data_JC7 # _chem_comp.id JC7 _chem_comp.name "N-[2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-6'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 F3 N2 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-29 _chem_comp.pdbx_modified_date 2019-08-30 _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 534.503 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JC7 _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 6MAW _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 JC7 C10 C1 C 0 1 Y N N 133.675 105.020 -24.302 -0.020 -4.158 0.014 C10 JC7 1 JC7 C17 C2 C 0 1 Y N N 134.442 105.306 -20.559 1.403 -0.740 0.666 C17 JC7 2 JC7 C26 C3 C 0 1 Y N N 135.401 104.441 -18.504 2.272 0.973 2.111 C26 JC7 3 JC7 C28 C4 C 0 1 N N R 130.173 103.844 -19.101 -3.115 1.385 0.706 C28 JC7 4 JC7 O01 O1 O 0 1 N N N 128.401 107.801 -20.556 -4.724 -1.995 -2.789 O01 JC7 5 JC7 C02 C5 C 0 1 N N N 127.647 106.679 -21.004 -4.988 -0.606 -2.582 C02 JC7 6 JC7 C03 C6 C 0 1 N N R 128.315 105.398 -20.616 -4.634 -0.229 -1.142 C03 JC7 7 JC7 O04 O2 O 0 1 N N N 129.778 105.542 -20.836 -3.227 -0.380 -0.941 O04 JC7 8 JC7 C05 C7 C 0 1 N N S 130.477 104.312 -20.513 -2.791 -0.077 0.385 C05 JC7 9 JC7 O06 O3 O 0 1 N N N 131.838 104.558 -20.566 -1.380 -0.284 0.482 O06 JC7 10 JC7 C07 C8 C 0 1 Y N N 132.384 104.703 -21.859 -0.933 -1.558 0.328 C07 JC7 11 JC7 C08 C9 C 0 1 Y N N 131.671 104.476 -23.035 -1.829 -2.586 0.089 C08 JC7 12 JC7 C09 C10 C 0 1 Y N N 132.319 104.642 -24.259 -1.372 -3.881 -0.067 C09 JC7 13 JC7 C11 C11 C 0 1 Y N N 134.387 105.241 -23.129 0.885 -3.143 0.252 C11 JC7 14 JC7 C12 C12 C 0 1 N N N 135.857 105.666 -23.210 2.358 -3.451 0.339 C12 JC7 15 JC7 F13 F1 F 0 1 N N N 136.607 104.988 -22.339 2.838 -3.080 1.600 F13 JC7 16 JC7 F14 F2 F 0 1 N N N 135.946 106.968 -22.923 2.560 -4.821 0.147 F14 JC7 17 JC7 F15 F3 F 0 1 N N N 136.317 105.449 -24.453 3.043 -2.735 -0.650 F15 JC7 18 JC7 C16 C13 C 0 1 Y N N 133.731 105.079 -21.904 0.435 -1.835 0.411 C16 JC7 19 JC7 C18 C14 C 0 1 Y N N 134.774 106.609 -20.180 2.340 -0.396 -0.305 C18 JC7 20 JC7 C19 C15 C 0 1 Y N N 135.419 106.810 -18.957 3.239 0.632 -0.062 C19 JC7 21 JC7 N20 N1 N 0 1 N N N 135.779 108.141 -18.562 4.180 0.982 -1.034 N20 JC7 22 JC7 S21 S1 S 0 1 N N N 137.369 108.550 -18.726 4.425 2.575 -1.414 S21 JC7 23 JC7 O22 O4 O 0 1 N N N 137.568 109.909 -18.332 5.383 2.542 -2.463 O22 JC7 24 JC7 C23 C16 C 0 1 N N N 137.890 108.320 -20.420 2.819 3.145 -2.036 C23 JC7 25 JC7 O24 O5 O 0 1 N N N 138.184 107.755 -17.855 4.724 3.190 -0.168 O24 JC7 26 JC7 C25 C17 C 0 1 Y N N 135.744 105.743 -18.118 3.202 1.315 1.147 C25 JC7 27 JC7 C27 C18 C 0 1 Y N N 134.759 104.229 -19.725 1.374 -0.049 1.877 C27 JC7 28 JC7 N29 N2 N 0 1 N N N 130.874 102.576 -18.922 -2.723 1.682 2.086 N29 JC7 29 JC7 C30 C19 C 0 1 N N N 131.915 102.403 -17.962 -1.455 2.044 2.363 C30 JC7 30 JC7 C31 C20 C 0 1 N N N 132.601 101.047 -17.864 -1.051 2.350 3.782 C31 JC7 31 JC7 O32 O6 O 0 1 N N N 132.260 103.315 -17.221 -0.638 2.124 1.470 O32 JC7 32 JC7 C33 C21 C 0 1 N N R 128.719 103.682 -18.903 -4.621 1.614 0.541 C33 JC7 33 JC7 O34 O7 O 0 1 N N N 128.484 103.273 -17.518 -4.922 2.992 0.767 O34 JC7 34 JC7 C35 C22 C 0 1 N N R 127.996 104.943 -19.200 -5.032 1.226 -0.882 C35 JC7 35 JC7 O36 O8 O 0 1 N N N 128.382 105.968 -18.241 -4.369 2.077 -1.820 O36 JC7 36 JC7 H1 H1 H 0 1 N N N 134.167 105.139 -25.256 0.330 -5.173 -0.105 H1 JC7 37 JC7 H2 H2 H 0 1 N N N 135.632 103.605 -17.860 2.247 1.507 3.049 H2 JC7 38 JC7 H3 H3 H 0 1 N N N 130.560 104.586 -18.388 -2.571 2.038 0.024 H3 JC7 39 JC7 H4 H4 H 0 1 N N N 127.960 108.602 -20.812 -4.925 -2.305 -3.683 H4 JC7 40 JC7 H5 H5 H 0 1 N N N 127.556 106.720 -22.099 -4.384 -0.015 -3.271 H5 JC7 41 JC7 H6 H6 H 0 1 N N N 126.645 106.714 -20.551 -6.044 -0.406 -2.761 H6 JC7 42 JC7 H7 H7 H 0 1 N N N 127.951 104.616 -21.298 -5.171 -0.881 -0.453 H7 JC7 43 JC7 H8 H8 H 0 1 N N N 130.192 103.521 -21.222 -3.304 -0.727 1.094 H8 JC7 44 JC7 H9 H9 H 0 1 N N N 130.634 104.177 -22.999 -2.887 -2.375 0.024 H9 JC7 45 JC7 H10 H10 H 0 1 N N N 131.778 104.480 -25.179 -2.075 -4.680 -0.253 H10 JC7 46 JC7 H11 H11 H 0 1 N N N 134.536 107.445 -20.821 2.366 -0.928 -1.245 H11 JC7 47 JC7 H12 H12 H 0 1 N N N 135.242 108.778 -19.115 4.689 0.291 -1.486 H12 JC7 48 JC7 H13 H13 H 0 1 N N N 138.950 108.595 -20.519 2.084 3.107 -1.233 H13 JC7 49 JC7 H14 H14 H 0 1 N N N 137.757 107.266 -20.704 2.912 4.169 -2.396 H14 JC7 50 JC7 H15 H15 H 0 1 N N N 137.283 108.957 -21.080 2.497 2.500 -2.854 H15 JC7 51 JC7 H16 H16 H 0 1 N N N 136.254 105.919 -17.182 3.902 2.116 1.335 H16 JC7 52 JC7 H17 H17 H 0 1 N N N 134.505 103.224 -20.029 0.649 -0.314 2.632 H17 JC7 53 JC7 H18 H18 H 0 1 N N N 130.614 101.798 -19.495 -3.376 1.618 2.800 H18 JC7 54 JC7 H19 H19 H 0 1 N N N 133.371 101.081 -17.079 -1.912 2.225 4.440 H19 JC7 55 JC7 H20 H20 H 0 1 N N N 131.856 100.277 -17.614 -0.257 1.668 4.089 H20 JC7 56 JC7 H21 H21 H 0 1 N N N 133.071 100.804 -18.828 -0.692 3.377 3.845 H21 JC7 57 JC7 H22 H22 H 0 1 N N N 128.352 102.895 -19.578 -5.164 0.999 1.259 H22 JC7 58 JC7 H23 H23 H 0 1 N N N 128.952 102.465 -17.342 -5.860 3.209 0.679 H23 JC7 59 JC7 H24 H24 H 0 1 N N N 126.914 104.762 -19.126 -6.111 1.333 -0.992 H24 JC7 60 JC7 H25 H25 H 0 1 N N N 128.178 105.672 -17.362 -4.580 1.884 -2.743 H25 JC7 61 # # 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 JC7 F15 C12 SING N N 1 JC7 C10 C09 DOUB Y N 2 JC7 C10 C11 SING Y N 3 JC7 C09 C08 SING Y N 4 JC7 C12 C11 SING N N 5 JC7 C12 F14 SING N N 6 JC7 C12 F13 SING N N 7 JC7 C11 C16 DOUB Y N 8 JC7 C08 C07 DOUB Y N 9 JC7 C16 C07 SING Y N 10 JC7 C16 C17 SING N N 11 JC7 C07 O06 SING N N 12 JC7 C02 C03 SING N N 13 JC7 C02 O01 SING N N 14 JC7 O04 C03 SING N N 15 JC7 O04 C05 SING N N 16 JC7 C03 C35 SING N N 17 JC7 O06 C05 SING N N 18 JC7 C17 C18 DOUB Y N 19 JC7 C17 C27 SING Y N 20 JC7 C05 C28 SING N N 21 JC7 C23 S21 SING N N 22 JC7 C18 C19 SING Y N 23 JC7 C27 C26 DOUB Y N 24 JC7 C35 C33 SING N N 25 JC7 C35 O36 SING N N 26 JC7 C28 N29 SING N N 27 JC7 C28 C33 SING N N 28 JC7 C19 N20 SING N N 29 JC7 C19 C25 DOUB Y N 30 JC7 N29 C30 SING N N 31 JC7 C33 O34 SING N N 32 JC7 S21 N20 SING N N 33 JC7 S21 O22 DOUB N N 34 JC7 S21 O24 DOUB N N 35 JC7 C26 C25 SING Y N 36 JC7 C30 C31 SING N N 37 JC7 C30 O32 DOUB N N 38 JC7 C10 H1 SING N N 39 JC7 C26 H2 SING N N 40 JC7 C28 H3 SING N N 41 JC7 O01 H4 SING N N 42 JC7 C02 H5 SING N N 43 JC7 C02 H6 SING N N 44 JC7 C03 H7 SING N N 45 JC7 C05 H8 SING N N 46 JC7 C08 H9 SING N N 47 JC7 C09 H10 SING N N 48 JC7 C18 H11 SING N N 49 JC7 N20 H12 SING N N 50 JC7 C23 H13 SING N N 51 JC7 C23 H14 SING N N 52 JC7 C23 H15 SING N N 53 JC7 C25 H16 SING N N 54 JC7 C27 H17 SING N N 55 JC7 N29 H18 SING N N 56 JC7 C31 H19 SING N N 57 JC7 C31 H20 SING N N 58 JC7 C31 H21 SING N N 59 JC7 C33 H22 SING N N 60 JC7 O34 H23 SING N N 61 JC7 C35 H24 SING N N 62 JC7 O36 H25 SING N N 63 # # 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 JC7 SMILES ACDLabs 12.01 "c3ccc(OC1C(NC(C)=O)C(O)C(C(CO)O1)O)c(c2cc(NS(=O)(=O)C)ccc2)c3C(F)(F)F" JC7 InChI InChI 1.03 "InChI=1S/C22H25F3N2O8S/c1-11(29)26-18-20(31)19(30)16(10-28)35-21(18)34-15-8-4-7-14(22(23,24)25)17(15)12-5-3-6-13(9-12)27-36(2,32)33/h3-9,16,18-21,27-28,30-31H,10H2,1-2H3,(H,26,29)/t16-,18-,19+,20-,21-/m1/s1" JC7 InChIKey InChI 1.03 RPOJFLNPFLSKOB-QNDFHXLGSA-N JC7 SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2cccc(c2c3cccc(N[S](C)(=O)=O)c3)C(F)(F)F" JC7 SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2cccc(c2c3cccc(N[S](C)(=O)=O)c3)C(F)(F)F" JC7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1Oc2cccc(c2c3cccc(c3)NS(=O)(=O)C)C(F)(F)F)CO)O)O" JC7 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NC1C(C(C(OC1Oc2cccc(c2c3cccc(c3)NS(=O)(=O)C)C(F)(F)F)CO)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 JC7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-6'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]methanesulfonamide" JC7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-2-[2-[3-(methylsulfonylamino)phenyl]-3-(trifluoromethyl)phenoxy]-4,5-bis(oxidanyl)oxan-3-yl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JC7 "Create component" 2018-08-29 RCSB JC7 "Initial release" 2019-09-04 RCSB ##