data_3YO # _chem_comp.id 3YO _chem_comp.name "N-(6-fluoro-2-methyl-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl)-1-benzothiophene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H24 F N7 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-10 _chem_comp.pdbx_modified_date 2015-11-27 _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 529.589 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3YO _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 4RX5 _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 3YO C1 C1 C 0 1 N N N -37.601 27.511 -6.945 -0.279 0.324 0.206 C1 3YO 1 3YO C2 C2 C 0 1 Y N N -38.655 27.691 -7.999 -0.867 1.696 -0.001 C2 3YO 2 3YO C3 C3 C 0 1 Y N N -38.336 28.038 -9.319 -0.044 2.819 0.024 C3 3YO 3 3YO C4 C4 C 0 1 Y N N -39.343 28.166 -10.264 -0.592 4.086 -0.173 C4 3YO 4 3YO C5 C5 C 0 1 Y N N -40.663 27.963 -9.900 -1.947 4.226 -0.392 C5 3YO 5 3YO C6 C6 C 0 1 Y N N -40.968 27.619 -8.606 -2.767 3.111 -0.417 C6 3YO 6 3YO C7 C7 C 0 1 Y N N -39.981 27.475 -7.650 -2.227 1.843 -0.222 C7 3YO 7 3YO N8 N8 N 0 1 N N N -40.291 27.125 -6.322 -3.058 0.717 -0.254 N8 3YO 8 3YO C9 C9 C 0 1 N N N -40.868 28.010 -5.501 -4.320 0.796 0.211 C9 3YO 9 3YO O10 O10 O 0 1 N N N -41.091 29.144 -5.880 -4.720 1.831 0.711 O10 3YO 10 3YO C11 C11 C 0 1 Y N N -41.154 27.672 -4.102 -5.214 -0.366 0.114 C11 3YO 11 3YO C12 C12 C 0 1 Y N N -40.779 26.584 -3.411 -6.480 -0.390 0.543 C12 3YO 12 3YO C13 C13 C 0 1 Y N N -41.179 26.577 -2.057 -7.161 -1.604 0.354 C13 3YO 13 3YO C14 C14 C 0 1 Y N N -40.971 25.597 -1.053 -8.493 -1.937 0.699 C14 3YO 14 3YO C15 C15 C 0 1 Y N N -41.448 25.781 0.211 -8.984 -3.177 0.436 C15 3YO 15 3YO C16 C16 C 0 1 Y N N -42.134 26.944 0.551 -8.189 -4.139 -0.176 C16 3YO 16 3YO C17 C17 C 0 1 Y N N -42.353 27.908 -0.394 -6.892 -3.846 -0.522 C17 3YO 17 3YO C18 C18 C 0 1 Y N N -41.876 27.734 -1.694 -6.365 -2.577 -0.261 C18 3YO 18 3YO S19 S19 S 0 1 Y N N -42.005 28.805 -3.076 -4.769 -1.911 -0.589 S19 3YO 19 3YO F20 F20 F 0 1 N N N -42.263 27.420 -8.261 -4.093 3.254 -0.632 F20 3YO 20 3YO C21 C21 C 0 1 N N N -36.931 28.249 -9.751 1.413 2.668 0.261 C21 3YO 21 3YO C22 C22 C 0 1 N N N -36.448 27.666 -10.945 2.212 2.007 -0.694 C22 3YO 22 3YO C23 C23 C 0 1 N N N -35.144 27.873 -11.313 3.552 1.869 -0.474 C23 3YO 23 3YO C24 C24 C 0 1 N N N -34.315 28.661 -10.483 4.115 2.396 0.716 C24 3YO 24 3YO O25 O25 O 0 1 N N N -33.134 28.851 -10.764 5.311 2.284 0.933 O25 3YO 25 3YO N26 N26 N 0 1 N N N -34.814 29.197 -9.373 3.320 3.022 1.607 N26 3YO 26 3YO N28 N28 N 0 1 N N N -36.147 28.999 -9.018 1.949 3.156 1.357 N28 3YO 27 3YO N29 N29 N 0 1 N N N -34.516 27.362 -12.451 4.357 1.217 -1.407 N29 3YO 28 3YO C30 C30 C 0 1 Y N N -35.145 26.834 -13.569 5.089 0.084 -1.031 C30 3YO 29 3YO C31 C31 C 0 1 Y N N -34.538 26.618 -14.824 5.018 -0.568 0.213 C31 3YO 30 3YO C32 C32 C 0 1 Y N N -35.482 26.092 -15.625 5.870 -1.609 0.179 C32 3YO 31 3YO N33 N33 N 0 1 Y N N -36.624 25.981 -14.908 6.465 -1.622 -1.038 N33 3YO 32 3YO N34 N34 N 0 1 Y N N -36.391 26.441 -13.628 5.957 -0.558 -1.781 N34 3YO 33 3YO C35 C35 C 0 1 N N N -37.884 25.456 -15.425 7.465 -2.617 -1.441 C35 3YO 34 3YO C36 C36 C 0 1 N N N -37.834 25.623 -16.948 7.987 -3.312 -0.178 C36 3YO 35 3YO N37 N37 N 0 1 N N N -36.612 25.003 -17.482 6.856 -3.762 0.645 N37 3YO 36 3YO C38 C38 C 0 1 N N N -35.363 25.683 -17.073 6.163 -2.616 1.263 C38 3YO 37 3YO C39 C39 C 0 1 N N N -36.684 24.912 -18.948 7.300 -4.721 1.665 C39 3YO 38 3YO H1 H1 H 0 1 N N N -37.428 28.468 -6.432 -0.061 -0.127 -0.762 H1 3YO 39 3YO H2 H2 H 0 1 N N N -37.937 26.759 -6.215 0.641 0.406 0.784 H2 3YO 40 3YO H3 H3 H 0 1 N N N -36.666 27.173 -7.416 -0.993 -0.300 0.745 H3 3YO 41 3YO H4 H4 H 0 1 N N N -39.097 28.424 -11.284 0.045 4.958 -0.154 H4 3YO 42 3YO H5 H5 H 0 1 N N N -41.450 28.075 -10.631 -2.369 5.208 -0.544 H5 3YO 43 3YO H6 H6 H 0 1 N N N -40.078 26.206 -5.989 -2.724 -0.122 -0.610 H6 3YO 44 3YO H7 H7 H 0 1 N N N -40.215 25.777 -3.856 -6.947 0.467 1.005 H7 3YO 45 3YO H8 H8 H 0 1 N N N -40.428 24.694 -1.293 -9.124 -1.201 1.175 H8 3YO 46 3YO H9 H9 H 0 1 N N N -41.292 25.016 0.957 -10.002 -3.417 0.705 H9 3YO 47 3YO H10 H10 H 0 1 N N N -42.493 27.085 1.560 -8.592 -5.120 -0.379 H10 3YO 48 3YO H11 H11 H 0 1 N N N -42.896 28.805 -0.134 -6.279 -4.597 -0.996 H11 3YO 49 3YO H12 H12 H 0 1 N N N -37.100 27.064 -11.561 1.766 1.611 -1.594 H12 3YO 50 3YO H27 H27 H 0 1 N N N -34.224 29.750 -8.785 3.700 3.384 2.422 H27 3YO 51 3YO H13 H13 H 0 1 N N N -33.516 27.378 -12.461 4.411 1.549 -2.317 H13 3YO 52 3YO H14 H14 H 0 1 N N N -33.514 26.833 -15.090 4.393 -0.285 1.047 H14 3YO 53 3YO H15 H15 H 0 1 N N N -38.731 26.022 -15.008 7.005 -3.353 -2.102 H15 3YO 54 3YO H16 H16 H 0 1 N N N -37.989 24.393 -15.163 8.288 -2.123 -1.958 H16 3YO 55 3YO H17 H17 H 0 1 N N N -37.838 26.694 -17.197 8.594 -4.172 -0.461 H17 3YO 56 3YO H18 H18 H 0 1 N N N -38.714 25.139 -17.397 8.595 -2.612 0.395 H18 3YO 57 3YO H20 H20 H 0 1 N N N -34.512 24.997 -17.194 6.800 -2.169 2.026 H20 3YO 58 3YO H21 H21 H 0 1 N N N -35.207 26.575 -17.697 5.227 -2.950 1.712 H21 3YO 59 3YO H22 H22 H 0 1 N N N -37.616 24.405 -19.239 6.445 -5.038 2.262 H22 3YO 60 3YO H23 H23 H 0 1 N N N -36.667 25.924 -19.379 7.745 -5.589 1.178 H23 3YO 61 3YO H24 H24 H 0 1 N N N -35.823 24.339 -19.322 8.039 -4.248 2.311 H24 3YO 62 # 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 3YO C39 N37 SING N N 1 3YO N37 C38 SING N N 2 3YO N37 C36 SING N N 3 3YO C38 C32 SING N N 4 3YO C36 C35 SING N N 5 3YO C32 N33 SING Y N 6 3YO C32 C31 DOUB Y N 7 3YO C35 N33 SING N N 8 3YO N33 N34 SING Y N 9 3YO C31 C30 SING Y N 10 3YO N34 C30 DOUB Y N 11 3YO C30 N29 SING N N 12 3YO N29 C23 SING N N 13 3YO C23 C22 DOUB N N 14 3YO C23 C24 SING N N 15 3YO C22 C21 SING N N 16 3YO O25 C24 DOUB N N 17 3YO C24 N26 SING N N 18 3YO C4 C5 DOUB Y N 19 3YO C4 C3 SING Y N 20 3YO C5 C6 SING Y N 21 3YO C21 C3 SING N N 22 3YO C21 N28 DOUB N N 23 3YO N26 N28 SING N N 24 3YO C3 C2 DOUB Y N 25 3YO C6 F20 SING N N 26 3YO C6 C7 DOUB Y N 27 3YO C2 C7 SING Y N 28 3YO C2 C1 SING N N 29 3YO C7 N8 SING N N 30 3YO N8 C9 SING N N 31 3YO O10 C9 DOUB N N 32 3YO C9 C11 SING N N 33 3YO C11 C12 DOUB Y N 34 3YO C11 S19 SING Y N 35 3YO C12 C13 SING Y N 36 3YO S19 C18 SING Y N 37 3YO C13 C18 DOUB Y N 38 3YO C13 C14 SING Y N 39 3YO C18 C17 SING Y N 40 3YO C14 C15 DOUB Y N 41 3YO C17 C16 DOUB Y N 42 3YO C15 C16 SING Y N 43 3YO C1 H1 SING N N 44 3YO C1 H2 SING N N 45 3YO C1 H3 SING N N 46 3YO C4 H4 SING N N 47 3YO C5 H5 SING N N 48 3YO N8 H6 SING N N 49 3YO C12 H7 SING N N 50 3YO C14 H8 SING N N 51 3YO C15 H9 SING N N 52 3YO C16 H10 SING N N 53 3YO C17 H11 SING N N 54 3YO C22 H12 SING N N 55 3YO N26 H27 SING N N 56 3YO N29 H13 SING N N 57 3YO C31 H14 SING N N 58 3YO C35 H15 SING N N 59 3YO C35 H16 SING N N 60 3YO C36 H17 SING N N 61 3YO C36 H18 SING N N 62 3YO C38 H20 SING N N 63 3YO C38 H21 SING N N 64 3YO C39 H22 SING N N 65 3YO C39 H23 SING N N 66 3YO C39 H24 SING N N 67 # 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 3YO SMILES ACDLabs 12.01 "O=C3C(Nc1nn2c(c1)CN(C)CC2)=CC(=NN3)c4c(c(c(F)cc4)NC(=O)c6sc5ccccc5c6)C" 3YO InChI InChI 1.03 "InChI=1S/C27H24FN7O2S/c1-15-18(7-8-19(28)25(15)30-27(37)23-11-16-5-3-4-6-22(16)38-23)20-13-21(26(36)32-31-20)29-24-12-17-14-34(2)9-10-35(17)33-24/h3-8,11-13H,9-10,14H2,1-2H3,(H,30,37)(H,32,36)(H,29,31,33)" 3YO InChIKey InChI 1.03 MZSDTUIZKGUVHK-UHFFFAOYSA-N 3YO SMILES_CANONICAL CACTVS 3.385 "CN1CCn2nc(NC3=CC(=NNC3=O)c4ccc(F)c(NC(=O)c5sc6ccccc6c5)c4C)cc2C1" 3YO SMILES CACTVS 3.385 "CN1CCn2nc(NC3=CC(=NNC3=O)c4ccc(F)c(NC(=O)c5sc6ccccc6c5)c4C)cc2C1" 3YO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(ccc(c1NC(=O)c2cc3ccccc3s2)F)C4=NNC(=O)C(=C4)Nc5cc6n(n5)CCN(C6)C" 3YO SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(ccc(c1NC(=O)c2cc3ccccc3s2)F)C4=NNC(=O)C(=C4)Nc5cc6n(n5)CCN(C6)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 3YO "SYSTEMATIC NAME" ACDLabs 12.01 "N-(6-fluoro-2-methyl-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl)-1-benzothiophene-2-carboxamide" 3YO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[6-fluoranyl-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxidanylidene-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-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 3YO "Create component" 2014-12-10 RCSB 3YO "Initial release" 2015-12-02 RCSB #