16 C14 SING N N 12 JT7 C13 C12 SING N N 13 JT7 C13 C14 SING N N 14 JT7 C12 N17 SING N N 15 JT7 C14 C15 SING N N 16 JT7 O19 C18 DOUB N N 17 JT7 N17 C18 SING N N 18 JT7 C18 C20 SING N N 19 JT7 C20 C21 DOUB Y N 20 JT7 C20 C25 SING Y N 21 JT7 CL01 C25 SING N N 22 JT7 C21 C22 SING Y N 23 JT7 C25 C24 DOUB Y N 24 JT7 C22 C23 DOUB Y N 25 JT7 C24 C23 SING Y N 26 JT7 C23 O26 SING N N 27 JT7 O26 C27 SING N N 28 JT7 O02 H1 SING N N 29 JT7 O03 H2 SING N N 30 JT7 C04 H3 SING N N 31 JT7 C05 H4 SING N N 32 JT7 C05 H5 SING N N 33 JT7 C06 H6 SING N N 34 JT7 C07 H7 SING N N 35 JT7 C07 H8 SING N N 36 JT7 C07 H9 SING N N 37 JT7 C08 H10 SING N N 38 JT7 C08 H11 SING N N 39 JT7 C08 H12 SING N N 40 JT7 N09 H13 SING N N 41 JT7 C12 H14 SING N N 42 JT7 C13 H15 SING N N 43 JT7 C13 H16 SING N N 44 JT7 C14 H17 SING N N 45 JT7 C15 H18 SING N N 46 JT7 C15 H19 SING N N 47 JT7 C15 H20 SING N N 48 JT7 C16 H21 SING N N 49 JT7 C16 H22 SING N N 50 JT7 C16 H23 SING N N 51 JT7 N17 H24 SING N N 52 JT7 C21 H25 SING N N 53 JT7 C22 H26 SING N N 54 JT7 C24 H27 SING N N 55 JT7 C27 H28 SING N N 56 JT7 C27 H29 SING N N 57 JT7 C27 H30 SING N N 58 # # 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 JT7 SMILES ACDLabs 12.01 "Clc1c(C(NC(C(NC(CC(C)C)B(O)O)=O)CC(C)C)=O)ccc(OC)c1" JT7 InChI InChI 1.03 "InChI=1S/C19H30BClN2O5/c1-11(2)8-16(19(25)23-17(20(26)27)9-12(3)4)22-18(24)14-7-6-13(28-5)10-15(14)21/h6-7,10-12,16-17,26-27H,8-9H2,1-5H3,(H,22,24)(H,23,25)/t16-,17-/m0/s1" JT7 InChIKey InChI 1.03 IUZAVACFOSUDSF-IRXDYDNUSA-N JT7 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)B(O)O)c(Cl)c1" JT7 SMILES CACTVS 3.385 "COc1ccc(C(=O)N[CH](CC(C)C)C(=O)N[CH](CC(C)C)B(O)O)c(Cl)c1" JT7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(cc1Cl)OC)(O)O" JT7 SMILES "OpenEye OEToolkits" 2.0.6 "B(C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(cc1Cl)OC)(O)O" # # 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 JT7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide" JT7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(1~{R})-1-[[(2~{S})-2-[(2-chloranyl-4-methoxy-phenyl)carbonylamino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JT7 "Create component" 2017-11-01 RCSB JT7 "Initial release" 2019-06-26 RCSB ##