data_H2N # _chem_comp.id H2N _chem_comp.name "(2~{R})-4-[5-(2-fluoranyl-4-methoxy-phenyl)-2-oxidanylidene-1,3-oxazol-3-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 F N2 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-09 _chem_comp.pdbx_modified_date 2019-12-13 _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 402.395 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H2N _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 6I46 _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 H2N C10 C1 C 0 1 N N N 6.373 -0.782 6.649 -1.261 0.827 -0.981 C10 H2N 1 H2N C11 C2 C 0 1 N N N 6.568 0.727 6.645 -2.036 0.546 0.308 C11 H2N 2 H2N C12 C3 C 0 1 N N R 7.344 1.326 7.806 -3.509 0.300 -0.026 C12 H2N 3 H2N C13 C4 C 0 1 N N N 6.688 0.897 9.141 -4.296 0.161 1.252 C13 H2N 4 H2N C14 C5 C 0 1 N N N 5.779 3.592 7.517 -2.874 -2.443 0.084 C14 H2N 5 H2N C15 C6 C 0 1 N N N 8.817 0.862 7.795 -4.053 1.481 -0.833 C15 H2N 6 H2N C16 C7 C 0 1 N N N 0.089 -2.338 -1.176 7.636 -2.328 0.536 C16 H2N 7 H2N O4 O1 O 0 1 N N N 5.516 1.052 9.510 -3.810 0.512 2.306 O4 H2N 8 H2N N2 N1 N 0 1 N N N 7.471 0.299 9.925 -5.541 -0.355 1.222 N2 H2N 9 H2N O5 O2 O 0 1 N N N 6.908 -0.044 11.119 -6.281 -0.486 2.422 O5 H2N 10 H2N S1 S1 S 0 1 N N N 7.355 3.063 7.676 -3.662 -1.222 -1.001 S1 H2N 11 H2N O2 O3 O 0 1 N N N 8.108 3.433 6.501 -5.041 -1.545 -1.120 O2 H2N 12 H2N O3 O4 O 0 1 N N N 7.927 3.576 8.869 -2.877 -1.087 -2.177 O3 H2N 13 H2N N1 N2 N 0 1 N N N 5.813 -1.110 5.325 0.119 1.193 -0.652 N1 H2N 14 H2N C8 C8 C 0 1 N N N 4.527 -0.979 4.945 1.189 0.321 -0.523 C8 H2N 15 H2N C9 C9 C 0 1 N N N 6.447 -1.511 4.230 0.581 2.438 -0.424 C9 H2N 16 H2N O1 O5 O 0 1 N N N 7.708 -1.725 4.086 -0.078 3.461 -0.456 O1 H2N 17 H2N O6 O6 O 0 1 N N N 5.652 -1.639 3.141 1.894 2.357 -0.156 O6 H2N 18 H2N C7 C10 C 0 1 N N N 4.436 -1.319 3.613 2.270 1.055 -0.216 C7 H2N 19 H2N C5 C11 C 0 1 Y N N 3.287 -1.433 2.694 3.634 0.535 0.016 C5 H2N 20 H2N C4 C12 C 0 1 Y N N 1.991 -1.340 3.135 3.887 -0.837 -0.078 C4 H2N 21 H2N F1 F1 F 0 1 N N N 1.718 -1.091 4.404 2.884 -1.691 -0.380 F1 H2N 22 H2N C6 C13 C 0 1 Y N N 3.519 -1.662 1.342 4.675 1.412 0.323 C6 H2N 23 H2N C1 C14 C 0 1 Y N N 2.425 -1.793 0.466 5.947 0.924 0.533 C1 H2N 24 H2N C2 C15 C 0 1 Y N N 1.126 -1.698 0.945 6.195 -0.439 0.440 C2 H2N 25 H2N C3 C16 C 0 1 Y N N 0.931 -1.473 2.276 5.163 -1.318 0.140 C3 H2N 26 H2N O7 O7 O 0 1 N N N -0.011 -1.817 0.168 7.451 -0.915 0.648 O7 H2N 27 H2N H102 H1 H 0 0 N N N 5.675 -1.077 7.446 -1.261 -0.065 -1.607 H102 H2N 28 H2N H101 H2 H 0 0 N N N 7.335 -1.294 6.797 -1.736 1.648 -1.519 H101 H2N 29 H2N H112 H3 H 0 0 N N N 7.100 0.990 5.719 -1.622 -0.336 0.795 H112 H2N 30 H2N H111 H4 H 0 0 N N N 5.570 1.190 6.639 -1.953 1.403 0.976 H111 H2N 31 H2N H141 H5 H 0 0 N N N 5.205 3.310 8.412 -3.410 -2.486 1.032 H141 H2N 32 H2N H143 H6 H 0 0 N N N 5.769 4.686 7.405 -2.899 -3.423 -0.393 H143 H2N 33 H2N H142 H7 H 0 0 N N N 5.325 3.128 6.629 -1.839 -2.154 0.265 H142 H2N 34 H2N H152 H8 H 0 0 N N N 9.350 1.312 8.646 -3.483 1.582 -1.757 H152 H2N 35 H2N H151 H9 H 0 0 N N N 8.857 -0.234 7.876 -5.102 1.306 -1.071 H151 H2N 36 H2N H153 H10 H 0 0 N N N 9.294 1.178 6.855 -3.960 2.395 -0.248 H153 H2N 37 H2N H163 H11 H 0 0 N N N -0.910 -2.359 -1.637 7.006 -2.836 1.266 H163 H2N 38 H2N H162 H12 H 0 0 N N N 0.753 -1.694 -1.770 7.363 -2.652 -0.468 H162 H2N 39 H2N H161 H13 H 0 0 N N N 0.500 -3.358 -1.144 8.681 -2.573 0.725 H161 H2N 40 H2N H2 H14 H 0 1 N N N 8.422 0.094 9.693 -5.931 -0.636 0.379 H2 H2N 41 H2N HO5 H15 H 0 1 N N N 5.996 0.221 11.127 -7.163 -0.866 2.302 HO5 H2N 42 H2N H8 H16 H 0 1 N N N 3.709 -0.662 5.575 1.159 -0.751 -0.647 H8 H2N 43 H2N H6 H17 H 0 1 N N N 4.529 -1.739 0.968 4.484 2.472 0.395 H6 H2N 44 H2N H1 H18 H 0 1 N N N 2.598 -1.969 -0.586 6.754 1.603 0.766 H1 H2N 45 H2N H3 H19 H 0 1 N N N -0.076 -1.398 2.660 5.360 -2.377 0.068 H3 H2N 46 # # 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 H2N C16 O7 SING N N 1 H2N O7 C2 SING N N 2 H2N C1 C2 DOUB Y N 3 H2N C1 C6 SING Y N 4 H2N C2 C3 SING Y N 5 H2N C6 C5 DOUB Y N 6 H2N C3 C4 DOUB Y N 7 H2N C5 C4 SING Y N 8 H2N C5 C7 SING N N 9 H2N C4 F1 SING N N 10 H2N O6 C7 SING N N 11 H2N O6 C9 SING N N 12 H2N C7 C8 DOUB N N 13 H2N O1 C9 DOUB N N 14 H2N C9 N1 SING N N 15 H2N C8 N1 SING N N 16 H2N N1 C10 SING N N 17 H2N O2 S1 DOUB N N 18 H2N C11 C10 SING N N 19 H2N C11 C12 SING N N 20 H2N C14 S1 SING N N 21 H2N S1 C12 SING N N 22 H2N S1 O3 DOUB N N 23 H2N C15 C12 SING N N 24 H2N C12 C13 SING N N 25 H2N C13 O4 DOUB N N 26 H2N C13 N2 SING N N 27 H2N N2 O5 SING N N 28 H2N C10 H102 SING N N 29 H2N C10 H101 SING N N 30 H2N C11 H112 SING N N 31 H2N C11 H111 SING N N 32 H2N C14 H141 SING N N 33 H2N C14 H143 SING N N 34 H2N C14 H142 SING N N 35 H2N C15 H152 SING N N 36 H2N C15 H151 SING N N 37 H2N C15 H153 SING N N 38 H2N C16 H163 SING N N 39 H2N C16 H162 SING N N 40 H2N C16 H161 SING N N 41 H2N N2 H2 SING N N 42 H2N O5 HO5 SING N N 43 H2N C8 H8 SING N N 44 H2N C6 H6 SING N N 45 H2N C1 H1 SING N N 46 H2N C3 H3 SING N N 47 # # 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 H2N InChI InChI 1.03 "InChI=1S/C16H19FN2O7S/c1-16(14(20)18-22,27(3,23)24)6-7-19-9-13(26-15(19)21)11-5-4-10(25-2)8-12(11)17/h4-5,8-9,22H,6-7H2,1-3H3,(H,18,20)/t16-/m1/s1" H2N InChIKey InChI 1.03 ARJXRYFNKZIMJA-MRXNPFEDSA-N H2N SMILES_CANONICAL CACTVS 3.385 "COc1ccc(c(F)c1)C2=CN(CC[C@](C)(C(=O)NO)[S](C)(=O)=O)C(=O)O2" H2N SMILES CACTVS 3.385 "COc1ccc(c(F)c1)C2=CN(CC[C](C)(C(=O)NO)[S](C)(=O)=O)C(=O)O2" H2N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@](CCN1C=C(OC1=O)c2ccc(cc2F)OC)(C(=O)NO)S(=O)(=O)C" H2N SMILES "OpenEye OEToolkits" 2.0.6 "CC(CCN1C=C(OC1=O)c2ccc(cc2F)OC)(C(=O)NO)S(=O)(=O)C" # _pdbx_chem_comp_identifier.comp_id H2N _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{R})-4-[5-(2-fluoranyl-4-methoxy-phenyl)-2-oxidanylidene-1,3-oxazol-3-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H2N "Create component" 2018-11-09 EBI H2N "Initial release" 2019-12-18 RCSB ##