data_V28 # _chem_comp.id V28 _chem_comp.name "N-({1-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-N-[([1,1'-biphenyl]-4-yl)sulfonyl]-D-valine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H35 N5 O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-28 _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 617.671 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V28 _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 5I4O _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 V28 O15 O1 O 0 1 N N N -16.809 -10.874 -1.491 -4.625 1.828 -0.228 O15 V28 1 V28 S13 S1 S 0 1 N N N -16.844 -12.108 -2.146 -3.708 1.504 0.808 S13 V28 2 V28 O14 O2 O 0 1 N N N -17.603 -13.026 -1.396 -3.977 1.732 2.184 O14 V28 3 V28 C10 C1 C 0 1 Y N N -15.362 -12.712 -2.338 -3.364 -0.216 0.646 C10 V28 4 V28 C11 C2 C 0 1 Y N N -15.184 -14.086 -2.421 -2.420 -0.810 1.466 C11 V28 5 V28 C12 C3 C 0 1 Y N N -13.923 -14.641 -2.573 -2.147 -2.158 1.344 C12 V28 6 V28 C07 C4 C 0 1 Y N N -12.809 -13.827 -2.652 -2.823 -2.920 0.394 C07 V28 7 V28 C01 C5 C 0 1 Y N N -11.480 -14.457 -2.801 -2.534 -4.369 0.259 C01 V28 8 V28 C02 C6 C 0 1 Y N N -10.410 -13.982 -2.061 -3.210 -5.132 -0.691 C02 V28 9 V28 C03 C7 C 0 1 Y N N -9.157 -14.583 -2.177 -2.937 -6.479 -0.812 C03 V28 10 V28 C04 C8 C 0 1 Y N N -8.999 -15.665 -3.028 -1.994 -7.073 0.007 C04 V28 11 V28 C05 C9 C 0 1 Y N N -10.070 -16.151 -3.756 -1.319 -6.320 0.952 C05 V28 12 V28 C06 C10 C 0 1 Y N N -11.309 -15.548 -3.640 -1.581 -4.971 1.078 C06 V28 13 V28 C08 C11 C 0 1 Y N N -12.966 -12.456 -2.561 -3.773 -2.317 -0.428 C08 V28 14 V28 C09 C12 C 0 1 Y N N -14.230 -11.904 -2.426 -4.042 -0.970 -0.295 C09 V28 15 V28 N16 N1 N 0 1 N N N -17.433 -12.000 -3.534 -2.308 2.318 0.464 N16 V28 16 V28 C17 C13 C 0 1 N N R -17.030 -10.966 -4.484 -2.119 2.927 -0.856 C17 V28 17 V28 C18 C14 C 0 1 N N N -16.003 -11.440 -5.497 -2.610 1.980 -1.920 C18 V28 18 V28 O19 O3 O 0 1 N N N -16.163 -12.490 -6.150 -3.290 1.028 -1.616 O19 V28 19 V28 O20 O4 O 0 1 N N N -14.977 -10.758 -5.673 -2.292 2.192 -3.207 O20 V28 20 V28 C21 C15 C 0 1 N N N -18.273 -10.393 -5.164 -2.910 4.234 -0.932 C21 V28 21 V28 C22 C16 C 0 1 N N N -19.171 -9.658 -4.178 -4.406 3.932 -0.825 C22 V28 22 V28 C23 C17 C 0 1 N N N -17.919 -9.490 -6.342 -2.491 5.152 0.218 C23 V28 23 V28 C24 C18 C 0 1 N N N -18.280 -13.050 -4.098 -1.257 2.431 1.479 C24 V28 24 V28 C25 C19 C 0 1 Y N N -19.710 -13.319 -3.645 -0.073 1.592 1.072 C25 V28 25 V28 N26 N2 N 0 1 Y N N -20.836 -12.916 -4.274 0.085 0.279 1.275 N26 V28 26 V28 N27 N3 N 0 1 Y N N -21.953 -13.381 -3.598 1.220 -0.083 0.789 N27 V28 27 V28 C29 C20 C 0 1 Y N N -20.099 -14.082 -2.558 1.036 2.017 0.423 C29 V28 28 V28 N28 N4 N 0 1 Y N N -21.426 -14.089 -2.534 1.824 0.928 0.271 N28 V28 29 V28 C30 C21 C 0 1 N N R -22.425 -14.727 -1.639 3.138 0.904 -0.376 C30 V28 30 V28 C31 C22 C 0 1 N N R -22.572 -16.225 -1.961 4.169 0.304 0.583 C31 V28 31 V28 N40 N5 N 0 1 N N N -23.351 -16.439 -3.153 4.283 1.153 1.772 N40 V28 32 V28 C41 C23 C 0 1 N N N -22.778 -16.559 -4.322 4.706 0.625 2.938 C41 V28 33 V28 C42 C24 C 0 1 N N N -23.711 -16.643 -5.485 4.823 1.498 4.161 C42 V28 34 V28 O43 O5 O 0 1 N N N -21.571 -16.599 -4.433 4.992 -0.551 3.003 O43 V28 35 V28 O35 O6 O 0 1 N N N -22.001 -14.480 -0.305 3.071 0.106 -1.560 O35 V28 36 V28 C34 C25 C 0 1 N N R -22.800 -15.129 0.655 4.300 0.036 -2.287 C34 V28 37 V28 C36 C26 C 0 1 N N N -22.407 -14.611 2.013 4.102 -0.816 -3.542 C36 V28 38 V28 O37 O7 O 0 1 N N N -23.112 -13.382 2.131 3.181 -0.165 -4.419 O37 V28 39 V28 C33 C27 C 0 1 N N S -22.639 -16.633 0.488 5.378 -0.599 -1.404 C33 V28 40 V28 O38 O8 O 0 1 N N N -23.347 -17.335 1.498 6.621 -0.617 -2.107 O38 V28 41 V28 C32 C28 C 0 1 N N R -23.208 -17.049 -0.852 5.527 0.226 -0.122 C32 V28 42 V28 O39 O9 O 0 1 N N N -23.001 -18.445 -1.087 6.479 -0.400 0.741 O39 V28 43 V28 H1 H1 H 0 1 N N N -16.045 -14.736 -2.366 -1.897 -0.218 2.202 H1 V28 44 V28 H2 H2 H 0 1 N N N -13.811 -15.714 -2.630 -1.410 -2.620 1.984 H2 V28 45 V28 H3 H3 H 0 1 N N N -10.546 -13.145 -1.393 -3.947 -4.669 -1.331 H3 V28 46 V28 H4 H4 H 0 1 N N N -8.318 -14.209 -1.609 -3.461 -7.071 -1.548 H4 V28 47 V28 H5 H5 H 0 1 N N N -8.031 -16.133 -3.124 -1.783 -8.127 -0.091 H5 V28 48 V28 H6 H6 H 0 1 N N N -9.939 -16.998 -4.413 -0.581 -6.788 1.586 H6 V28 49 V28 H7 H7 H 0 1 N N N -12.147 -15.928 -4.205 -1.054 -4.385 1.816 H7 V28 50 V28 H8 H8 H 0 1 N N N -12.099 -11.812 -2.595 -4.299 -2.903 -1.167 H8 V28 51 V28 H9 H9 H 0 1 N N N -14.340 -10.830 -2.388 -4.777 -0.501 -0.932 H9 V28 52 V28 H10 H10 H 0 1 N N N -16.568 -10.146 -3.914 -1.060 3.132 -1.013 H10 V28 53 V28 H11 H11 H 0 1 N N N -14.429 -11.173 -6.329 -2.630 1.558 -3.853 H11 V28 54 V28 H12 H12 H 0 1 N N N -18.848 -11.241 -5.563 -2.706 4.727 -1.883 H12 V28 55 V28 H13 H13 H 0 1 N N N -19.415 -10.324 -3.337 -4.976 4.826 -1.080 H13 V28 56 V28 H14 H14 H 0 1 N N N -18.648 -8.767 -3.800 -4.665 3.128 -1.514 H14 V28 57 V28 H15 H15 H 0 1 N N N -20.098 -9.352 -4.685 -4.643 3.628 0.194 H15 V28 58 V28 H16 H16 H 0 1 N N N -18.842 -9.103 -6.798 -1.437 5.408 0.113 H16 V28 59 V28 H17 H17 H 0 1 N N N -17.304 -8.649 -5.988 -3.090 6.062 0.194 H17 V28 60 V28 H18 H18 H 0 1 N N N -17.355 -10.067 -7.090 -2.648 4.639 1.167 H18 V28 61 V28 H19 H19 H 0 1 N N N -17.734 -13.992 -3.941 -0.950 3.473 1.570 H19 V28 62 V28 H20 H20 H 0 1 N N N -18.342 -12.838 -5.176 -1.640 2.079 2.437 H20 V28 63 V28 H21 H21 H 0 1 N N N -19.444 -14.580 -1.858 1.249 3.024 0.095 H21 V28 64 V28 H22 H22 H 0 1 N N N -23.401 -14.248 -1.807 3.433 1.920 -0.639 H22 V28 65 V28 H23 H23 H 0 1 N N N -21.561 -16.623 -2.129 3.854 -0.697 0.878 H23 V28 66 V28 H24 H24 H 0 1 N N N -24.347 -16.497 -3.086 4.054 2.094 1.720 H24 V28 67 V28 H25 H25 H 0 1 N N N -23.131 -16.743 -6.414 4.525 2.516 3.911 H25 V28 68 V28 H26 H26 H 0 1 N N N -24.367 -17.518 -5.366 4.173 1.112 4.947 H26 V28 69 V28 H27 H27 H 0 1 N N N -24.323 -15.730 -5.531 5.855 1.497 4.511 H27 V28 70 V28 H28 H28 H 0 1 N N N -23.857 -14.879 0.484 4.610 1.041 -2.574 H28 V28 71 V28 H29 H29 H 0 1 N N N -22.712 -15.314 2.802 5.058 -0.943 -4.049 H29 V28 72 V28 H30 H30 H 0 1 N N N -21.321 -14.445 2.069 3.707 -1.792 -3.261 H30 V28 73 V28 H31 H31 H 0 1 N N N -22.917 -12.984 2.971 3.008 -0.649 -5.238 H31 V28 74 V28 H32 H32 H 0 1 N N N -21.569 -16.886 0.521 5.087 -1.618 -1.150 H32 V28 75 V28 H33 H33 H 0 1 N N N -23.008 -17.091 2.351 6.598 -1.119 -2.934 H33 V28 76 V28 H34 H34 H 0 1 N N N -24.288 -16.838 -0.846 5.866 1.231 -0.372 H34 V28 77 V28 H35 H35 H 0 1 N N N -23.403 -18.947 -0.388 7.363 -0.482 0.358 H35 V28 78 # 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 V28 C23 C21 SING N N 1 V28 O19 C18 DOUB N N 2 V28 O20 C18 SING N N 3 V28 C18 C17 SING N N 4 V28 C42 C41 SING N N 5 V28 C21 C17 SING N N 6 V28 C21 C22 SING N N 7 V28 C17 N16 SING N N 8 V28 O43 C41 DOUB N N 9 V28 C41 N40 SING N N 10 V28 N26 C25 SING Y N 11 V28 N26 N27 DOUB Y N 12 V28 C24 C25 SING N N 13 V28 C24 N16 SING N N 14 V28 C05 C06 DOUB Y N 15 V28 C05 C04 SING Y N 16 V28 C25 C29 DOUB Y N 17 V28 C06 C01 SING Y N 18 V28 N27 N28 SING Y N 19 V28 N16 S13 SING N N 20 V28 N40 C31 SING N N 21 V28 C04 C03 DOUB Y N 22 V28 C01 C07 SING N N 23 V28 C01 C02 DOUB Y N 24 V28 C07 C12 DOUB Y N 25 V28 C07 C08 SING Y N 26 V28 C12 C11 SING Y N 27 V28 C08 C09 DOUB Y N 28 V28 C29 N28 SING Y N 29 V28 N28 C30 SING N N 30 V28 C09 C10 SING Y N 31 V28 C11 C10 DOUB Y N 32 V28 C10 S13 SING N N 33 V28 C03 C02 SING Y N 34 V28 S13 O15 DOUB N N 35 V28 S13 O14 DOUB N N 36 V28 C31 C30 SING N N 37 V28 C31 C32 SING N N 38 V28 C30 O35 SING N N 39 V28 O39 C32 SING N N 40 V28 C32 C33 SING N N 41 V28 O35 C34 SING N N 42 V28 C33 C34 SING N N 43 V28 C33 O38 SING N N 44 V28 C34 C36 SING N N 45 V28 C36 O37 SING N N 46 V28 C11 H1 SING N N 47 V28 C12 H2 SING N N 48 V28 C02 H3 SING N N 49 V28 C03 H4 SING N N 50 V28 C04 H5 SING N N 51 V28 C05 H6 SING N N 52 V28 C06 H7 SING N N 53 V28 C08 H8 SING N N 54 V28 C09 H9 SING N N 55 V28 C17 H10 SING N N 56 V28 O20 H11 SING N N 57 V28 C21 H12 SING N N 58 V28 C22 H13 SING N N 59 V28 C22 H14 SING N N 60 V28 C22 H15 SING N N 61 V28 C23 H16 SING N N 62 V28 C23 H17 SING N N 63 V28 C23 H18 SING N N 64 V28 C24 H19 SING N N 65 V28 C24 H20 SING N N 66 V28 C29 H21 SING N N 67 V28 C30 H22 SING N N 68 V28 C31 H23 SING N N 69 V28 N40 H24 SING N N 70 V28 C42 H25 SING N N 71 V28 C42 H26 SING N N 72 V28 C42 H27 SING N N 73 V28 C34 H28 SING N N 74 V28 C36 H29 SING N N 75 V28 C36 H30 SING N N 76 V28 O37 H31 SING N N 77 V28 C33 H32 SING N N 78 V28 O38 H33 SING N N 79 V28 C32 H34 SING N N 80 V28 O39 H35 SING N N 81 # 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 V28 SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(cc1)c2ccccc2)N(C(C(=O)O)C(C)C)Cc3cn(nn3)C4OC(CO)C(O)C(C4NC(C)=O)O" V28 InChI InChI 1.03 "InChI=1S/C28H35N5O9S/c1-16(2)24(28(38)39)33(43(40,41)21-11-9-19(10-12-21)18-7-5-4-6-8-18)14-20-13-32(31-30-20)27-23(29-17(3)35)26(37)25(36)22(15-34)42-27/h4-13,16,22-27,34,36-37H,14-15H2,1-3H3,(H,29,35)(H,38,39)/t22-,23-,24-,25-,26-,27-/m1/s1" V28 InChIKey InChI 1.03 KNBZJXWGCBPDHT-ZRRJEQDASA-N V28 SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@@H](N(Cc1cn(nn1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)=O" V28 SMILES CACTVS 3.385 "CC(C)[CH](N(Cc1cn(nn1)[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C)=O)[S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)=O" V28 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)CO)O)O)NC(=O)C)S(=O)(=O)c3ccc(cc3)c4ccccc4" V28 SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)C(C(=O)O)N(Cc1cn(nn1)C2C(C(C(C(O2)CO)O)O)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 V28 "SYSTEMATIC NAME" ACDLabs 12.01 "N-({1-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-N-[([1,1'-biphenyl]-4-yl)sulfonyl]-D-valine" V28 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{R})-2-[[1-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)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 V28 "Create component" 2016-02-28 EBI V28 "Initial release" 2016-07-06 RCSB #