data_62N # _chem_comp.id 62N _chem_comp.name "N-{[4-(trifluoromethyl)benzoyl]carbamoyl}-beta-D-glucopyranosylamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 F3 N2 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-22 _chem_comp.pdbx_modified_date 2013-12-06 _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 394.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 62N _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 3ZCQ _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 62N C1 C1 C 0 1 N N R 33.362 22.953 28.092 3.181 0.321 -0.179 C1 62N 1 62N F1 F1 F 0 1 N N N 39.671 28.816 34.030 -7.359 -0.785 1.441 F1 62N 2 62N N1 N1 N 0 1 N N N 34.300 23.598 29.041 1.777 0.504 0.195 N1 62N 3 62N C2 C2 C 0 1 N N R 33.820 23.151 26.634 3.961 1.604 0.119 C2 62N 4 62N F2 F2 F 0 1 N N N 40.440 26.884 34.485 -7.777 0.166 -0.594 F2 62N 5 62N N2 N2 N 0 1 N N N 34.812 24.754 30.933 -0.488 0.089 -0.189 N2 62N 6 62N O2 O2 O 0 1 N N N 34.061 24.538 26.357 3.443 2.673 -0.675 O2 62N 7 62N C3 C3 C 0 1 N N S 32.752 22.566 25.686 5.439 1.385 -0.218 C3 62N 8 62N F3 F3 F 0 1 N N N 39.207 27.872 35.916 -7.137 1.472 1.168 F3 62N 9 62N O3 O3 O 0 1 N N N 33.189 22.635 24.327 6.186 2.553 0.126 O3 62N 10 62N C4 C4 C 0 1 N N S 32.449 21.103 26.053 5.962 0.188 0.581 C4 62N 11 62N O4 O4 O 0 1 N N N 31.297 20.675 25.331 7.320 -0.071 0.220 O4 62N 12 62N C5 C5 C 0 1 N N R 32.197 20.934 27.573 5.105 -1.041 0.265 C5 62N 13 62N O5 O5 O 0 1 N N N 33.255 21.523 28.344 3.738 -0.759 0.573 O5 62N 14 62N C6 C6 C 0 1 N N N 32.109 19.463 28.027 5.583 -2.227 1.105 C6 62N 15 62N O6 O6 O 0 1 N N N 33.169 18.697 27.447 4.862 -3.401 0.726 O6 62N 16 62N C7 C7 C 0 1 N N N 33.863 24.185 30.161 0.804 -0.079 -0.533 C7 62N 17 62N O7 O7 O 0 1 N N N 32.662 24.186 30.454 1.092 -0.757 -1.500 O7 62N 18 62N C8 C8 C 0 1 N N N 34.600 25.368 32.112 -1.461 -0.494 -0.917 C8 62N 19 62N O8 O8 O 0 1 N N N 33.501 25.536 32.648 -1.173 -1.171 -1.884 O8 62N 20 62N C9 C9 C 0 1 Y N N 35.853 25.952 32.777 -2.878 -0.309 -0.539 C9 62N 21 62N C10 C10 C 0 1 Y N N 36.842 26.546 31.987 -3.888 -0.912 -1.291 C10 62N 22 62N C11 C11 C 0 1 Y N N 37.978 27.085 32.590 -5.208 -0.735 -0.933 C11 62N 23 62N C12 C12 C 0 1 Y N N 38.128 27.047 33.983 -5.533 0.037 0.168 C12 62N 24 62N C13 C13 C 0 1 Y N N 37.125 26.473 34.773 -4.536 0.637 0.917 C13 62N 25 62N C14 C14 C 0 1 Y N N 35.990 25.929 34.169 -3.211 0.464 0.574 C14 62N 26 62N C15 C15 C 0 1 N N N 39.392 27.667 34.625 -6.977 0.226 0.553 C15 62N 27 62N H1 H1 H 0 1 N N N 32.370 23.415 28.204 3.248 0.095 -1.244 H1 62N 28 62N HN1 HN1 H 0 1 N N N 35.280 23.594 28.840 1.547 1.044 0.967 HN1 62N 29 62N H2 H2 H 0 1 N N N 34.751 22.582 26.490 3.861 1.853 1.176 H2 62N 30 62N HN2 HN2 H 0 1 N N N 35.754 24.716 30.601 -0.718 0.630 0.583 HN2 62N 31 62N HO2 HO2 H 0 1 N N N 34.342 24.637 25.455 2.509 2.864 -0.516 HO2 62N 32 62N H3 H3 H 0 1 N N N 31.828 23.150 25.808 5.544 1.186 -1.285 H3 62N 33 62N HO3 HO3 H 0 1 N N N 32.520 22.271 23.760 5.904 3.352 -0.339 HO3 62N 34 62N H4 H4 H 0 1 N N N 33.317 20.487 25.776 5.904 0.408 1.647 H4 62N 35 62N HO4 HO4 H 0 1 N N N 31.102 19.772 25.551 7.920 0.668 0.390 HO4 62N 36 62N H5 H5 H 0 1 N N N 31.244 21.426 27.818 5.196 -1.285 -0.794 H5 62N 37 62N H6 H6 H 0 1 N N N 32.187 19.417 29.123 6.649 -2.385 0.937 H6 62N 38 62N H6A H6A H 0 1 N N N 31.143 19.043 27.710 5.409 -2.018 2.160 H6A 62N 39 62N HO6 HO6 H 0 1 N N N 33.102 17.794 27.735 5.114 -4.194 1.219 HO6 62N 40 62N H10 H10 H 0 1 N N N 36.727 26.587 30.914 -3.636 -1.514 -2.152 H10 62N 41 62N H11 H11 H 0 1 N N N 38.747 27.535 31.980 -5.991 -1.201 -1.514 H11 62N 42 62N H13 H13 H 0 1 N N N 37.229 26.451 35.848 -4.796 1.239 1.776 H13 62N 43 62N H14 H14 H 0 1 N N N 35.215 25.489 34.779 -2.434 0.928 1.163 H14 62N 44 # 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 62N C1 N1 SING N N 1 62N C1 C2 SING N N 2 62N C1 O5 SING N N 3 62N F1 C15 SING N N 4 62N N1 C7 SING N N 5 62N C2 O2 SING N N 6 62N C2 C3 SING N N 7 62N F2 C15 SING N N 8 62N N2 C7 SING N N 9 62N N2 C8 SING N N 10 62N C3 O3 SING N N 11 62N C3 C4 SING N N 12 62N F3 C15 SING N N 13 62N C4 O4 SING N N 14 62N C4 C5 SING N N 15 62N C5 O5 SING N N 16 62N C5 C6 SING N N 17 62N C6 O6 SING N N 18 62N C7 O7 DOUB N N 19 62N C8 O8 DOUB N N 20 62N C8 C9 SING N N 21 62N C9 C10 DOUB Y N 22 62N C9 C14 SING Y N 23 62N C10 C11 SING Y N 24 62N C11 C12 DOUB Y N 25 62N C12 C13 SING Y N 26 62N C12 C15 SING N N 27 62N C13 C14 DOUB Y N 28 62N C1 H1 SING N N 29 62N N1 HN1 SING N N 30 62N C2 H2 SING N N 31 62N N2 HN2 SING N N 32 62N O2 HO2 SING N N 33 62N C3 H3 SING N N 34 62N O3 HO3 SING N N 35 62N C4 H4 SING N N 36 62N O4 HO4 SING N N 37 62N C5 H5 SING N N 38 62N C6 H6 SING N N 39 62N C6 H6A SING N N 40 62N O6 HO6 SING N N 41 62N C10 H10 SING N N 42 62N C11 H11 SING N N 43 62N C13 H13 SING N N 44 62N C14 H14 SING N N 45 # 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 62N SMILES ACDLabs 12.01 "O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccc(cc2)C(F)(F)F" 62N InChI InChI 1.03 "InChI=1S/C15H17F3N2O7/c16-15(17,18)7-3-1-6(2-4-7)12(25)19-14(26)20-13-11(24)10(23)9(22)8(5-21)27-13/h1-4,8-11,13,21-24H,5H2,(H2,19,20,25,26)/t8-,9-,10+,11-,13-/m1/s1" 62N InChIKey InChI 1.03 YLSASLPOLFYUDU-BZNQNGANSA-N 62N SMILES_CANONICAL CACTVS 3.370 "OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccc(cc2)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O" 62N SMILES CACTVS 3.370 "OC[CH]1O[CH](NC(=O)NC(=O)c2ccc(cc2)C(F)(F)F)[CH](O)[CH](O)[CH]1O" 62N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(F)(F)F" 62N SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O)C(F)(F)F" # 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 62N "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[4-(trifluoromethyl)benzoyl]carbamoyl}-beta-D-glucopyranosylamine" 62N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]-4-(trifluoromethyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 62N "Create component" 2012-11-22 EBI 62N "Initial release" 2013-12-11 RCSB #