data_YF2 # _chem_comp.id YF2 _chem_comp.name "N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H28 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-20 _chem_comp.pdbx_modified_date 2020-05-15 _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 552.647 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YF2 _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 6P05 _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 YF2 C1 C1 C 0 1 N N N 16.968 15.796 0.294 -4.862 1.783 -0.839 C1 YF2 1 YF2 C2 C2 C 0 1 N N N 15.651 15.508 1.063 -3.677 0.897 -0.450 C2 YF2 2 YF2 C3 C3 C 0 1 Y N N 15.277 14.092 0.613 -4.045 0.063 0.750 C3 YF2 3 YF2 C4 C4 C 0 1 Y N N 15.761 12.968 1.267 -5.280 -0.555 0.799 C4 YF2 4 YF2 C5 C5 C 0 1 Y N N 15.434 11.709 0.807 -5.609 -1.320 1.908 C5 YF2 5 YF2 C6 C6 C 0 1 Y N N 14.688 11.592 -0.319 -4.680 -1.435 2.930 C6 YF2 6 YF2 C7 C7 C 0 1 Y N N 14.327 12.747 -0.963 -3.464 -0.788 2.810 C7 YF2 7 YF2 N1 N1 N 0 1 Y N N 14.542 13.984 -0.497 -3.183 -0.073 1.738 N1 YF2 8 YF2 C8 C8 C 0 1 Y N N 14.562 16.593 0.801 -3.328 -0.009 -1.603 C8 YF2 9 YF2 N2 N2 N 0 1 Y N N 14.945 17.869 0.971 -2.257 0.245 -2.331 N2 YF2 10 YF2 C9 C9 C 0 1 Y N N 14.007 18.818 0.802 -1.913 -0.519 -3.348 C9 YF2 11 YF2 C10 C10 C 0 1 Y N N 12.721 18.574 0.470 -2.670 -1.624 -3.690 C10 YF2 12 YF2 C11 C11 C 0 1 Y N N 12.317 17.278 0.291 -3.802 -1.923 -2.948 C11 YF2 13 YF2 C12 C12 C 0 1 Y N N 13.257 16.273 0.492 -4.129 -1.100 -1.882 C12 YF2 14 YF2 N3 N3 N 0 1 Y N N 15.885 15.553 2.509 -2.524 1.739 -0.124 N3 YF2 15 YF2 C13 C13 C 0 1 Y N N 14.980 15.137 3.490 -1.259 1.274 0.161 C13 YF2 16 YF2 C14 C14 C 0 1 Y N N 13.793 14.420 3.413 -0.706 0.001 0.231 C14 YF2 17 YF2 C15 C15 C 0 1 Y N N 13.067 14.188 4.567 0.637 -0.156 0.551 C15 YF2 18 YF2 C16 C16 C 0 1 Y N N 11.771 13.503 4.467 1.222 -1.516 0.624 C16 YF2 19 YF2 C17 C17 C 0 1 Y N N 11.325 12.514 5.305 0.722 -2.582 1.309 C17 YF2 20 YF2 N4 N4 N 0 1 Y N N 10.096 12.118 4.959 1.536 -3.656 1.137 N4 YF2 21 YF2 C18 C18 C 0 1 N N N 9.310 11.077 5.628 1.314 -4.979 1.726 C18 YF2 22 YF2 C19 C19 C 0 1 Y N N 9.707 12.810 3.833 2.599 -3.322 0.330 C19 YF2 23 YF2 C20 C20 C 0 1 Y N N 10.748 13.686 3.490 2.446 -1.978 -0.029 C20 YF2 24 YF2 C21 C21 C 0 1 N N N 10.591 14.511 2.361 3.445 -1.360 -0.893 C21 YF2 25 YF2 C22 C22 C 0 1 N N N 9.558 14.315 1.597 4.486 -2.104 -1.318 C22 YF2 26 YF2 N5 N5 N 0 1 N N N 8.559 13.458 1.924 4.611 -3.414 -0.953 N5 YF2 27 YF2 C23 C23 C 0 1 N N N 8.553 12.637 3.034 3.713 -4.028 -0.163 C23 YF2 28 YF2 O1 O1 O 0 1 N N N 7.612 11.838 3.206 3.869 -5.201 0.136 O1 YF2 29 YF2 C24 C24 C 0 1 Y N N 13.541 14.607 5.801 1.440 0.960 0.804 C24 YF2 30 YF2 C25 C25 C 0 1 Y N N 14.756 15.285 5.908 0.904 2.231 0.738 C25 YF2 31 YF2 N6 N6 N 0 1 N N N 15.294 15.806 7.135 1.706 3.345 0.992 N6 YF2 32 YF2 S1 S1 S 0 1 N N N 14.370 15.976 8.484 3.295 3.343 0.526 S1 YF2 33 YF2 O2 O2 O 0 1 N N N 13.074 16.481 8.151 3.843 2.192 1.153 O2 YF2 34 YF2 C26 C26 C 0 1 N N N 14.207 14.354 9.173 3.239 3.123 -1.274 C26 YF2 35 YF2 C27 C27 C 0 1 N N N 15.510 13.749 9.575 4.665 3.105 -1.830 C27 YF2 36 YF2 O3 O3 O 0 1 N N N 15.175 16.745 9.373 3.757 4.646 0.855 O3 YF2 37 YF2 C28 C28 C 0 1 Y N N 15.473 15.565 4.736 -0.452 2.397 0.416 C28 YF2 38 YF2 C29 C29 C 0 1 Y N N 16.703 16.238 4.478 -1.321 3.565 0.263 C29 YF2 39 YF2 C30 C30 C 0 1 Y N N 16.901 16.228 3.130 -2.540 3.108 -0.064 C30 YF2 40 YF2 H2 H1 H 0 1 N N N 17.329 16.803 0.548 -4.596 2.386 -1.707 H2 YF2 41 YF2 H3 H2 H 0 1 N N N 17.728 15.052 0.577 -5.720 1.156 -1.082 H3 YF2 42 YF2 H1 H3 H 0 1 N N N 16.781 15.736 -0.788 -5.115 2.438 -0.005 H1 YF2 43 YF2 H4 H4 H 0 1 N N N 16.393 13.079 2.136 -5.980 -0.444 -0.016 H4 YF2 44 YF2 H5 H5 H 0 1 N N N 15.768 10.829 1.337 -6.567 -1.815 1.974 H5 YF2 45 YF2 H6 H6 H 0 1 N N N 14.389 10.625 -0.695 -4.902 -2.022 3.808 H6 YF2 46 YF2 H7 H7 H 0 1 N N N 13.832 12.652 -1.918 -2.733 -0.875 3.600 H7 YF2 47 YF2 H8 H8 H 0 1 N N N 14.303 19.847 0.942 -1.030 -0.279 -3.921 H8 YF2 48 YF2 H9 H9 H 0 1 N N N 12.022 19.388 0.348 -2.383 -2.247 -4.525 H9 YF2 49 YF2 H10 H10 H 0 1 N N N 11.303 17.044 0.003 -4.413 -2.780 -3.193 H10 YF2 50 YF2 H11 H11 H 0 1 N N N 12.963 15.237 0.406 -5.004 -1.303 -1.282 H11 YF2 51 YF2 H12 H12 H 0 1 N N N 13.441 14.048 2.462 -1.320 -0.866 0.037 H12 YF2 52 YF2 H13 H13 H 0 1 N N N 11.890 12.110 6.132 -0.183 -2.575 1.899 H13 YF2 53 YF2 H14 H14 H 0 1 N N N 9.866 10.700 6.499 0.717 -5.585 1.044 H14 YF2 54 YF2 H15 H15 H 0 1 N N N 8.350 11.499 5.961 2.274 -5.466 1.898 H15 YF2 55 YF2 H16 H16 H 0 1 N N N 9.123 10.251 4.926 0.786 -4.872 2.673 H16 YF2 56 YF2 H17 H17 H 0 1 N N N 11.309 15.286 2.136 3.354 -0.325 -1.187 H17 YF2 57 YF2 H18 H18 H 0 1 N N N 9.493 14.856 0.665 5.234 -1.656 -1.955 H18 YF2 58 YF2 H19 H19 H 0 1 N N N 7.767 13.418 1.315 5.373 -3.919 -1.278 H19 YF2 59 YF2 H20 H20 H 0 1 N N N 12.962 14.406 6.691 2.483 0.828 1.053 H20 YF2 60 YF2 H21 H21 H 0 1 N N N 16.051 15.204 7.388 1.332 4.119 1.440 H21 YF2 61 YF2 H22 H22 H 0 1 N N N 13.562 14.416 10.062 2.746 2.180 -1.509 H22 YF2 62 YF2 H23 H23 H 0 1 N N N 13.736 13.702 8.423 2.684 3.946 -1.724 H23 YF2 63 YF2 H26 H24 H 0 1 N N N 15.336 12.747 9.993 4.631 2.973 -2.911 H26 YF2 64 YF2 H24 H25 H 0 1 N N N 16.165 13.670 8.695 5.158 4.048 -1.594 H24 YF2 65 YF2 H25 H26 H 0 1 N N N 15.990 14.384 10.334 5.220 2.282 -1.380 H25 YF2 66 YF2 H27 H27 H 0 1 N N N 17.358 16.676 5.216 -1.035 4.599 0.386 H27 YF2 67 YF2 H28 H28 H 0 1 N N N 17.738 16.686 2.625 -3.406 3.727 -0.249 H28 YF2 68 # # 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 YF2 C7 N1 DOUB Y N 1 YF2 C7 C6 SING Y N 2 YF2 N1 C3 SING Y N 3 YF2 C6 C5 DOUB Y N 4 YF2 C11 C10 DOUB Y N 5 YF2 C11 C12 SING Y N 6 YF2 C1 C2 SING N N 7 YF2 C10 C9 SING Y N 8 YF2 C12 C8 DOUB Y N 9 YF2 C3 C2 SING N N 10 YF2 C3 C4 DOUB Y N 11 YF2 C8 N2 SING Y N 12 YF2 C8 C2 SING N N 13 YF2 C9 N2 DOUB Y N 14 YF2 C5 C4 SING Y N 15 YF2 C2 N3 SING N N 16 YF2 C22 N5 SING N N 17 YF2 C22 C21 DOUB N N 18 YF2 N5 C23 SING N N 19 YF2 C21 C20 SING N N 20 YF2 N3 C30 SING Y N 21 YF2 N3 C13 SING Y N 22 YF2 C23 O1 DOUB N N 23 YF2 C23 C19 SING N N 24 YF2 C30 C29 DOUB Y N 25 YF2 C14 C13 DOUB Y N 26 YF2 C14 C15 SING Y N 27 YF2 C13 C28 SING Y N 28 YF2 C20 C19 DOUB Y N 29 YF2 C20 C16 SING Y N 30 YF2 C19 N4 SING Y N 31 YF2 C16 C15 SING N N 32 YF2 C16 C17 DOUB Y N 33 YF2 C29 C28 SING Y N 34 YF2 C15 C24 DOUB Y N 35 YF2 C28 C25 DOUB Y N 36 YF2 N4 C17 SING Y N 37 YF2 N4 C18 SING N N 38 YF2 C24 C25 SING Y N 39 YF2 C25 N6 SING N N 40 YF2 N6 S1 SING N N 41 YF2 O2 S1 DOUB N N 42 YF2 S1 C26 SING N N 43 YF2 S1 O3 DOUB N N 44 YF2 C26 C27 SING N N 45 YF2 C1 H2 SING N N 46 YF2 C1 H3 SING N N 47 YF2 C1 H1 SING N N 48 YF2 C4 H4 SING N N 49 YF2 C5 H5 SING N N 50 YF2 C6 H6 SING N N 51 YF2 C7 H7 SING N N 52 YF2 C9 H8 SING N N 53 YF2 C10 H9 SING N N 54 YF2 C11 H10 SING N N 55 YF2 C12 H11 SING N N 56 YF2 C14 H12 SING N N 57 YF2 C17 H13 SING N N 58 YF2 C18 H14 SING N N 59 YF2 C18 H15 SING N N 60 YF2 C18 H16 SING N N 61 YF2 C21 H17 SING N N 62 YF2 C22 H18 SING N N 63 YF2 N5 H19 SING N N 64 YF2 C24 H20 SING N N 65 YF2 N6 H21 SING N N 66 YF2 C26 H22 SING N N 67 YF2 C26 H23 SING N N 68 YF2 C27 H26 SING N N 69 YF2 C27 H24 SING N N 70 YF2 C27 H25 SING N N 71 YF2 C29 H27 SING N N 72 YF2 C30 H28 SING N N 73 # # 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 YF2 SMILES ACDLabs 12.01 "CC(n1ccc2c1cc(cc2NS(CC)(=O)=O)c3cn(C)c4c3C=CNC4=O)(c5ccccn5)c6ncccc6" YF2 InChI InChI 1.03 "InChI=1S/C30H28N6O3S/c1-4-40(38,39)34-24-17-20(23-19-35(3)28-21(23)11-15-33-29(28)37)18-25-22(24)12-16-36(25)30(2,26-9-5-7-13-31-26)27-10-6-8-14-32-27/h5-19,34H,4H2,1-3H3,(H,33,37)" YF2 InChIKey InChI 1.03 LMLIBNUOIWAJFC-UHFFFAOYSA-N YF2 SMILES_CANONICAL CACTVS 3.385 "CC[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)c5cn(C)c6C(=O)NC=Cc56" YF2 SMILES CACTVS 3.385 "CC[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)c5cn(C)c6C(=O)NC=Cc56" YF2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)c5cn(c6c5C=CNC6=O)C" YF2 SMILES "OpenEye OEToolkits" 2.0.7 "CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)c5cn(c6c5C=CNC6=O)C" # # 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 YF2 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide" YF2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[1-(1,1-dipyridin-2-ylethyl)-6-(1-methyl-7-oxidanylidene-6~{H}-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]ethanesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YF2 "Create component" 2019-05-20 RCSB YF2 "Initial release" 2020-05-20 RCSB ##