data_G6F # _chem_comp.id G6F _chem_comp.name "3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]phenyl]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H25 F N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-14 _chem_comp.pdbx_modified_date 2017-07-07 _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 460.500 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G6F _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 5GVN _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 G6F O58 O1 O 0 1 N N N -39.561 48.206 95.262 -8.474 0.273 -1.661 O58 G6F 1 G6F C48 C1 C 0 1 N N N -39.491 47.130 94.606 -7.746 0.120 -0.544 C48 G6F 2 G6F O55 O2 O 0 1 N N N -39.925 47.025 93.425 -8.229 0.377 0.533 O55 G6F 3 G6F C47 C2 C 0 1 N N N -38.865 45.937 95.321 -6.324 -0.372 -0.633 C47 G6F 4 G6F C46 C3 C 0 1 N N N -38.303 44.811 94.424 -5.724 -0.456 0.772 C46 G6F 5 G6F C42 C4 C 0 1 Y N N -36.809 44.920 94.207 -4.303 -0.947 0.683 C42 G6F 6 G6F C41 C5 C 0 1 Y N N -35.936 45.001 95.300 -3.269 -0.044 0.546 C41 G6F 7 G6F C43 C6 C 0 1 Y N N -36.321 44.942 92.904 -4.036 -2.304 0.745 C43 G6F 8 G6F C44 C7 C 0 1 Y N N -34.965 45.061 92.688 -2.734 -2.762 0.664 C44 G6F 9 G6F C45 C8 C 0 1 Y N N -34.100 45.148 93.780 -1.692 -1.867 0.521 C45 G6F 10 G6F C34 C9 C 0 1 Y N N -34.569 45.111 95.092 -1.954 -0.500 0.464 C34 G6F 11 G6F C20 C10 C 0 1 Y N N -33.592 45.208 96.215 -0.839 0.466 0.310 C20 G6F 12 G6F C19 C11 C 0 1 Y N N -33.807 46.075 97.282 -1.101 1.833 0.253 C19 G6F 13 G6F C18 C12 C 0 1 Y N N -32.854 46.171 98.302 -0.058 2.729 0.110 C18 G6F 14 G6F F35 F1 F 0 1 N N N -33.052 47.008 99.326 -0.310 4.055 0.054 F35 G6F 15 G6F C17 C13 C 0 1 Y N N -31.706 45.397 98.256 1.246 2.268 0.024 C17 G6F 16 G6F C21 C14 C 0 1 Y N N -32.439 44.424 96.189 0.475 0.009 0.228 C21 G6F 17 G6F C16 C15 C 0 1 Y N N -31.460 44.506 97.196 1.510 0.911 0.081 C16 G6F 18 G6F C4 C16 C 0 1 N N S -30.196 43.648 97.180 2.931 0.418 -0.008 C4 G6F 19 G6F C14 C17 C 0 1 N N N -28.926 44.283 97.818 3.891 1.609 -0.021 C14 G6F 20 G6F C36 C18 C 0 1 N N N -27.665 43.385 97.811 3.798 2.353 1.312 C36 G6F 21 G6F C15 C19 C 0 1 N N N -28.560 45.669 97.263 5.322 1.107 -0.226 C15 G6F 22 G6F C3 C20 C 0 1 N N N -30.493 42.413 98.012 3.236 -0.470 1.172 C3 G6F 23 G6F C8 C21 C 0 1 N N N -30.933 42.643 99.180 2.883 -0.010 2.481 C8 G6F 24 G6F N9 N1 N 0 1 N N N -31.336 42.851 100.249 2.603 0.355 3.520 N9 G6F 25 G6F C2 C22 C 0 1 N N N -30.274 41.158 97.551 3.826 -1.677 1.052 C2 G6F 26 G6F N7 N2 N 0 1 N N N -30.507 40.062 98.260 4.057 -2.392 2.200 N7 G6F 27 G6F C5 C23 C 0 1 Y N N -29.889 43.280 95.765 3.110 -0.394 -1.266 C5 G6F 28 G6F C10 C24 C 0 1 Y N N -29.717 44.052 94.496 2.752 -0.109 -2.527 C10 G6F 29 G6F C13 C25 C 0 1 N N N -29.829 45.545 94.256 2.056 1.144 -2.992 C13 G6F 30 G6F N11 N3 N 0 1 Y N N -29.447 43.124 93.557 3.128 -1.150 -3.305 N11 G6F 31 G6F N12 N4 N 0 1 Y N N -29.422 41.780 94.012 3.741 -2.110 -2.484 N12 G6F 32 G6F C6 C26 C 0 1 Y N N -29.670 41.909 95.319 3.731 -1.662 -1.262 C6 G6F 33 G6F O1 O3 O 0 1 N N N -29.747 40.904 96.228 4.203 -2.230 -0.118 O1 G6F 34 G6F H1 H1 H 0 1 N N N -39.975 48.875 94.730 -9.381 0.591 -1.554 H1 G6F 35 G6F H2 H2 H 0 1 N N N -39.636 45.494 95.969 -6.309 -1.359 -1.094 H2 G6F 36 G6F H3 H3 H 0 1 N N N -38.038 46.315 95.940 -5.737 0.320 -1.238 H3 G6F 37 G6F H4 H4 H 0 1 N N N -38.804 44.859 93.446 -5.739 0.532 1.233 H4 G6F 38 G6F H5 H5 H 0 1 N N N -38.519 43.843 94.900 -6.311 -1.147 1.377 H5 G6F 39 G6F H6 H6 H 0 1 N N N -36.328 44.978 96.306 -3.477 1.015 0.501 H6 G6F 40 G6F H7 H7 H 0 1 N N N -37.000 44.866 92.068 -4.848 -3.007 0.857 H7 G6F 41 G6F H8 H8 H 0 1 N N N -34.575 45.087 91.681 -2.531 -3.822 0.713 H8 G6F 42 G6F H9 H9 H 0 1 N N N -33.039 45.247 93.604 -0.675 -2.226 0.459 H9 G6F 43 G6F H10 H10 H 0 1 N N N -34.706 46.672 97.323 -2.118 2.192 0.319 H10 G6F 44 G6F H11 H11 H 0 1 N N N -30.982 45.480 99.053 2.059 2.970 -0.087 H11 G6F 45 G6F H12 H12 H 0 1 N N N -32.293 43.733 95.372 0.683 -1.049 0.277 H12 G6F 46 G6F H13 H13 H 0 1 N N N -29.174 44.440 98.878 3.623 2.283 -0.834 H13 G6F 47 G6F H14 H14 H 0 1 N N N -26.829 43.923 98.281 4.195 1.724 2.109 H14 G6F 48 G6F H15 H15 H 0 1 N N N -27.869 42.462 98.373 4.377 3.275 1.255 H15 G6F 49 G6F H16 H16 H 0 1 N N N -27.401 43.132 96.774 2.755 2.592 1.523 H16 G6F 50 G6F H17 H17 H 0 1 N N N -27.656 46.039 97.768 5.389 0.577 -1.176 H17 G6F 51 G6F H18 H18 H 0 1 N N N -28.371 45.593 96.182 6.006 1.956 -0.235 H18 G6F 52 G6F H19 H19 H 0 1 N N N -29.391 46.367 97.442 5.591 0.433 0.587 H19 G6F 53 G6F H20 H20 H 0 1 N N N -30.264 39.257 97.719 3.798 -2.026 3.060 H20 G6F 54 G6F H21 H21 H 0 1 N N N -29.957 40.082 99.095 4.479 -3.264 2.152 H21 G6F 55 G6F H22 H22 H 0 1 N N N -30.869 45.799 94.004 2.800 1.894 -3.263 H22 G6F 56 G6F H23 H23 H 0 1 N N N -29.530 46.086 95.166 1.439 0.916 -3.861 H23 G6F 57 G6F H24 H24 H 0 1 N N N -29.169 45.833 93.425 1.427 1.530 -2.191 H24 G6F 58 G6F H25 H25 H 0 1 N N N -29.275 43.366 92.602 2.997 -1.221 -4.264 H25 G6F 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 G6F C44 C43 DOUB Y N 1 G6F C44 C45 SING Y N 2 G6F C43 C42 SING Y N 3 G6F O55 C48 DOUB N N 4 G6F N11 N12 SING Y N 5 G6F N11 C10 SING Y N 6 G6F C45 C34 DOUB Y N 7 G6F N12 C6 DOUB Y N 8 G6F C42 C46 SING N N 9 G6F C42 C41 DOUB Y N 10 G6F C13 C10 SING N N 11 G6F C46 C47 SING N N 12 G6F C10 C5 DOUB Y N 13 G6F C48 O58 SING N N 14 G6F C48 C47 SING N N 15 G6F C34 C41 SING Y N 16 G6F C34 C20 SING N N 17 G6F C6 C5 SING Y N 18 G6F C6 O1 SING N N 19 G6F C5 C4 SING N N 20 G6F C21 C20 DOUB Y N 21 G6F C21 C16 SING Y N 22 G6F C20 C19 SING Y N 23 G6F O1 C2 SING N N 24 G6F C4 C16 SING N N 25 G6F C4 C14 SING N N 26 G6F C4 C3 SING N N 27 G6F C16 C17 DOUB Y N 28 G6F C15 C14 SING N N 29 G6F C19 C18 DOUB Y N 30 G6F C2 C3 DOUB N N 31 G6F C2 N7 SING N N 32 G6F C36 C14 SING N N 33 G6F C3 C8 SING N N 34 G6F C17 C18 SING Y N 35 G6F C18 F35 SING N N 36 G6F C8 N9 TRIP N N 37 G6F O58 H1 SING N N 38 G6F C47 H2 SING N N 39 G6F C47 H3 SING N N 40 G6F C46 H4 SING N N 41 G6F C46 H5 SING N N 42 G6F C41 H6 SING N N 43 G6F C43 H7 SING N N 44 G6F C44 H8 SING N N 45 G6F C45 H9 SING N N 46 G6F C19 H10 SING N N 47 G6F C17 H11 SING N N 48 G6F C21 H12 SING N N 49 G6F C14 H13 SING N N 50 G6F C36 H14 SING N N 51 G6F C36 H15 SING N N 52 G6F C36 H16 SING N N 53 G6F C15 H17 SING N N 54 G6F C15 H18 SING N N 55 G6F C15 H19 SING N N 56 G6F N7 H20 SING N N 57 G6F N7 H21 SING N N 58 G6F C13 H22 SING N N 59 G6F C13 H23 SING N N 60 G6F C13 H24 SING N N 61 G6F N11 H25 SING N N 62 # 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 G6F InChI InChI 1.03 "InChI=1S/C26H25FN4O3/c1-14(2)26(21(13-28)24(29)34-25-23(26)15(3)30-31-25)19-10-18(11-20(27)12-19)17-6-4-5-16(9-17)7-8-22(32)33/h4-6,9-12,14H,7-8,29H2,1-3H3,(H,30,31)(H,32,33)/t26-/m0/s1" G6F InChIKey InChI 1.03 MGFALDRJNSGSKD-SANMLTNESA-N G6F SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@]1(c2cc(F)cc(c2)c3cccc(CCC(O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N" G6F SMILES CACTVS 3.385 "CC(C)[C]1(c2cc(F)cc(c2)c3cccc(CCC(O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N" G6F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)F)c4cccc(c4)CCC(=O)O)C(C)C)C#N)N" G6F SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)F)c4cccc(c4)CCC(=O)O)C(C)C)C#N)N" # 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 G6F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]phenyl]propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G6F "Create component" 2016-09-14 RCSB G6F "Initial release" 2017-07-12 RCSB #