data_CFG # _chem_comp.id CFG _chem_comp.name "N-[(1R)-1-(4-methoxyphenyl)-2-oxo-2-{[4-(trimethylsilyl)phenyl]amino}ethyl]-N-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 N3 O5 Si" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-21 _chem_comp.pdbx_modified_date 2017-12-29 _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 453.563 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CFG _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 6B30 _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 CFG C4 C1 C 0 1 Y N N -12.923 25.818 -30.967 -2.729 2.832 1.550 C4 CFG 1 CFG C5 C2 C 0 1 Y N N -13.357 24.637 -30.362 -2.369 1.529 1.265 C5 CFG 2 CFG C6 C3 C 0 1 Y N N -13.618 24.593 -28.992 -1.958 1.188 -0.011 C6 CFG 3 CFG C7 C4 C 0 1 Y N N -13.451 25.761 -28.230 -1.906 2.149 -1.003 C7 CFG 4 CFG C8 C5 C 0 1 Y N N -13.015 26.940 -28.829 -2.265 3.454 -0.723 C8 CFG 5 CFG C15 C6 C 0 1 N N N -11.989 20.311 -25.565 -4.526 -3.165 -0.094 C15 CFG 6 CFG C20 C7 C 0 1 N N N -15.577 23.580 -28.075 -0.068 -0.322 -0.461 C20 CFG 7 CFG C24 C8 C 0 1 Y N N -18.496 23.250 -30.267 2.712 -1.015 -0.556 C24 CFG 8 CFG C26 C9 C 0 1 Y N N -20.526 24.226 -29.423 4.859 -0.345 0.264 C26 CFG 9 CFG C28 C10 C 0 1 Y N N -18.600 24.115 -28.002 2.881 0.298 1.451 C28 CFG 10 CFG C1 C11 C 0 1 N N N -12.554 29.416 -30.325 -2.956 6.022 -0.237 C1 CFG 11 CFG O2 O1 O 0 1 N N N -12.305 28.107 -30.845 -3.033 5.080 0.835 O2 CFG 12 CFG C3 C12 C 0 1 Y N N -12.746 26.978 -30.208 -2.679 3.798 0.556 C3 CFG 13 CFG C9 C13 C 0 1 N N R -14.115 23.282 -28.383 -1.566 -0.234 -0.320 C9 CFG 14 CFG N10 N1 N 0 1 N N N -13.262 22.748 -27.290 -2.200 -0.654 -1.572 N10 CFG 15 CFG C11 C14 C 0 1 N N N -11.851 23.164 -27.158 -1.792 -0.045 -2.840 C11 CFG 16 CFG C12 C15 C 0 1 N N N -13.768 21.838 -26.431 -3.158 -1.602 -1.557 C12 CFG 17 CFG O13 O2 O 0 1 N N N -14.912 21.447 -26.531 -3.602 -2.034 -2.602 O13 CFG 18 CFG C14 C16 C 0 1 N N N -12.984 21.224 -25.358 -3.672 -2.116 -0.265 C14 CFG 19 CFG C16 C17 C 0 1 N N N -11.572 20.002 -24.249 -4.699 -3.242 1.317 C16 CFG 20 CFG O17 O3 O 0 1 N N N -10.574 19.130 -23.940 -5.386 -4.040 1.932 O17 CFG 21 CFG N18 N2 N 0 1 N N N -12.320 20.711 -23.429 -3.944 -2.250 1.832 N18 CFG 22 CFG O19 O4 O 0 1 N N N -13.118 21.394 -24.026 -3.383 -1.636 0.954 O19 CFG 23 CFG O21 O5 O 0 1 N N N -15.864 24.182 -27.056 0.437 -0.340 -1.563 O21 CFG 24 CFG N22 N3 N 0 1 N N N -16.523 23.151 -28.965 0.710 -0.382 0.638 N22 CFG 25 CFG C23 C18 C 0 1 Y N N -17.889 23.454 -29.020 2.103 -0.366 0.511 C23 CFG 26 CFG C25 C19 C 0 1 Y N N -19.818 23.620 -30.468 4.088 -1.002 -0.676 C25 CFG 27 CFG C27 C20 C 0 1 Y N N -19.921 24.486 -28.195 4.256 0.302 1.328 C27 CFG 28 CFG SI SI1 SI 0 0 N N N -22.291 24.767 -29.706 6.720 -0.337 0.103 SI CFG 29 CFG C30 C21 C 0 1 N N N -23.424 24.391 -28.281 7.427 -1.811 0.997 C30 CFG 30 CFG C31 C22 C 0 1 N N N -22.193 26.622 -29.855 7.187 -0.421 -1.699 C31 CFG 31 CFG C32 C23 C 0 1 N N N -22.927 24.046 -31.315 7.402 1.227 0.849 C32 CFG 32 CFG H1 H1 H 0 1 N N N -12.723 25.835 -32.028 -3.054 3.097 2.546 H1 CFG 33 CFG H2 H2 H 0 1 N N N -13.492 23.748 -30.961 -2.408 0.776 2.038 H2 CFG 34 CFG H3 H3 H 0 1 N N N -13.662 25.745 -27.171 -1.585 1.880 -1.999 H3 CFG 35 CFG H4 H4 H 0 1 N N N -12.883 27.830 -28.231 -2.224 4.204 -1.498 H4 CFG 36 CFG H5 H5 H 0 1 N N N -11.614 19.922 -26.500 -4.972 -3.789 -0.854 H5 CFG 37 CFG H6 H6 H 0 1 N N N -17.933 22.804 -31.073 2.110 -1.532 -1.288 H6 CFG 38 CFG H7 H7 H 0 1 N N N -18.113 24.335 -27.064 2.411 0.803 2.281 H7 CFG 39 CFG H8 H8 H 0 1 N N N -12.112 30.168 -30.995 -1.930 6.074 -0.603 H8 CFG 40 CFG H9 H9 H 0 1 N N N -13.639 29.582 -30.254 -3.614 5.706 -1.046 H9 CFG 41 CFG H10 H10 H 0 1 N N N -12.103 29.505 -29.326 -3.265 7.004 0.119 H10 CFG 42 CFG H11 H11 H 0 1 N N N -14.108 22.537 -29.192 -1.894 -0.885 0.490 H11 CFG 43 CFG H12 H12 H 0 1 N N N -11.399 22.659 -26.292 -0.946 0.620 -2.668 H12 CFG 44 CFG H13 H13 H 0 1 N N N -11.301 22.890 -28.070 -1.502 -0.827 -3.542 H13 CFG 45 CFG H14 H14 H 0 1 N N N -11.802 24.253 -27.014 -2.624 0.524 -3.254 H14 CFG 46 CFG H15 H15 H 0 1 N N N -12.237 20.687 -22.433 -3.862 -2.056 2.778 H15 CFG 47 CFG H16 H16 H 0 1 N N N -16.192 22.533 -29.678 0.304 -0.435 1.518 H16 CFG 48 CFG H17 H17 H 0 1 N N N -20.296 23.443 -31.420 4.561 -1.507 -1.505 H17 CFG 49 CFG H18 H18 H 0 1 N N N -20.474 24.970 -27.404 4.862 0.814 2.061 H18 CFG 50 CFG H19 H19 H 0 1 N N N -23.014 24.831 -27.360 7.028 -2.727 0.560 H19 CFG 51 CFG H20 H20 H 0 1 N N N -24.418 24.818 -28.480 8.513 -1.807 0.902 H20 CFG 52 CFG H21 H21 H 0 1 N N N -23.511 23.301 -28.159 7.154 -1.762 2.051 H21 CFG 53 CFG H22 H22 H 0 1 N N N -21.820 27.047 -28.911 6.774 0.441 -2.222 H22 CFG 54 CFG H23 H23 H 0 1 N N N -21.508 26.888 -30.673 8.273 -0.417 -1.793 H23 CFG 55 CFG H24 H24 H 0 1 N N N -23.194 27.026 -30.069 6.788 -1.336 -2.135 H24 CFG 56 CFG H25 H25 H 0 1 N N N -22.986 22.951 -31.229 7.129 1.276 1.903 H25 CFG 57 CFG H26 H26 H 0 1 N N N -23.927 24.451 -31.528 8.488 1.232 0.755 H26 CFG 58 CFG H27 H27 H 0 1 N N N -22.241 24.313 -32.133 6.988 2.090 0.326 H27 CFG 59 # 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 CFG C32 SI SING N N 1 CFG C4 C5 DOUB Y N 2 CFG C4 C3 SING Y N 3 CFG O2 C1 SING N N 4 CFG O2 C3 SING N N 5 CFG C25 C24 DOUB Y N 6 CFG C25 C26 SING Y N 7 CFG C5 C6 SING Y N 8 CFG C24 C23 SING Y N 9 CFG C3 C8 DOUB Y N 10 CFG C31 SI SING N N 11 CFG SI C26 SING N N 12 CFG SI C30 SING N N 13 CFG C26 C27 DOUB Y N 14 CFG C23 N22 SING N N 15 CFG C23 C28 DOUB Y N 16 CFG C6 C9 SING N N 17 CFG C6 C7 DOUB Y N 18 CFG N22 C20 SING N N 19 CFG C8 C7 SING Y N 20 CFG C9 C20 SING N N 21 CFG C9 N10 SING N N 22 CFG C27 C28 SING Y N 23 CFG C20 O21 DOUB N N 24 CFG N10 C11 SING N N 25 CFG N10 C12 SING N N 26 CFG O13 C12 DOUB N N 27 CFG C12 C14 SING N N 28 CFG C15 C14 DOUB N N 29 CFG C15 C16 SING N N 30 CFG C14 O19 SING N N 31 CFG C16 O17 DOUB N N 32 CFG C16 N18 SING N N 33 CFG O19 N18 SING N N 34 CFG C4 H1 SING N N 35 CFG C5 H2 SING N N 36 CFG C7 H3 SING N N 37 CFG C8 H4 SING N N 38 CFG C15 H5 SING N N 39 CFG C24 H6 SING N N 40 CFG C28 H7 SING N N 41 CFG C1 H8 SING N N 42 CFG C1 H9 SING N N 43 CFG C1 H10 SING N N 44 CFG C9 H11 SING N N 45 CFG C11 H12 SING N N 46 CFG C11 H13 SING N N 47 CFG C11 H14 SING N N 48 CFG N18 H15 SING N N 49 CFG N22 H16 SING N N 50 CFG C25 H17 SING N N 51 CFG C27 H18 SING N N 52 CFG C30 H19 SING N N 53 CFG C30 H20 SING N N 54 CFG C30 H21 SING N N 55 CFG C31 H22 SING N N 56 CFG C31 H23 SING N N 57 CFG C31 H24 SING N N 58 CFG C32 H25 SING N N 59 CFG C32 H26 SING N N 60 CFG C32 H27 SING N N 61 # 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 CFG SMILES ACDLabs 12.01 "c3cc(C(C(=O)Nc1ccc(cc1)[Si](C)(C)C)N(C)C(C2=CC(=O)NO2)=O)ccc3OC" CFG InChI InChI 1.03 "InChI=1S/C23H27N3O5Si/c1-26(23(29)19-14-20(27)25-31-19)21(15-6-10-17(30-2)11-7-15)22(28)24-16-8-12-18(13-9-16)32(3,4)5/h6-14,21H,1-5H3,(H,24,28)(H,25,27)/t21-/m1/s1" CFG InChIKey InChI 1.03 RQLIWGALGGOPGM-OAQYLSRUSA-N CFG SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)[C@@H](N(C)C(=O)C2=CC(=O)NO2)C(=O)Nc3ccc(cc3)[Si](C)(C)C" CFG SMILES CACTVS 3.385 "COc1ccc(cc1)[CH](N(C)C(=O)C2=CC(=O)NO2)C(=O)Nc3ccc(cc3)[Si](C)(C)C" CFG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN([C@H](c1ccc(cc1)OC)C(=O)Nc2ccc(cc2)[Si](C)(C)C)C(=O)C3=CC(=O)NO3" CFG SMILES "OpenEye OEToolkits" 2.0.6 "CN(C(c1ccc(cc1)OC)C(=O)Nc2ccc(cc2)[Si](C)(C)C)C(=O)C3=CC(=O)NO3" # 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 CFG "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1R)-1-(4-methoxyphenyl)-2-oxo-2-{[4-(trimethylsilyl)phenyl]amino}ethyl]-N-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide" CFG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-oxidanylidene-2-[(4-trimethylsilylphenyl)amino]ethyl]-~{N}-methyl-3-oxidanylidene-1,2-oxazole-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CFG "Create component" 2017-09-21 RCSB CFG "Initial release" 2018-01-03 RCSB #