data_DY4 # _chem_comp.id DY4 _chem_comp.name "N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H22 F2 N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-13 _chem_comp.pdbx_modified_date 2018-11-02 _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 496.532 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DY4 _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 6BLN _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 DY4 C4 C1 C 0 1 N N N -5.925 -45.327 -10.473 3.345 0.764 0.663 C4 DY4 1 DY4 C5 C2 C 0 1 N N N -6.149 -45.931 -9.238 2.096 0.132 0.494 C5 DY4 2 DY4 C6 C3 C 0 1 N N N -7.776 -43.839 -9.971 4.301 -1.387 1.137 C6 DY4 3 DY4 N1 N1 N 0 1 Y N N -4.424 -44.681 -14.427 8.801 -0.033 -0.444 N1 DY4 4 DY4 C7 C4 C 0 1 Y N N -5.266 -47.030 -8.758 0.904 0.942 0.141 C7 DY4 5 DY4 C8 C5 C 0 1 Y N N -4.856 -47.084 -7.423 -0.335 0.325 -0.027 C8 DY4 6 DY4 N2 N2 N 0 1 Y N N -4.944 -44.764 -13.164 8.018 0.618 0.518 N2 DY4 7 DY4 C9 C6 C 0 1 Y N N -4.000 -48.097 -6.992 -1.446 1.088 -0.357 C9 DY4 8 DY4 C10 C7 C 0 1 N N N -3.949 -49.171 -4.830 -3.790 0.999 0.054 C10 DY4 9 DY4 C11 C8 C 0 1 Y N N -3.565 -49.198 -3.387 -5.071 0.290 -0.021 C11 DY4 10 DY4 C12 C9 C 0 1 Y N N -2.845 -48.363 -2.692 -6.242 0.718 0.525 C12 DY4 11 DY4 N3 N3 N 0 1 N N N -6.658 -43.563 -12.058 5.686 0.623 1.151 N3 DY4 12 DY4 C13 C10 C 0 1 Y N N -2.703 -48.654 -1.430 -7.309 -0.137 0.312 C13 DY4 13 DY4 C14 C11 C 0 1 Y N N -3.373 -49.773 -1.107 -6.992 -1.242 -0.400 C14 DY4 14 DY4 C15 C12 C 0 1 N N N -3.423 -50.384 0.279 -7.979 -2.333 -0.769 C15 DY4 15 DY4 N4 N4 N 0 1 N N N -7.117 -45.501 -8.428 1.980 -1.168 0.646 N4 DY4 16 DY4 C1 C13 C 0 1 N N N -3.327 -45.614 -14.765 10.244 0.136 -0.636 C1 DY4 17 DY4 C16 C14 C 0 1 N N N -2.295 -49.823 1.138 -9.219 -2.196 0.118 C16 DY4 18 DY4 C17 C15 C 0 1 N N N -2.274 -48.300 1.024 -9.704 -0.744 0.075 C17 DY4 19 DY4 C18 C16 C 0 1 N N N -1.919 -47.849 -0.386 -8.713 0.141 0.833 C18 DY4 20 DY4 C19 C17 C 0 1 Y N N -3.556 -48.999 -7.910 -1.321 2.464 -0.518 C19 DY4 21 DY4 C2 C18 C 0 1 Y N N -5.889 -43.823 -13.164 6.778 0.210 0.380 C2 DY4 22 DY4 C20 C19 C 0 1 Y N N -3.910 -48.959 -9.232 -0.089 3.074 -0.351 C20 DY4 23 DY4 C21 C20 C 0 1 Y N N -4.764 -47.953 -9.661 1.019 2.322 -0.017 C21 DY4 24 DY4 C22 C21 C 0 1 Y N N -5.979 -43.127 -14.361 6.739 -0.714 -0.677 C22 DY4 25 DY4 C23 C22 C 0 1 Y N N -4.988 -43.706 -15.116 7.996 -0.846 -1.159 C23 DY4 26 DY4 C24 C23 C 0 1 N N N -4.711 -43.176 -16.506 8.420 -1.736 -2.299 C24 DY4 27 DY4 C3 C24 C 0 1 N N N -6.742 -44.276 -10.896 4.442 0.016 0.981 C3 DY4 28 DY4 F1 F1 F 0 1 N N N -5.295 -46.209 -6.526 -0.453 -1.012 0.130 F1 DY4 29 DY4 F2 F2 F 0 1 N N N -2.704 -49.960 -7.480 -2.403 3.206 -0.839 F2 DY4 30 DY4 N5 N5 N 0 1 N N N -7.960 -44.454 -8.816 3.089 -1.954 0.978 N5 DY4 31 DY4 N6 N6 N 0 1 N N N -3.621 -48.145 -5.624 -2.694 0.473 -0.528 N6 DY4 32 DY4 O1 O1 O 0 1 N N N -8.552 -42.896 -10.298 5.268 -2.074 1.426 O1 DY4 33 DY4 O2 O2 O 0 1 N N N -4.603 -50.098 -5.320 -3.716 2.062 0.642 O2 DY4 34 DY4 S1 S1 S 0 1 Y N N -4.159 -50.450 -2.427 -5.341 -1.242 -0.835 S1 DY4 35 DY4 H4 H1 H 0 1 N N N -5.119 -45.672 -11.104 3.435 1.832 0.536 H4 DY4 36 DY4 H1 H2 H 0 1 N N N -2.395 -47.486 -3.134 -6.331 1.643 1.075 H1 DY4 37 DY4 H2 H3 H 0 1 N N N -7.231 -42.745 -12.109 5.794 1.333 1.804 H2 DY4 38 DY4 H151 H4 H 0 0 N N N -4.390 -50.147 0.747 -8.265 -2.229 -1.816 H151 DY4 39 DY4 H152 H5 H 0 0 N N N -3.312 -51.476 0.200 -7.521 -3.309 -0.609 H152 DY4 40 DY4 H12 H6 H 0 1 N N N -3.105 -46.250 -13.895 10.779 -0.588 -0.021 H12 DY4 41 DY4 H13 H7 H 0 1 N N N -3.631 -46.246 -15.613 10.492 -0.025 -1.685 H13 DY4 42 DY4 H11 H8 H 0 1 N N N -2.429 -45.040 -15.039 10.534 1.145 -0.345 H11 DY4 43 DY4 H161 H9 H 0 0 N N N -2.457 -50.109 2.188 -10.006 -2.855 -0.250 H161 DY4 44 DY4 H162 H10 H 0 0 N N N -1.334 -50.230 0.791 -8.966 -2.468 1.143 H162 DY4 45 DY4 H171 H11 H 0 0 N N N -1.527 -47.900 1.726 -9.769 -0.412 -0.961 H171 DY4 46 DY4 H172 H12 H 0 0 N N N -3.269 -47.909 1.284 -10.686 -0.674 0.542 H172 DY4 47 DY4 H181 H13 H 0 0 N N N -0.842 -47.997 -0.551 -8.760 -0.088 1.897 H181 DY4 48 DY4 H182 H14 H 0 0 N N N -2.163 -46.782 -0.495 -8.962 1.190 0.671 H182 DY4 49 DY4 H20 H15 H 0 1 N N N -3.532 -49.695 -9.926 0.003 4.143 -0.477 H20 DY4 50 DY4 H21 H16 H 0 1 N N N -5.039 -47.889 -10.704 1.977 2.803 0.113 H21 DY4 51 DY4 H22 H17 H 0 1 N N N -6.657 -42.331 -14.631 5.862 -1.231 -1.038 H22 DY4 52 DY4 H241 H18 H 0 0 N N N -5.331 -43.718 -17.236 8.704 -2.714 -1.910 H241 DY4 53 DY4 H242 H19 H 0 0 N N N -4.953 -42.104 -16.544 7.592 -1.849 -2.998 H242 DY4 54 DY4 H243 H20 H 0 0 N N N -3.648 -43.321 -16.749 9.270 -1.288 -2.812 H243 DY4 55 DY4 H3 H21 H 0 1 N N N -8.707 -44.169 -8.215 2.987 -2.913 1.084 H3 DY4 56 DY4 H5 H22 H 0 1 N N N -3.092 -47.387 -5.242 -2.769 -0.331 -1.065 H5 DY4 57 # 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 DY4 C24 C23 SING N N 1 DY4 C23 N1 SING Y N 2 DY4 C23 C22 DOUB Y N 3 DY4 C1 N1 SING N N 4 DY4 N1 N2 SING Y N 5 DY4 C22 C2 SING Y N 6 DY4 N2 C2 DOUB Y N 7 DY4 C2 N3 SING N N 8 DY4 N3 C3 SING N N 9 DY4 C3 C4 DOUB N N 10 DY4 C3 C6 SING N N 11 DY4 C4 C5 SING N N 12 DY4 O1 C6 DOUB N N 13 DY4 C6 N5 SING N N 14 DY4 C21 C20 DOUB Y N 15 DY4 C21 C7 SING Y N 16 DY4 C5 C7 SING N N 17 DY4 C5 N4 DOUB N N 18 DY4 C20 C19 SING Y N 19 DY4 N5 N4 SING N N 20 DY4 C7 C8 DOUB Y N 21 DY4 C19 F2 SING N N 22 DY4 C19 C9 DOUB Y N 23 DY4 C8 C9 SING Y N 24 DY4 C8 F1 SING N N 25 DY4 C9 N6 SING N N 26 DY4 N6 C10 SING N N 27 DY4 O2 C10 DOUB N N 28 DY4 C10 C11 SING N N 29 DY4 C11 C12 DOUB Y N 30 DY4 C11 S1 SING Y N 31 DY4 C12 C13 SING Y N 32 DY4 S1 C14 SING Y N 33 DY4 C13 C14 DOUB Y N 34 DY4 C13 C18 SING N N 35 DY4 C14 C15 SING N N 36 DY4 C18 C17 SING N N 37 DY4 C15 C16 SING N N 38 DY4 C17 C16 SING N N 39 DY4 C4 H4 SING N N 40 DY4 C12 H1 SING N N 41 DY4 N3 H2 SING N N 42 DY4 C15 H151 SING N N 43 DY4 C15 H152 SING N N 44 DY4 C1 H12 SING N N 45 DY4 C1 H13 SING N N 46 DY4 C1 H11 SING N N 47 DY4 C16 H161 SING N N 48 DY4 C16 H162 SING N N 49 DY4 C17 H171 SING N N 50 DY4 C17 H172 SING N N 51 DY4 C18 H181 SING N N 52 DY4 C18 H182 SING N N 53 DY4 C20 H20 SING N N 54 DY4 C21 H21 SING N N 55 DY4 C22 H22 SING N N 56 DY4 C24 H241 SING N N 57 DY4 C24 H242 SING N N 58 DY4 C24 H243 SING N N 59 DY4 N5 H3 SING N N 60 DY4 N6 H5 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 DY4 SMILES ACDLabs 12.01 "C=4C(c3c(c(NC(c2cc1c(CCCC1)s2)=O)c(F)cc3)F)=NNC(C=4Nc5nn(C)c(c5)C)=O" DY4 InChI InChI 1.03 "InChI=1S/C24H22F2N6O2S/c1-12-9-20(31-32(12)2)27-17-11-16(29-30-23(17)33)14-7-8-15(25)22(21(14)26)28-24(34)19-10-13-5-3-4-6-18(13)35-19/h7-11H,3-6H2,1-2H3,(H,28,34)(H,30,33)(H,27,29,31)" DY4 InChIKey InChI 1.03 ABEMEXKJBCGDPX-UHFFFAOYSA-N DY4 SMILES_CANONICAL CACTVS 3.385 "Cn1nc(NC2=CC(=NNC2=O)c3ccc(F)c(NC(=O)c4sc5CCCCc5c4)c3F)cc1C" DY4 SMILES CACTVS 3.385 "Cn1nc(NC2=CC(=NNC2=O)c3ccc(F)c(NC(=O)c4sc5CCCCc5c4)c3F)cc1C" DY4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nn1C)NC2=CC(=NNC2=O)c3ccc(c(c3F)NC(=O)c4cc5c(s4)CCCC5)F" DY4 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nn1C)NC2=CC(=NNC2=O)c3ccc(c(c3F)NC(=O)c4cc5c(s4)CCCC5)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 DY4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide" DY4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxidanylidene-1~{H}-pyridazin-3-yl]-2,6-bis(fluoranyl)phenyl]-4,5,6,7-tetrahydro-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 DY4 "Create component" 2017-11-13 RCSB DY4 "Initial release" 2018-11-07 RCSB #