data_V24 # _chem_comp.id V24 _chem_comp.name "N-[([1,1'-biphenyl]-4-yl)sulfonyl]-N-({1-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-D-valine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H41 N5 O12 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-27 _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 743.781 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V24 _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 5I2Z _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 V24 C2 C1 C 0 1 Y N N -11.114 -15.630 -3.167 -7.981 3.161 -1.779 C2 V24 1 V24 C4 C2 C 0 1 Y N N -8.727 -15.471 -2.795 -10.371 3.292 -1.848 C4 V24 2 V24 C5 C3 C 0 1 Y N N -8.915 -14.199 -2.282 -10.462 1.957 -1.498 C5 V24 3 V24 C6 C4 C 0 1 Y N N -10.195 -13.653 -2.204 -9.316 1.215 -1.292 C6 V24 4 V24 C7 C5 C 0 1 Y N N -12.615 -13.810 -2.575 -6.832 1.026 -1.195 C7 V24 5 V24 C8 C6 C 0 1 Y N N -13.693 -14.638 -2.697 -5.582 1.628 -1.325 C8 V24 6 V24 C9 C7 C 0 1 Y N N -14.923 -14.040 -2.574 -4.437 0.891 -1.103 C9 V24 7 V24 C11 C8 C 0 1 Y N N -13.984 -11.899 -2.171 -5.766 -1.048 -0.624 C11 V24 8 V24 C12 C9 C 0 1 Y N N -12.748 -12.455 -2.295 -6.918 -0.319 -0.843 C12 V24 9 V24 O14 O1 O 0 1 N N N -17.139 -13.043 -1.396 -3.443 -2.749 -0.530 O14 V24 10 V24 C17 C10 C 0 1 N N R -17.209 -11.046 -4.511 -2.681 -2.154 2.090 C17 V24 11 V24 C18 C11 C 0 1 N N N -16.304 -11.451 -5.600 -4.127 -2.523 2.297 C18 V24 12 V24 C21 C12 C 0 1 N N N -18.472 -10.446 -5.153 -1.906 -3.382 1.607 C21 V24 13 V24 C22 C13 C 0 1 N N N -19.622 -10.292 -4.198 -0.472 -2.976 1.260 C22 V24 14 V24 C24 C14 C 0 1 N N N -18.492 -13.006 -3.727 -2.072 0.228 1.462 C24 V24 15 V24 C25 C15 C 0 1 Y N N -19.589 -13.523 -2.775 -0.566 0.209 1.423 C25 V24 16 V24 O52 O2 O 0 1 N N N -23.042 -18.195 -0.815 1.914 2.111 2.845 O52 V24 17 V24 C50 C16 C 0 1 N N N -22.798 -17.162 -1.369 2.097 3.042 2.090 C50 V24 18 V24 C51 C17 C 0 1 N N N -22.614 -17.258 -2.779 1.392 4.352 2.324 C51 V24 19 V24 N49 N1 N 0 1 N N N -22.720 -15.925 -0.913 2.932 2.904 1.040 N49 V24 20 V24 C35 C18 C 0 1 N N R -22.028 -15.656 0.303 3.617 1.629 0.812 C35 V24 21 V24 C34 C19 C 0 1 N N R -22.872 -15.914 1.550 4.901 1.874 0.013 C34 V24 22 V24 O42 O3 O 0 1 N N N -22.997 -17.344 1.583 5.806 2.703 0.789 O42 V24 23 V24 C43 C20 C 0 1 N N N -23.741 -18.027 2.592 6.634 3.507 0.105 C43 V24 24 V24 O45 O4 O 0 1 N N N -24.534 -17.370 3.186 6.604 3.519 -1.103 O45 V24 25 V24 C44 C21 C 0 1 N N N -23.489 -19.479 2.837 7.601 4.397 0.843 C44 V24 26 V24 C33 C22 C 0 1 N N S -22.291 -15.289 2.843 5.568 0.528 -0.286 C33 V24 27 V24 O41 O5 O 0 1 N N N -23.251 -14.386 3.392 6.747 0.742 -1.106 O41 V24 28 V24 C46 C23 C 0 1 N N N -23.576 -14.700 4.769 7.755 -0.132 -0.964 C46 V24 29 V24 O48 O6 O 0 1 N N N -23.919 -15.796 5.100 7.656 -1.046 -0.180 O48 V24 30 V24 C47 C24 C 0 1 N N N -23.450 -13.624 5.758 9.010 0.026 -1.783 C47 V24 31 V24 C32 C25 C 0 1 N N R -20.860 -14.718 2.705 4.578 -0.368 -1.036 C32 V24 32 V24 C36 C26 C 0 1 N N N -19.895 -15.789 3.256 5.216 -1.735 -1.286 C36 V24 33 V24 O37 O7 O 0 1 N N N -18.461 -15.651 3.210 4.326 -2.544 -2.099 O37 V24 34 V24 C38 C27 C 0 1 N N N -17.624 -15.133 4.300 4.740 -3.782 -2.410 C38 V24 35 V24 O40 O8 O 0 1 N N N -16.584 -14.584 4.046 5.812 -4.177 -2.016 O40 V24 36 V24 C39 C28 C 0 1 N N N -18.104 -15.283 5.708 3.869 -4.679 -3.250 C39 V24 37 V24 O31 O9 O 0 1 N N N -20.525 -14.311 1.346 3.395 -0.530 -0.251 O31 V24 38 V24 C30 C29 C 0 1 N N R -21.509 -14.256 0.316 2.703 0.691 0.020 C30 V24 39 V24 N28 N2 N 0 1 Y N N -20.879 -14.046 -1.006 1.498 0.406 0.803 N28 V24 40 V24 N27 N3 N 0 1 Y N N -21.507 -14.565 -2.134 1.471 -0.068 2.000 N27 V24 41 V24 N26 N4 N 0 1 Y N N -20.661 -14.221 -3.205 0.255 -0.199 2.398 N26 V24 42 V24 C29 C30 C 0 1 Y N N -19.771 -13.424 -1.392 0.223 0.596 0.394 C29 V24 43 V24 N16 N5 N 0 1 N N N -17.424 -12.013 -3.426 -2.587 -1.091 1.086 N16 V24 44 V24 C23 C31 C 0 1 N N N -18.206 -9.092 -5.793 -1.883 -4.438 2.713 C23 V24 45 V24 O20 O10 O 0 1 N N N -16.770 -12.095 -6.516 -4.936 -2.311 1.425 O20 V24 46 V24 O19 O11 O 0 1 N N N -15.154 -11.073 -5.512 -4.517 -3.088 3.451 O19 V24 47 V24 S13 S1 S 0 1 N N N -16.544 -12.075 -2.193 -3.062 -1.381 -0.473 S13 V24 48 V24 O15 O12 O 0 1 N N N -16.534 -10.980 -1.395 -2.060 -0.818 -1.309 O15 V24 49 V24 C10 C32 C 0 1 Y N N -15.082 -12.682 -2.337 -4.528 -0.445 -0.754 C10 V24 50 V24 C1 C33 C 0 1 Y N N -11.280 -14.380 -2.673 -8.067 1.816 -1.426 C1 V24 51 V24 C3 C34 C 0 1 Y N N -9.840 -16.184 -3.223 -9.132 3.892 -1.988 C3 V24 52 V24 H1 H1 H 0 1 N N N -11.967 -16.194 -3.516 -7.014 3.632 -1.884 H1 V24 53 V24 H2 H2 H 0 1 N N N -7.738 -15.899 -2.861 -11.269 3.868 -2.008 H2 V24 54 V24 H3 H3 H 0 1 N N N -8.065 -13.627 -1.940 -11.431 1.494 -1.386 H3 V24 55 V24 H4 H4 H 0 1 N N N -10.342 -12.670 -1.781 -9.389 0.172 -1.018 H4 V24 56 V24 H5 H5 H 0 1 N N N -13.585 -15.697 -2.879 -5.510 2.671 -1.598 H5 V24 57 V24 H6 H6 H 0 1 N N N -15.807 -14.654 -2.666 -3.468 1.356 -1.203 H6 V24 58 V24 H7 H7 H 0 1 N N N -14.091 -10.849 -1.944 -5.832 -2.091 -0.351 H7 V24 59 V24 H8 H8 H 0 1 N N N -11.867 -11.841 -2.175 -7.884 -0.791 -0.741 H8 V24 60 V24 H9 H9 H 0 1 N N N -16.713 -10.188 -4.034 -2.257 -1.804 3.031 H9 V24 61 V24 H10 H10 H 0 1 N N N -18.790 -11.132 -5.952 -2.391 -3.793 0.722 H10 V24 62 V24 H11 H11 H 0 1 N N N -19.835 -11.260 -3.721 0.014 -2.565 2.145 H11 V24 63 V24 H12 H12 H 0 1 N N N -19.361 -9.552 -3.427 0.080 -3.850 0.916 H12 V24 64 V24 H13 H13 H 0 1 N N N -20.512 -9.951 -4.748 -0.488 -2.223 0.472 H13 V24 65 V24 H14 H14 H 0 1 N N N -19.039 -12.580 -4.581 -2.406 0.475 2.470 H14 V24 66 V24 H15 H15 H 0 1 N N N -17.953 -13.909 -4.051 -2.444 0.976 0.762 H15 V24 67 V24 H16 H16 H 0 1 N N N -22.737 -18.304 -3.095 1.679 5.063 1.549 H16 V24 68 V24 H17 H17 H 0 1 N N N -23.360 -16.631 -3.289 0.313 4.196 2.292 H17 V24 69 V24 H18 H18 H 0 1 N N N -21.603 -16.913 -3.041 1.673 4.747 3.301 H18 V24 70 V24 H19 H19 H 0 1 N N N -23.147 -15.177 -1.421 3.078 3.648 0.436 H19 V24 71 V24 H20 H20 H 0 1 N N N -21.159 -16.328 0.360 3.865 1.173 1.770 H20 V24 72 V24 H21 H21 H 0 1 N N N -23.865 -15.471 1.383 4.657 2.378 -0.923 H21 V24 73 V24 H22 H22 H 0 1 N N N -24.147 -19.835 3.644 8.540 3.864 0.996 H22 V24 74 V24 H23 H23 H 0 1 N N N -23.696 -20.047 1.918 7.786 5.297 0.257 H23 V24 75 V24 H24 H24 H 0 1 N N N -22.439 -19.624 3.129 7.178 4.672 1.809 H24 V24 76 V24 H25 H25 H 0 1 N N N -22.203 -16.124 3.554 5.857 0.049 0.650 H25 V24 77 V24 H26 H26 H 0 1 N N N -23.712 -14.009 6.755 9.720 0.653 -1.242 H26 V24 78 V24 H27 H27 H 0 1 N N N -22.414 -13.255 5.768 9.454 -0.953 -1.961 H27 V24 79 V24 H28 H28 H 0 1 N N N -24.130 -12.801 5.493 8.766 0.494 -2.737 H28 V24 80 V24 H29 H29 H 0 1 N N N -20.790 -13.839 3.362 4.322 0.093 -1.990 H29 V24 81 V24 H30 H30 H 0 1 N N N -20.154 -15.913 4.318 6.165 -1.604 -1.806 H30 V24 82 V24 H31 H31 H 0 1 N N N -20.128 -16.716 2.711 5.391 -2.234 -0.332 H31 V24 83 V24 H32 H32 H 0 1 N N N -17.375 -14.829 6.395 4.105 -4.532 -4.304 H32 V24 84 V24 H33 H33 H 0 1 N N N -19.076 -14.780 5.820 4.050 -5.720 -2.979 H33 V24 85 V24 H34 H34 H 0 1 N N N -18.215 -16.351 5.946 2.821 -4.436 -3.076 H34 V24 86 V24 H35 H35 H 0 1 N N N -22.305 -13.524 0.518 2.422 1.166 -0.920 H35 V24 87 V24 H36 H36 H 0 1 N N N -19.097 -12.908 -0.724 -0.101 0.979 -0.563 H36 V24 88 V24 H37 H37 H 0 1 N N N -19.136 -8.706 -6.236 -2.904 -4.728 2.961 H37 V24 89 V24 H38 H38 H 0 1 N N N -17.846 -8.389 -5.027 -1.331 -5.313 2.369 H38 V24 90 V24 H39 H39 H 0 1 N N N -17.443 -9.201 -6.578 -1.398 -4.027 3.599 H39 V24 91 V24 H40 H40 H 0 1 N N N -14.667 -11.359 -6.276 -5.455 -3.306 3.537 H40 V24 92 V24 H41 H41 H 0 1 N N N -9.713 -17.186 -3.606 -9.067 4.935 -2.260 H41 V24 93 # 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 V24 O20 C18 DOUB N N 1 V24 C23 C21 SING N N 2 V24 C18 O19 SING N N 3 V24 C18 C17 SING N N 4 V24 C21 C17 SING N N 5 V24 C21 C22 SING N N 6 V24 C17 N16 SING N N 7 V24 C24 N16 SING N N 8 V24 C24 C25 SING N N 9 V24 N16 S13 SING N N 10 V24 C3 C2 DOUB Y N 11 V24 C3 C4 SING Y N 12 V24 N26 C25 SING Y N 13 V24 N26 N27 DOUB Y N 14 V24 C2 C1 SING Y N 15 V24 C4 C5 DOUB Y N 16 V24 C51 C50 SING N N 17 V24 C25 C29 DOUB Y N 18 V24 C8 C7 DOUB Y N 19 V24 C8 C9 SING Y N 20 V24 C1 C7 SING N N 21 V24 C1 C6 DOUB Y N 22 V24 C7 C12 SING Y N 23 V24 C9 C10 DOUB Y N 24 V24 C10 S13 SING N N 25 V24 C10 C11 SING Y N 26 V24 C12 C11 DOUB Y N 27 V24 C5 C6 SING Y N 28 V24 S13 O14 DOUB N N 29 V24 S13 O15 DOUB N N 30 V24 N27 N28 SING Y N 31 V24 C29 N28 SING Y N 32 V24 C50 N49 SING N N 33 V24 C50 O52 DOUB N N 34 V24 N28 C30 SING N N 35 V24 N49 C35 SING N N 36 V24 C35 C30 SING N N 37 V24 C35 C34 SING N N 38 V24 C30 O31 SING N N 39 V24 O31 C32 SING N N 40 V24 C34 O42 SING N N 41 V24 C34 C33 SING N N 42 V24 O42 C43 SING N N 43 V24 C43 C44 SING N N 44 V24 C43 O45 DOUB N N 45 V24 C32 C33 SING N N 46 V24 C32 C36 SING N N 47 V24 C33 O41 SING N N 48 V24 O37 C36 SING N N 49 V24 O37 C38 SING N N 50 V24 O41 C46 SING N N 51 V24 O40 C38 DOUB N N 52 V24 C38 C39 SING N N 53 V24 C46 O48 DOUB N N 54 V24 C46 C47 SING N N 55 V24 C2 H1 SING N N 56 V24 C4 H2 SING N N 57 V24 C5 H3 SING N N 58 V24 C6 H4 SING N N 59 V24 C8 H5 SING N N 60 V24 C9 H6 SING N N 61 V24 C11 H7 SING N N 62 V24 C12 H8 SING N N 63 V24 C17 H9 SING N N 64 V24 C21 H10 SING N N 65 V24 C22 H11 SING N N 66 V24 C22 H12 SING N N 67 V24 C22 H13 SING N N 68 V24 C24 H14 SING N N 69 V24 C24 H15 SING N N 70 V24 C51 H16 SING N N 71 V24 C51 H17 SING N N 72 V24 C51 H18 SING N N 73 V24 N49 H19 SING N N 74 V24 C35 H20 SING N N 75 V24 C34 H21 SING N N 76 V24 C44 H22 SING N N 77 V24 C44 H23 SING N N 78 V24 C44 H24 SING N N 79 V24 C33 H25 SING N N 80 V24 C47 H26 SING N N 81 V24 C47 H27 SING N N 82 V24 C47 H28 SING N N 83 V24 C32 H29 SING N N 84 V24 C36 H30 SING N N 85 V24 C36 H31 SING N N 86 V24 C39 H32 SING N N 87 V24 C39 H33 SING N N 88 V24 C39 H34 SING N N 89 V24 C30 H35 SING N N 90 V24 C29 H36 SING N N 91 V24 C23 H37 SING N N 92 V24 C23 H38 SING N N 93 V24 C23 H39 SING N N 94 V24 O19 H40 SING N N 95 V24 C3 H41 SING N N 96 # 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 V24 SMILES ACDLabs 12.01 "c1c(cccc1)c2ccc(cc2)S(=O)(N(C(C(O)=O)C(C)C)Cc4cn(C3C(NC(=O)C)C(OC(C)=O)C(OC(=O)C)C(COC(C)=O)O3)nn4)=O" V24 InChI InChI 1.03 ;InChI=1S/C34H41N5O12S/c1-19(2)30(34(44)45)39(52(46,47)27-14-12-25(13-15-27)24-10-8-7-9-11-24)17-26-16-38(37-36-26)33-29(35-20(3)40)32(50-23(6)43)31(49-22(5)42)28(51-33)18-48-21(4)41/h7-16,19,28-33H,17-18H2,1-6H3,(H,35,40)(H,44,45)/t28-,29-,30-,31-,32-,33-/m1/s1 ; V24 InChIKey InChI 1.03 GSNSTVUMMDDHHK-LNEPMPHRSA-N V24 SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@@H](N(Cc1cn(nn1)[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)=O" V24 SMILES CACTVS 3.385 "CC(C)[CH](N(Cc1cn(nn1)[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2NC(C)=O)[S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)=O" V24 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)[C@H](C(=O)O)N(Cc1cn(nn1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)S(=O)(=O)c3ccc(cc3)c4ccccc4" V24 SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)C(C(=O)O)N(Cc1cn(nn1)C2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)S(=O)(=O)c3ccc(cc3)c4ccccc4" # 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 V24 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[([1,1'-biphenyl]-4-yl)sulfonyl]-N-({1-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-D-valine" V24 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{R})-2-[[1-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]-1,2,3-triazol-4-yl]methyl-(4-phenylphenyl)sulfonyl-amino]-3-methyl-butanoic 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 V24 "Create component" 2016-02-27 EBI V24 "Initial release" 2016-07-06 RCSB #