data_CIX # _chem_comp.id CIX _chem_comp.name "N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-leucinamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H42 B N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms MG262 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-02 _chem_comp.pdbx_modified_date 2021-03-01 _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 491.428 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CIX _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 4FWH _chem_comp.pdbx_subcomponent_list "PHQ LEU LEU BLE" _chem_comp.pdbx_processing_site PDBJ # # 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 CIX C1 C1 C 0 1 Y N N 5.802 -24.031 -31.506 8.259 -0.555 0.794 C1 PHQ 1 CIX C2 C2 C 0 1 Y N N 5.812 -25.122 -30.651 9.364 0.066 1.347 C2 PHQ 2 CIX C3 C3 C 0 1 Y N N 6.892 -25.307 -29.795 9.699 1.350 0.961 C3 PHQ 3 CIX C4 C4 C 0 1 Y N N 7.980 -24.444 -29.817 8.931 2.013 0.023 C4 PHQ 4 CIX C5 C5 C 0 1 Y N N 7.962 -23.355 -30.671 7.826 1.393 -0.529 C5 PHQ 5 CIX C6 C6 C 0 1 Y N N 6.870 -23.162 -31.488 7.490 0.108 -0.144 C6 PHQ 6 CIX C7 C7 C 0 1 N N N 6.885 -22.045 -32.444 6.286 -0.569 -0.746 C7 PHQ 7 CIX O8 O8 O 0 1 N N N 8.082 -21.612 -32.857 5.114 -0.280 0.062 O12 PHQ 8 CIX C9 C9 C 0 1 N N N 9.035 -22.419 -33.396 3.946 -0.814 -0.342 C14 PHQ 9 CIX O10 O10 O 0 1 N N N 9.791 -23.029 -32.632 3.907 -1.503 -1.342 O15 PHQ 10 CIX N11 N11 N 0 1 N N N 9.186 -22.345 -34.724 2.821 -0.585 0.363 N LEU 11 CIX C12 C12 C 0 1 N N S 10.219 -23.071 -35.434 1.533 -1.074 -0.135 CA LEU 12 CIX C17 C17 C 0 1 N N N 11.392 -22.090 -35.638 0.429 -0.174 0.359 C LEU 13 CIX O18 O18 O 0 1 N N N 11.195 -20.872 -35.840 0.651 0.629 1.241 O LEU 14 CIX C13 C13 C 0 1 N N N 9.789 -23.604 -36.755 1.296 -2.497 0.374 CB LEU 15 CIX C14 C14 C 0 1 N N N 8.689 -24.826 -36.664 0.026 -3.062 -0.266 CG LEU 16 CIX C15 C15 C 0 1 N N N 8.388 -25.458 -38.019 0.244 -3.231 -1.771 CD1 LEU 17 CIX C16 C16 C 0 1 N N N 9.041 -26.025 -35.702 -0.298 -4.421 0.358 CD2 LEU 18 CIX N19 N19 N 0 1 N N N 12.564 -22.689 -35.615 -0.803 -0.261 -0.179 N LEU 19 CIX C20 C20 C 0 1 N N S 13.916 -22.070 -35.889 -1.845 0.690 0.217 CA LEU 20 CIX C25 C25 C 0 1 N N N 14.642 -22.867 -37.032 -3.201 0.069 0.002 C LEU 21 CIX O26 O26 O 0 1 N N N 14.700 -24.093 -37.000 -3.289 -1.057 -0.439 O LEU 22 CIX C21 C21 C 0 1 N N N 14.701 -22.308 -34.730 -1.725 1.959 -0.629 CB LEU 23 CIX C22 C22 C 0 1 N N N 14.810 -21.139 -33.826 -0.400 2.657 -0.317 CG LEU 24 CIX C23 C23 C 0 1 N N N 13.670 -20.072 -33.964 -0.222 3.856 -1.251 CD1 LEU 25 CIX C24 C24 C 0 1 N N N 14.921 -21.728 -32.401 -0.406 3.138 1.135 CD2 LEU 26 CIX C28 C28 C 0 1 N N R 15.765 -22.533 -39.257 -5.634 0.162 0.091 CA BLE 27 CIX C29 C29 C 0 1 N N N 15.010 -22.036 -40.492 -6.517 0.429 1.311 CB BLE 28 CIX C30 C30 C 0 1 N N N 13.528 -22.432 -40.591 -7.894 -0.201 1.093 CG BLE 29 CIX C31 C31 C 0 1 N N N 13.297 -23.970 -40.667 -7.752 -1.723 1.021 CD1 BLE 30 CIX C32 C32 C 0 1 N N N 12.874 -21.948 -41.878 -8.816 0.171 2.255 CD2 BLE 31 CIX N27 N27 N 0 1 N N N 15.031 -22.127 -38.031 -4.316 0.765 0.300 N BLE 32 CIX B33 B33 B 0 1 N N N 17.367 -22.290 -39.327 -6.300 0.789 -1.185 B BLE 33 CIX O34 O34 O 0 1 N N N 17.716 -20.928 -39.183 -7.203 0.019 -1.966 O1 BLE 34 CIX O35 O35 O 0 1 N N N 17.949 -22.982 -38.350 -6.001 2.125 -1.558 O2 BLE 35 CIX H38 H38 H 0 1 N N N 4.971 -23.865 -32.175 7.999 -1.560 1.092 H1 PHQ 36 CIX H39 H39 H 0 1 N N N 4.989 -25.821 -30.650 9.964 -0.452 2.080 H2 PHQ 37 CIX H40 H40 H 0 1 N N N 6.885 -26.135 -29.102 10.562 1.836 1.393 H3 PHQ 38 CIX H41 H41 H 0 1 N N N 8.830 -24.621 -29.175 9.193 3.017 -0.278 H4 PHQ 39 CIX H42 H42 H 0 1 N N N 8.793 -22.666 -30.696 7.225 1.911 -1.262 H5 PHQ 40 CIX H36 H36 H 0 1 N N N 6.371 -21.196 -31.970 6.129 -0.198 -1.759 H71 PHQ 41 CIX H37 H37 H 0 1 N N N 6.323 -22.363 -33.334 6.451 -1.646 -0.775 H72 PHQ 42 CIX H35 H35 H 0 1 N N N 8.561 -21.765 -35.247 2.864 -0.097 1.200 H LEU 43 CIX H25 H25 H 0 1 N N N 10.573 -23.906 -34.811 1.541 -1.074 -1.225 HA LEU 44 CIX H26 H26 H 0 1 N N N 10.679 -23.979 -37.282 2.147 -3.124 0.108 HB2 LEU 45 CIX H27 H27 H 0 1 N N N 9.342 -22.780 -37.331 1.180 -2.481 1.457 HB3 LEU 46 CIX H28 H28 H 0 1 N N N 7.757 -24.376 -36.291 -0.804 -2.377 -0.094 HG LEU 47 CIX H32 H32 H 0 1 N N N 7.650 -26.264 -37.893 -0.683 -3.563 -2.237 HD11 LEU 48 CIX H33 H33 H 0 1 N N N 7.983 -24.693 -38.698 0.547 -2.277 -2.203 HD12 LEU 49 CIX H34 H34 H 0 1 N N N 9.314 -25.873 -38.444 1.025 -3.972 -1.944 HD13 LEU 50 CIX H29 H29 H 0 1 N N N 9.270 -25.636 -34.699 -0.454 -4.301 1.430 HD21 LEU 51 CIX H30 H30 H 0 1 N N N 8.183 -26.711 -35.642 -1.202 -4.824 -0.098 HD22 LEU 52 CIX H31 H31 H 0 1 N N N 9.915 -26.565 -36.094 0.532 -5.107 0.186 HD23 LEU 53 CIX H24 H24 H 0 1 N N N 12.560 -23.664 -35.391 -1.001 -0.953 -0.829 H LEU 54 CIX H14 H14 H 0 1 N N N 13.832 -21.004 -36.146 -1.724 0.943 1.271 HA LEU 55 CIX H15 H15 H 0 1 N N N 14.247 -23.138 -34.169 -1.757 1.696 -1.686 HB2 LEU 56 CIX H16 H16 H 0 1 N N N 15.714 -22.593 -35.051 -2.552 2.630 -0.397 HB3 LEU 57 CIX H17 H17 H 0 1 N N N 15.759 -20.627 -34.043 0.423 1.957 -0.465 HG LEU 58 CIX H21 H21 H 0 1 N N N 13.846 -19.252 -33.252 -1.045 4.556 -1.103 HD11 LEU 59 CIX H22 H22 H 0 1 N N N 13.664 -19.673 -34.989 0.722 4.353 -1.029 HD12 LEU 60 CIX H23 H23 H 0 1 N N N 12.699 -20.543 -33.748 -0.218 3.514 -2.286 HD13 LEU 61 CIX H18 H18 H 0 1 N N N 15.006 -20.910 -31.671 0.539 3.635 1.357 HD21 LEU 62 CIX H19 H19 H 0 1 N N N 14.024 -22.325 -32.180 -1.228 3.838 1.283 HD22 LEU 63 CIX H20 H20 H 0 1 N N N 15.812 -22.369 -32.338 -0.532 2.284 1.800 HD23 LEU 64 CIX H10 H10 H 0 1 N N N 15.667 -23.628 -39.297 -5.523 -0.914 -0.049 HA BLE 65 CIX H8 H8 H 0 1 N N N 15.523 -22.433 -41.380 -6.054 -0.006 2.197 HB2 BLE 66 CIX H9 H9 H 0 1 N N N 15.064 -20.937 -40.498 -6.628 1.505 1.450 HB3 BLE 67 CIX H4 H4 H 0 1 N N N 12.983 -22.028 -39.725 -8.319 0.168 0.159 HG BLE 68 CIX H1 H1 H 0 1 N N N 13.731 -24.451 -39.778 -8.733 -2.172 0.866 HD11 BLE 69 CIX H2 H2 H 0 1 N N N 12.217 -24.177 -40.706 -7.095 -1.989 0.193 HD12 BLE 70 CIX H3 H3 H 0 1 N N N 13.779 -24.369 -41.572 -7.327 -2.093 1.955 HD13 BLE 71 CIX H5 H5 H 0 1 N N N 12.969 -20.854 -41.949 -8.917 1.255 2.306 HD21 BLE 72 CIX H6 H6 H 0 1 N N N 13.371 -22.416 -42.740 -9.797 -0.278 2.100 HD22 BLE 73 CIX H7 H7 H 0 1 N N N 11.809 -22.224 -41.874 -8.391 -0.198 3.189 HD23 BLE 74 CIX H13 H13 H 0 1 N N N 14.805 -21.155 -37.964 -4.245 1.666 0.652 H BLE 75 CIX H12 H12 H 0 1 N N N 18.660 -20.836 -39.230 -7.344 -0.878 -1.634 HO1 BLE 76 CIX H11 H11 H 0 1 N N N 18.889 -22.847 -38.382 -5.377 2.569 -0.967 HO2 BLE 77 # # 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 CIX C32 C30 SING N N 1 CIX C31 C30 SING N N 2 CIX C30 C29 SING N N 3 CIX C29 C28 SING N N 4 CIX B33 C28 SING N N 5 CIX B33 O34 SING N N 6 CIX B33 O35 SING N N 7 CIX C28 N27 SING N N 8 CIX N27 C25 SING N N 9 CIX C15 C14 SING N N 10 CIX C25 O26 DOUB N N 11 CIX C25 C20 SING N N 12 CIX C13 C14 SING N N 13 CIX C13 C12 SING N N 14 CIX C14 C16 SING N N 15 CIX C20 N19 SING N N 16 CIX C20 C21 SING N N 17 CIX O18 C17 DOUB N N 18 CIX C17 N19 SING N N 19 CIX C17 C12 SING N N 20 CIX C12 N11 SING N N 21 CIX C21 C22 SING N N 22 CIX N11 C9 SING N N 23 CIX C23 C22 SING N N 24 CIX C22 C24 SING N N 25 CIX C9 O8 SING N N 26 CIX C9 O10 DOUB N N 27 CIX O8 C7 SING N N 28 CIX C7 C6 SING N N 29 CIX C1 C6 DOUB Y N 30 CIX C1 C2 SING Y N 31 CIX C6 C5 SING Y N 32 CIX C5 C4 DOUB Y N 33 CIX C2 C3 DOUB Y N 34 CIX C4 C3 SING Y N 35 CIX C31 H1 SING N N 36 CIX C31 H2 SING N N 37 CIX C31 H3 SING N N 38 CIX C30 H4 SING N N 39 CIX C32 H5 SING N N 40 CIX C32 H6 SING N N 41 CIX C32 H7 SING N N 42 CIX C29 H8 SING N N 43 CIX C29 H9 SING N N 44 CIX C28 H10 SING N N 45 CIX O35 H11 SING N N 46 CIX O34 H12 SING N N 47 CIX N27 H13 SING N N 48 CIX C20 H14 SING N N 49 CIX C21 H15 SING N N 50 CIX C21 H16 SING N N 51 CIX C22 H17 SING N N 52 CIX C24 H18 SING N N 53 CIX C24 H19 SING N N 54 CIX C24 H20 SING N N 55 CIX C23 H21 SING N N 56 CIX C23 H22 SING N N 57 CIX C23 H23 SING N N 58 CIX N19 H24 SING N N 59 CIX C12 H25 SING N N 60 CIX C13 H26 SING N N 61 CIX C13 H27 SING N N 62 CIX C14 H28 SING N N 63 CIX C16 H29 SING N N 64 CIX C16 H30 SING N N 65 CIX C16 H31 SING N N 66 CIX C15 H32 SING N N 67 CIX C15 H33 SING N N 68 CIX C15 H34 SING N N 69 CIX N11 H35 SING N N 70 CIX C7 H36 SING N N 71 CIX C7 H37 SING N N 72 CIX C1 H38 SING N N 73 CIX C2 H39 SING N N 74 CIX C3 H40 SING N N 75 CIX C4 H41 SING N N 76 CIX C5 H42 SING N N 77 # # 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 CIX SMILES ACDLabs 12.01 "O=C(NC(B(O)O)CC(C)C)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C" CIX InChI InChI 1.03 "InChI=1S/C25H42BN3O6/c1-16(2)12-20(24(31)29-22(26(33)34)14-18(5)6)27-23(30)21(13-17(3)4)28-25(32)35-15-19-10-8-7-9-11-19/h7-11,16-18,20-22,33-34H,12-15H2,1-6H3,(H,27,30)(H,28,32)(H,29,31)/t20-,21-,22-/m0/s1" CIX InChIKey InChI 1.03 MWKOOGAFELWOCD-FKBYEOEOSA-N CIX SMILES_CANONICAL CACTVS 3.370 "CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)B(O)O" CIX SMILES CACTVS 3.370 "CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)B(O)O" CIX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "B([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)(O)O" CIX SMILES "OpenEye OEToolkits" 1.7.6 "B(C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)(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 CIX "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-leucinamide" CIX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]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 CIX "Create component" 2012-08-02 PDBJ CIX "Initial release" 2013-06-26 RCSB CIX "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CIX _pdbx_chem_comp_synonyms.name MG262 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##