data_UTX # _chem_comp.id UTX _chem_comp.name "2-cyano-3-((6-(((2-((2-cyanoethyl)(borocaptate-10B)sulfonio)acetyl)carbamoyl)oxy)hexyl)amino)quinoxaline 1,4-dioxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H29 B12 N6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms UTX-97 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-08 _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 607.289 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UTX _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 5B5J _chem_comp.pdbx_subcomponent_list ? _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 UTX N3C N1 N 0 1 N N N -42.830 -10.188 -14.369 -42.830 -10.188 -14.369 N3C UTX 1 UTX C3C C1 C 0 1 N N N -43.575 -10.603 -15.186 -43.575 -10.603 -15.186 C3C UTX 2 UTX C2C C2 C 0 1 N N N -44.544 -11.139 -16.192 -44.544 -11.139 -16.192 C2C UTX 3 UTX C1C C3 C 0 1 N N N -43.859 -11.731 -17.446 -43.859 -11.731 -17.446 C1C UTX 4 UTX S S1 S 0 1 N N N -45.011 -12.112 -18.688 -45.011 -12.112 -18.688 S UTX 5 UTX B12 B1 B 0 1 N N N -45.780 -10.577 -19.342 -45.780 -10.577 -19.342 B12 UTX 6 UTX B7 B2 B 0 1 N N N -47.395 -10.493 -19.624 -47.395 -10.493 -19.624 B7 UTX 7 UTX B8 B3 B 0 1 N N N -46.779 -9.659 -18.447 -46.779 -9.659 -18.447 B8 UTX 8 UTX B2 B4 B 0 1 N N N -47.950 -9.011 -19.383 -47.950 -9.011 -19.383 B2 UTX 9 UTX B9 B5 B 0 1 N N N -45.387 -9.048 -18.948 -45.387 -9.048 -18.948 B9 UTX 10 UTX B3 B6 B 0 1 N N N -46.747 -8.145 -18.952 -46.747 -8.145 -18.952 B3 UTX 11 UTX B10 B7 B 0 1 N N N -45.125 -9.542 -20.457 -45.125 -9.542 -20.457 B10 UTX 12 UTX B4 B8 B 0 1 N N N -45.731 -8.047 -20.163 -45.731 -8.047 -20.163 B4 UTX 13 UTX B11 B9 B 0 1 N N N -46.371 -10.457 -20.870 -46.371 -10.457 -20.870 B11 UTX 14 UTX B5 B10 B 0 1 N N N -46.291 -8.900 -21.376 -46.291 -8.900 -21.376 B5 UTX 15 UTX B6 B11 B 0 1 N N N -47.679 -9.513 -20.862 -47.679 -9.513 -20.862 B6 UTX 16 UTX B1 B12 B 0 1 N N N -47.244 -8.106 -20.415 -47.244 -8.106 -20.415 B1 UTX 17 UTX C2B C4 C 0 1 N N N -44.039 -12.628 -19.989 -44.039 -12.628 -19.989 C2B UTX 18 UTX C1B C5 C 0 1 N N N -43.459 -14.002 -19.780 -43.459 -14.002 -19.780 C1B UTX 19 UTX O1B O1 O 0 1 N N N -43.826 -14.739 -18.851 -43.826 -14.739 -18.851 O1B UTX 20 UTX N N2 N 0 1 N N N -42.516 -14.332 -20.672 -42.516 -14.332 -20.672 N UTX 21 UTX C C6 C 0 1 N N N -41.564 -15.390 -20.480 -41.564 -15.390 -20.480 C UTX 22 UTX O O2 O 0 1 N N N -42.070 -16.553 -19.941 -42.070 -16.553 -19.941 O UTX 23 UTX O6A O3 O 0 1 N N N -40.800 -15.562 -21.621 -40.800 -15.562 -21.621 O6A UTX 24 UTX C6A C7 C 0 1 N N N -39.928 -16.743 -21.688 -39.928 -16.743 -21.688 C6A UTX 25 UTX C5A C8 C 0 1 N N N -38.713 -16.257 -22.444 -38.713 -16.257 -22.444 C5A UTX 26 UTX C4A C9 C 0 1 N N N -37.774 -15.536 -21.493 -37.774 -15.536 -21.493 C4A UTX 27 UTX C3A C10 C 0 1 N N N -36.651 -14.738 -22.188 -36.651 -14.738 -22.188 C3A UTX 28 UTX C2A C11 C 0 1 N N N -35.945 -13.832 -21.181 -35.945 -13.832 -21.181 C2A UTX 29 UTX C1A C12 C 0 1 N N N -34.947 -12.823 -21.830 -34.947 -12.823 -21.830 C1A UTX 30 UTX N3 N3 N 0 1 N N N -35.630 -11.641 -22.356 -35.630 -11.641 -22.356 N3 UTX 31 UTX C3 C13 C 0 1 N N S -36.229 -10.673 -21.573 -36.229 -10.673 -21.573 C3 UTX 32 UTX C2 C14 C 0 1 N N S -36.216 -10.609 -20.175 -36.216 -10.609 -20.175 C2 UTX 33 UTX CC2 C15 C 0 1 N N N -35.549 -11.496 -19.512 -35.549 -11.496 -19.512 CC2 UTX 34 UTX NC2 N4 N 0 1 N N N -34.935 -12.287 -18.908 -34.935 -12.287 -18.908 NC2 UTX 35 UTX N4 N5 N 0 1 N N N -36.888 -9.797 -22.302 -36.888 -9.797 -22.302 N4 UTX 36 UTX O4 O4 O 0 1 N N N -36.848 -9.971 -23.548 -36.848 -9.971 -23.548 O4 UTX 37 UTX C5 C16 C 0 1 Y N N -37.580 -8.708 -21.711 -37.580 -8.708 -21.711 C5 UTX 38 UTX C10 C17 C 0 1 Y N N -37.598 -8.578 -20.244 -37.598 -8.578 -20.244 C10 UTX 39 UTX N1 N6 N 0 1 N N N -36.879 -9.572 -19.521 -36.879 -9.572 -19.521 N1 UTX 40 UTX O1 O5 O 0 1 N N N -36.925 -9.464 -18.267 -36.925 -9.464 -18.267 O1 UTX 41 UTX C9 C18 C 0 1 Y N N -38.298 -7.485 -19.629 -38.298 -7.485 -19.629 C9 UTX 42 UTX C8 C19 C 0 1 Y N N -38.939 -6.584 -20.477 -38.939 -6.584 -20.477 C8 UTX 43 UTX C7 C20 C 0 1 Y N N -38.912 -6.725 -21.861 -38.912 -6.725 -21.861 C7 UTX 44 UTX C6 C21 C 0 1 Y N N -38.255 -7.783 -22.494 -38.255 -7.783 -22.494 C6 UTX 45 UTX H1 H1 H 0 1 N N N -45.142 -11.930 -15.715 -45.141 -11.930 -15.715 H1 UTX 46 UTX H2 H2 H 0 1 N N N -45.206 -10.320 -16.510 -45.206 -10.320 -16.510 H2 UTX 47 UTX H3 H3 H 0 1 N N N -43.140 -10.997 -17.839 -43.140 -10.997 -17.840 H3 UTX 48 UTX H4 H4 H 0 1 N N N -43.326 -12.650 -17.161 -43.326 -12.650 -17.160 H4 UTX 49 UTX H5 H5 H 0 1 N N N -44.653 -12.642 -20.902 -44.653 -12.642 -20.902 H5 UTX 50 UTX H6 H6 H 0 1 N N N -43.212 -11.913 -20.114 -43.212 -11.913 -20.114 H6 UTX 51 UTX H7 H7 H 0 1 N N N -42.472 -13.810 -21.524 -42.472 -13.810 -21.524 H7 UTX 52 UTX H10 H10 H 0 1 N N N -39.651 -17.082 -20.679 -39.651 -17.082 -20.679 H10 UTX 53 UTX H11 H11 H 0 1 N N N -40.422 -17.564 -22.228 -40.422 -17.564 -22.228 H11 UTX 54 UTX H12 H12 H 0 1 N N N -38.192 -17.117 -22.891 -38.192 -17.117 -22.891 H12 UTX 55 UTX H13 H13 H 0 1 N N N -39.029 -15.566 -23.239 -39.029 -15.566 -23.240 H13 UTX 56 UTX H14 H14 H 0 1 N N N -38.369 -14.837 -20.887 -38.369 -14.837 -20.887 H14 UTX 57 UTX H15 H15 H 0 1 N N N -37.308 -16.285 -20.836 -37.308 -16.285 -20.836 H15 UTX 58 UTX H16 H16 H 0 1 N N N -35.921 -15.439 -22.620 -35.921 -15.439 -22.620 H16 UTX 59 UTX H17 H17 H 0 1 N N N -37.086 -14.122 -22.989 -37.086 -14.122 -22.989 H17 UTX 60 UTX H18 H18 H 0 1 N N N -36.709 -13.260 -20.634 -36.709 -13.260 -20.634 H18 UTX 61 UTX H19 H19 H 0 1 N N N -35.387 -14.466 -20.476 -35.387 -14.466 -20.476 H19 UTX 62 UTX H20 H20 H 0 1 N N N -34.219 -12.504 -21.069 -34.219 -12.504 -21.069 H20 UTX 63 UTX H21 H21 H 0 1 N N N -34.420 -13.325 -22.654 -34.420 -13.325 -22.654 H21 UTX 64 UTX H22 H22 H 0 1 N N N -34.948 -11.159 -22.906 -34.948 -11.159 -22.906 H22 UTX 65 UTX H23 H23 H 0 1 N N N -37.351 -9.290 -23.980 -37.351 -9.290 -23.979 H23 UTX 66 UTX H24 H24 H 0 1 N N N -37.425 -8.690 -18.033 -37.424 -8.690 -18.033 H24 UTX 67 UTX H25 H25 H 0 1 N N N -38.326 -7.367 -18.556 -38.326 -7.367 -18.556 H25 UTX 68 UTX H26 H26 H 0 1 N N N -39.474 -5.750 -20.047 -39.473 -5.750 -20.046 H26 UTX 69 UTX H27 H27 H 0 1 N N N -39.418 -5.989 -22.469 -39.418 -5.989 -22.469 H27 UTX 70 UTX H28 H28 H 0 1 N N N -38.272 -7.879 -23.570 -38.272 -7.879 -23.570 H28 UTX 71 UTX H8 H8 H 0 1 N N N -35.322 -10.053 -21.623 -35.322 -10.053 -21.623 H8 UTX 72 UTX H9 H9 H 0 1 N N N -37.120 -11.234 -20.126 -37.120 -11.234 -20.126 H9 UTX 73 UTX H29 H29 H 0 1 N N N -45.901 -12.984 -18.317 -45.901 -12.984 -18.317 H29 UTX 74 # # 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 UTX N3C C3C TRIP N N 1 UTX C3C C2C SING N N 2 UTX C2C C1C SING N N 3 UTX C1C S SING N N 4 UTX S B12 SING N N 5 UTX S C2B SING N N 6 UTX B12 B7 SING N N 7 UTX B12 B8 SING N N 8 UTX B12 B9 SING N N 9 UTX B12 B10 SING N N 10 UTX B12 B11 SING N N 11 UTX B7 B8 SING N N 12 UTX B7 B2 SING N N 13 UTX B7 B11 SING N N 14 UTX B7 B6 SING N N 15 UTX B8 B2 SING N N 16 UTX B8 B9 SING N N 17 UTX B8 B3 SING N N 18 UTX B2 B3 SING N N 19 UTX B2 B6 SING N N 20 UTX B2 B1 SING N N 21 UTX B9 B3 SING N N 22 UTX B9 B10 SING N N 23 UTX B9 B4 SING N N 24 UTX B3 B4 SING N N 25 UTX B3 B1 SING N N 26 UTX B10 B4 SING N N 27 UTX B10 B11 SING N N 28 UTX B10 B5 SING N N 29 UTX B4 B5 SING N N 30 UTX B4 B1 SING N N 31 UTX B11 B5 SING N N 32 UTX B11 B6 SING N N 33 UTX B5 B6 SING N N 34 UTX B5 B1 SING N N 35 UTX B6 B1 SING N N 36 UTX C2B C1B SING N N 37 UTX C1B O1B DOUB N N 38 UTX C1B N SING N N 39 UTX N C SING N N 40 UTX C O DOUB N N 41 UTX C O6A SING N N 42 UTX O6A C6A SING N N 43 UTX C6A C5A SING N N 44 UTX C5A C4A SING N N 45 UTX C4A C3A SING N N 46 UTX C3A C2A SING N N 47 UTX C2A C1A SING N N 48 UTX C1A N3 SING N N 49 UTX N3 C3 SING N N 50 UTX C3 C2 SING N N 51 UTX C3 N4 SING N N 52 UTX C2 CC2 SING N N 53 UTX C2 N1 SING N N 54 UTX CC2 NC2 TRIP N N 55 UTX N4 O4 SING N N 56 UTX N4 C5 SING N N 57 UTX C5 C10 DOUB Y N 58 UTX C5 C6 SING Y N 59 UTX C10 N1 SING N N 60 UTX C10 C9 SING Y N 61 UTX N1 O1 SING N N 62 UTX C9 C8 DOUB Y N 63 UTX C8 C7 SING Y N 64 UTX C7 C6 DOUB Y N 65 UTX C2C H1 SING N N 66 UTX C2C H2 SING N N 67 UTX C1C H3 SING N N 68 UTX C1C H4 SING N N 69 UTX C2B H5 SING N N 70 UTX C2B H6 SING N N 71 UTX N H7 SING N N 72 UTX C6A H10 SING N N 73 UTX C6A H11 SING N N 74 UTX C5A H12 SING N N 75 UTX C5A H13 SING N N 76 UTX C4A H14 SING N N 77 UTX C4A H15 SING N N 78 UTX C3A H16 SING N N 79 UTX C3A H17 SING N N 80 UTX C2A H18 SING N N 81 UTX C2A H19 SING N N 82 UTX C1A H20 SING N N 83 UTX C1A H21 SING N N 84 UTX N3 H22 SING N N 85 UTX O4 H23 SING N N 86 UTX O1 H24 SING N N 87 UTX C9 H25 SING N N 88 UTX C8 H26 SING N N 89 UTX C7 H27 SING N N 90 UTX C6 H28 SING N N 91 UTX C3 H8 SING N N 92 UTX C2 H9 SING N N 93 UTX S H29 SING N N 94 # # 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 UTX InChI InChI 1.03 "InChI=1S/C21H29B12N6O5S/c34-10-7-13-45(15-19(40)37-21(41)44-12-6-2-1-5-11-36-20-18(14-35)38(42)16-8-3-4-9-17(16)39(20)43)33-28-23-22-24(23,28)26(22)27(22)25(22,23)29(23,28,33)31(25,27,33)32(26,27,33)30(24,26,28)33/h3-4,8-9,18,20,36,42-43,45H,1-2,5-7,11-13,15H2,(H,37,40,41)/t18-,20+/m1/s1" UTX InChIKey InChI 1.03 XGCBKBJDCVTBSO-QUCCMNQESA-N UTX SMILES_CANONICAL CACTVS 3.385 "ON1[C@H](NCCCCCCOC(=O)NC(=O)C[SH](CCC#N)[B]2345[B]678[B]9%10%11[B]%12%13%14[B]69%15[B]%12%16%17[B]%13%18%19[B]%10%14%20[B]27%11[B]3%18%20[B]4%16%19[B]58%15%17)[C@@H](C#N)N(O)c%21ccccc1%21" UTX SMILES CACTVS 3.385 "ON1[CH](NCCCCCCOC(=O)NC(=O)C[SH](CCC#N)[B]2345[B]678[B]9%10%11[B]%12%13%14[B]69%15[B]%12%16%17[B]%13%18%19[B]%10%14%20[B]27%11[B]3%18%20[B]4%16%19[B]58%15%17)[CH](C#N)N(O)c%21ccccc1%21" UTX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B1234B567B189B212B33%10B454B656B787B911B232B4%105B7612S(CCC#N)CC(=O)NC(=O)OCCCCCCNC1C(N(c2ccccc2N1O)O)C#N" UTX SMILES "OpenEye OEToolkits" 2.0.6 "B1234B567B189B212B33%10B454B656B787B911B232B4%105B7612S(CCC#N)CC(=O)NC(=O)OCCCCCCNC1C(N(c2ccccc2N1O)O)C#N" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UTX "Create component" 2016-12-08 PDBJ UTX "Initial release" 2017-06-28 RCSB UTX "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id UTX _pdbx_chem_comp_synonyms.name UTX-97 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##