data_GOD # _chem_comp.id GOD _chem_comp.name "6-amino-5-{[(3S)-4,4-difluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}pyrrolidin-3-yl]oxy}-N-methylpyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 F5 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-30 _chem_comp.pdbx_modified_date 2018-07-06 _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 474.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GOD _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 6DKI _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 GOD C4 C1 C 0 1 Y N N -19.052 6.768 -25.636 -7.138 1.154 -0.325 C4 GOD 1 GOD C5 C2 C 0 1 Y N N -20.665 6.521 -23.443 -4.406 1.320 -0.268 C5 GOD 2 GOD C8 C3 C 0 1 Y N N -19.756 7.578 -23.586 -5.229 2.451 -0.255 C8 GOD 3 GOD C15 C4 C 0 1 N N N -21.013 6.051 -18.412 1.413 -0.307 -0.207 C15 GOD 4 GOD C20 C5 C 0 1 Y N N -20.606 6.180 -13.809 5.588 -1.751 -1.016 C20 GOD 5 GOD C21 C6 C 0 1 Y N N -19.575 7.092 -13.619 6.372 -0.760 -0.443 C21 GOD 6 GOD C22 C7 C 0 1 Y N N -19.257 7.991 -14.618 5.823 0.097 0.499 C22 GOD 7 GOD C1 C8 C 0 1 Y N N -19.894 5.666 -25.560 -6.386 -0.020 -0.340 C1 GOD 8 GOD C2 C9 C 0 1 N N N -20.004 4.559 -26.569 -7.053 -1.336 -0.387 C2 GOD 9 GOD C3 C10 C 0 1 Y N N -20.717 5.559 -24.441 -4.985 0.066 -0.311 C3 GOD 10 GOD N6 N1 N 0 1 Y N N -18.966 7.695 -24.674 -6.548 2.331 -0.284 N6 GOD 11 GOD O7 O1 O 0 1 N N N -21.562 6.591 -22.396 -3.053 1.454 -0.238 O7 GOD 12 GOD C9 C11 C 0 1 N N S -22.069 5.403 -21.812 -2.282 0.250 -0.254 C9 GOD 13 GOD N10 N2 N 0 1 N N N -19.697 8.544 -22.662 -4.658 3.713 -0.211 N10 GOD 14 GOD C11 C12 C 0 1 N N N -21.183 5.024 -20.626 -0.874 0.511 -0.830 C11 GOD 15 GOD C12 C13 C 0 1 N N N -23.454 5.778 -21.169 -1.983 -0.228 1.191 C12 GOD 16 GOD N13 N3 N 0 1 N N N -21.700 5.863 -19.551 0.077 -0.277 -0.033 N13 GOD 17 GOD C14 C14 C 0 1 N N N -23.030 6.398 -19.841 -0.673 -1.031 0.988 C14 GOD 18 GOD C16 C15 C 0 1 N N N -21.662 6.949 -17.375 2.271 -1.165 0.687 C16 GOD 19 GOD O17 O2 O 0 1 N N N -19.925 5.533 -18.235 1.925 0.357 -1.084 O17 GOD 20 GOD C18 C16 C 0 1 Y N N -20.953 7.024 -16.042 3.716 -1.020 0.286 C18 GOD 21 GOD C19 C17 C 0 1 Y N N -21.286 6.155 -15.014 4.262 -1.879 -0.650 C19 GOD 22 GOD C23 C18 C 0 1 Y N N -19.947 7.954 -15.821 4.498 -0.038 0.865 C23 GOD 23 GOD O24 O3 O 0 1 N N N -18.860 7.165 -12.409 7.675 -0.629 -0.805 O24 GOD 24 GOD C25 C19 C 0 1 N N N -18.171 6.088 -11.994 8.422 0.413 -0.175 C25 GOD 25 GOD F26 F1 F 0 1 N N N -17.454 6.407 -10.958 9.734 0.405 -0.659 F26 GOD 26 GOD F27 F2 F 0 1 N N N -17.341 5.566 -12.848 7.828 1.648 -0.456 F27 GOD 27 GOD F28 F3 F 0 1 N N N -18.939 5.117 -11.606 8.435 0.207 1.209 F28 GOD 28 GOD F29 F4 F 0 1 N N N -24.267 4.686 -21.000 -3.007 -1.053 1.669 F29 GOD 29 GOD F30 F5 F 0 1 N N N -24.151 6.662 -21.937 -1.777 0.859 2.047 F30 GOD 30 GOD O31 O4 O 0 1 N N N -20.784 3.625 -26.399 -6.390 -2.354 -0.400 O31 GOD 31 GOD N32 N4 N 0 1 N N N -19.258 4.642 -27.669 -8.399 -1.408 -0.416 N32 GOD 32 GOD C33 C20 C 0 1 N N N -19.409 3.695 -28.761 -9.062 -2.713 -0.463 C33 GOD 33 GOD HC4 H1 H 0 1 N N N -18.436 6.883 -26.515 -8.216 1.098 -0.352 HC4 GOD 34 GOD HC20 H2 H 0 0 N N N -20.875 5.494 -13.020 6.013 -2.420 -1.750 HC20 GOD 35 GOD HC22 H3 H 0 0 N N N -18.475 8.719 -14.463 6.431 0.870 0.947 HC22 GOD 36 GOD HC3 H4 H 0 1 N N N -21.397 4.725 -24.350 -4.375 -0.825 -0.322 HC3 GOD 37 GOD HC9 H5 H 0 1 N N N -22.174 4.572 -22.525 -2.795 -0.527 -0.819 HC9 GOD 38 GOD H10B H6 H 0 0 N N N -19.036 9.238 -22.947 -3.693 3.808 -0.190 H10B GOD 39 GOD H10A H7 H 0 0 N N N -20.599 8.964 -22.561 -5.223 4.502 -0.202 H10A GOD 40 GOD H11B H8 H 0 0 N N N -21.287 3.957 -20.380 -0.836 0.195 -1.872 H11B GOD 41 GOD H11A H9 H 0 0 N N N -20.127 5.252 -20.832 -0.633 1.571 -0.753 H11A GOD 42 GOD H14B H10 H 0 0 N N N -22.991 7.494 -19.926 -0.108 -1.076 1.919 H14B GOD 43 GOD H14A H11 H 0 0 N N N -23.736 6.117 -19.046 -0.896 -2.036 0.630 H14A GOD 44 GOD H16A H12 H 0 0 N N N -21.710 7.966 -17.791 2.147 -0.847 1.722 H16A GOD 45 GOD H16B H13 H 0 0 N N N -22.682 6.577 -17.196 1.969 -2.208 0.588 H16B GOD 46 GOD HC19 H14 H 0 0 N N N -22.089 5.447 -15.156 3.649 -2.645 -1.102 HC19 GOD 47 GOD HC23 H15 H 0 0 N N N -19.697 8.661 -16.598 4.069 0.632 1.596 HC23 GOD 48 GOD HN32 H16 H 0 0 N N N -18.579 5.372 -27.745 -8.929 -0.595 -0.406 HN32 GOD 49 GOD H33B H17 H 0 0 N N N -18.700 3.945 -29.564 -8.785 -3.293 0.419 H33B GOD 50 GOD H33C H18 H 0 0 N N N -19.205 2.678 -28.395 -10.142 -2.572 -0.481 H33C GOD 51 GOD H33A H19 H 0 0 N N N -20.437 3.745 -29.150 -8.750 -3.247 -1.361 H33A GOD 52 # 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 GOD C33 N32 SING N N 1 GOD N32 C2 SING N N 2 GOD C2 O31 DOUB N N 3 GOD C2 C1 SING N N 4 GOD C4 C1 DOUB Y N 5 GOD C4 N6 SING Y N 6 GOD C1 C3 SING Y N 7 GOD N6 C8 DOUB Y N 8 GOD C3 C5 DOUB Y N 9 GOD C8 C5 SING Y N 10 GOD C8 N10 SING N N 11 GOD C5 O7 SING N N 12 GOD O7 C9 SING N N 13 GOD F30 C12 SING N N 14 GOD C9 C12 SING N N 15 GOD C9 C11 SING N N 16 GOD C12 F29 SING N N 17 GOD C12 C14 SING N N 18 GOD C11 N13 SING N N 19 GOD C14 N13 SING N N 20 GOD N13 C15 SING N N 21 GOD C15 O17 DOUB N N 22 GOD C15 C16 SING N N 23 GOD C16 C18 SING N N 24 GOD C18 C23 DOUB Y N 25 GOD C18 C19 SING Y N 26 GOD C23 C22 SING Y N 27 GOD C19 C20 DOUB Y N 28 GOD C22 C21 DOUB Y N 29 GOD C20 C21 SING Y N 30 GOD C21 O24 SING N N 31 GOD F27 C25 SING N N 32 GOD O24 C25 SING N N 33 GOD C25 F28 SING N N 34 GOD C25 F26 SING N N 35 GOD C4 HC4 SING N N 36 GOD C20 HC20 SING N N 37 GOD C22 HC22 SING N N 38 GOD C3 HC3 SING N N 39 GOD C9 HC9 SING N N 40 GOD N10 H10B SING N N 41 GOD N10 H10A SING N N 42 GOD C11 H11B SING N N 43 GOD C11 H11A SING N N 44 GOD C14 H14B SING N N 45 GOD C14 H14A SING N N 46 GOD C16 H16A SING N N 47 GOD C16 H16B SING N N 48 GOD C19 HC19 SING N N 49 GOD C23 HC23 SING N N 50 GOD N32 HN32 SING N N 51 GOD C33 H33B SING N N 52 GOD C33 H33C SING N N 53 GOD C33 H33A SING N N 54 # 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 GOD SMILES ACDLabs 12.01 "c3c(cc(OC2C(F)(CN(C(=O)Cc1ccc(cc1)OC(F)(F)F)C2)F)c(N)n3)C(=O)NC" GOD InChI InChI 1.03 "InChI=1S/C20H19F5N4O4/c1-27-18(31)12-7-14(17(26)28-8-12)32-15-9-29(10-19(15,21)22)16(30)6-11-2-4-13(5-3-11)33-20(23,24)25/h2-5,7-8,15H,6,9-10H2,1H3,(H2,26,28)(H,27,31)/t15-/m0/s1" GOD InChIKey InChI 1.03 FTAFQADCGCSJAH-HNNXBMFYSA-N GOD SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1cnc(N)c(O[C@H]2CN(CC2(F)F)C(=O)Cc3ccc(OC(F)(F)F)cc3)c1" GOD SMILES CACTVS 3.385 "CNC(=O)c1cnc(N)c(O[CH]2CN(CC2(F)F)C(=O)Cc3ccc(OC(F)(F)F)cc3)c1" GOD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNC(=O)c1cc(c(nc1)N)O[C@H]2CN(CC2(F)F)C(=O)Cc3ccc(cc3)OC(F)(F)F" GOD SMILES "OpenEye OEToolkits" 2.0.6 "CNC(=O)c1cc(c(nc1)N)OC2CN(CC2(F)F)C(=O)Cc3ccc(cc3)OC(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 GOD "SYSTEMATIC NAME" ACDLabs 12.01 "6-amino-5-{[(3S)-4,4-difluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}pyrrolidin-3-yl]oxy}-N-methylpyridine-3-carboxamide" GOD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-azanyl-5-[(3~{S})-4,4-bis(fluoranyl)-1-[2-[4-(trifluoromethyloxy)phenyl]ethanoyl]pyrrolidin-3-yl]oxy-~{N}-methyl-pyridine-3-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 GOD "Create component" 2018-05-30 RCSB GOD "Initial release" 2018-07-11 RCSB #