data_9EU # _chem_comp.id 9EU _chem_comp.name "4-ethynyl-3-{3-fluoro-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]benzene-1-carbonyl}-N,N-dimethyl-1H-indole-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H22 F N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-29 _chem_comp.pdbx_modified_date 2018-06-15 _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 479.505 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9EU _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 5ZKQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 9EU CAB C1 C 0 1 N N N 44.614 -10.993 230.633 3.266 0.564 -3.368 CAB 9EU 1 9EU CAX C2 C 0 1 Y N N 44.525 -9.488 230.908 4.197 0.459 -2.187 CAX 9EU 2 9EU NAU N1 N 0 1 Y N N 44.791 -8.941 232.088 5.097 1.342 -1.866 NAU 9EU 3 9EU CBD C3 C 0 1 Y N N 44.635 -7.625 231.960 5.756 0.936 -0.752 CBD 9EU 4 9EU CAP C4 C 0 1 Y N N 44.783 -6.642 232.855 6.789 1.466 0.020 CAP 9EU 5 9EU NAT N2 N 0 1 Y N N 44.550 -5.310 232.466 7.226 0.817 1.079 NAT 9EU 6 9EU CAJ C5 C 0 1 Y N N 44.139 -5.028 231.154 6.721 -0.346 1.455 CAJ 9EU 7 9EU CAO C6 C 0 1 Y N N 44.000 -6.105 230.282 5.698 -0.943 0.750 CAO 9EU 8 9EU CBE C7 C 0 1 Y N N 44.251 -7.365 230.690 5.197 -0.301 -0.376 CBE 9EU 9 9EU NBJ N3 N 0 1 Y N N 44.238 -8.531 230.019 4.213 -0.572 -1.298 NBJ 9EU 10 9EU CAS C8 C 0 1 N N N 43.834 -8.743 228.580 3.345 -1.752 -1.320 CAS 9EU 11 9EU CBB C9 C 0 1 Y N N 44.723 -8.228 227.630 2.101 -1.475 -0.516 CBB 9EU 12 9EU CAY C10 C 0 1 Y N N 44.204 -7.525 226.538 2.138 -1.562 0.866 CAY 9EU 13 9EU FAG F1 F 0 1 N N N 42.912 -7.313 226.462 3.287 -1.901 1.490 FAG 9EU 14 9EU CAQ C11 C 0 1 Y N N 45.047 -7.042 225.531 1.001 -1.303 1.607 CAQ 9EU 15 9EU CAM C12 C 0 1 Y N N 46.094 -8.490 227.697 0.927 -1.128 -1.162 CAM 9EU 16 9EU CAL C13 C 0 1 Y N N 46.938 -8.008 226.691 -0.216 -0.873 -0.434 CAL 9EU 17 9EU CAZ C14 C 0 1 Y N N 46.429 -7.292 225.592 -0.185 -0.954 0.960 CAZ 9EU 18 9EU CAV C15 C 0 1 N N N 47.334 -6.819 224.609 -1.406 -0.676 1.747 CAV 9EU 19 9EU OAE O1 O 0 1 N N N 48.441 -6.376 224.951 -1.407 -0.849 2.951 OAE 9EU 20 9EU CBC C16 C 0 1 Y N N 47.073 -7.070 223.295 -2.619 -0.190 1.074 CBC 9EU 21 9EU CAR C17 C 0 1 Y N N 46.849 -8.304 222.863 -3.741 -0.914 0.793 CAR 9EU 22 9EU CBG C18 C 0 1 Y N N 47.327 -6.287 222.214 -2.863 1.175 0.576 CBG 9EU 23 9EU CBA C19 C 0 1 Y N N 47.670 -4.980 222.039 -2.108 2.359 0.570 CBA 9EU 24 9EU CAH C20 C 0 1 N N N 47.896 -4.088 223.105 -0.795 2.381 1.141 CAH 9EU 25 9EU CAA C21 C 0 1 N N N 48.081 -3.379 223.939 0.281 2.400 1.609 CAA 9EU 26 9EU CAK C22 C 0 1 Y N N 47.796 -4.438 220.757 -2.648 3.511 0.003 CAK 9EU 27 9EU CAI C23 C 0 1 Y N N 47.562 -5.246 219.650 -3.917 3.484 -0.548 CAI 9EU 28 9EU CAN C24 C 0 1 Y N N 47.210 -6.573 219.880 -4.664 2.324 -0.544 CAN 9EU 29 9EU CBF C25 C 0 1 Y N N 47.090 -7.066 221.126 -4.147 1.160 0.015 CBF 9EU 30 9EU NBI N4 N 0 1 Y N N 46.720 -8.282 221.541 -4.651 -0.122 0.164 NBI 9EU 31 9EU CAW C26 C 0 1 N N N 46.592 -9.415 220.807 -5.868 -0.526 -0.252 CAW 9EU 32 9EU OAF O2 O 0 1 N N N 47.480 -9.689 219.992 -6.861 0.080 0.099 OAF 9EU 33 9EU NBH N5 N 0 1 N N N 45.601 -10.320 221.078 -5.983 -1.600 -1.057 NBH 9EU 34 9EU CAC C27 C 0 1 N N N 44.553 -10.025 222.061 -7.309 -2.105 -1.419 CAC 9EU 35 9EU CAD C28 C 0 1 N N N 45.577 -11.593 220.337 -4.781 -2.264 -1.569 CAD 9EU 36 9EU H1 H1 H 0 1 N N N 44.925 -11.516 231.550 3.730 0.101 -4.239 H1 9EU 37 9EU H2 H2 H 0 1 N N N 43.630 -11.366 230.314 2.330 0.054 -3.140 H2 9EU 38 9EU H3 H3 H 0 1 N N N 45.352 -11.177 229.838 3.066 1.615 -3.580 H3 9EU 39 9EU H4 H4 H 0 1 N N N 45.079 -6.869 233.869 7.232 2.413 -0.251 H4 9EU 40 9EU H5 H5 H 0 1 N N N 43.939 -4.016 230.833 7.117 -0.836 2.332 H5 9EU 41 9EU H6 H6 H 0 1 N N N 43.686 -5.928 229.264 5.294 -1.893 1.067 H6 9EU 42 9EU H7 H7 H 0 1 N N N 42.856 -8.263 228.427 3.070 -1.981 -2.349 H7 9EU 43 9EU H8 H8 H 0 1 N N N 43.742 -9.826 228.408 3.875 -2.601 -0.887 H8 9EU 44 9EU H9 H9 H 0 1 N N N 44.636 -6.477 224.707 1.030 -1.372 2.685 H9 9EU 45 9EU H10 H10 H 0 1 N N N 46.499 -9.061 228.520 0.906 -1.057 -2.240 H10 9EU 46 9EU H11 H11 H 0 1 N N N 48.001 -8.189 226.759 -1.131 -0.603 -0.940 H11 9EU 47 9EU H12 H12 H 0 1 N N N 46.782 -9.184 223.485 -3.884 -1.958 1.033 H12 9EU 48 9EU H13 H13 H 0 1 N N N 48.258 -2.702 224.735 1.244 2.417 2.028 H13 9EU 49 9EU H14 H14 H 0 1 N N N 48.072 -3.402 220.628 -2.075 4.426 -0.006 H14 9EU 50 9EU H15 H15 H 0 1 N N N 47.650 -4.857 218.646 -4.328 4.382 -0.985 H15 9EU 51 9EU H16 H16 H 0 1 N N N 47.029 -7.223 219.037 -5.653 2.319 -0.978 H16 9EU 52 9EU H17 H17 H 0 1 N N N 44.737 -9.037 222.509 -7.648 -1.614 -2.331 H17 9EU 53 9EU H18 H18 H 0 1 N N N 43.572 -10.025 221.562 -7.256 -3.181 -1.585 H18 9EU 54 9EU H19 H19 H 0 1 N N N 44.563 -10.792 222.849 -8.011 -1.897 -0.612 H19 9EU 55 9EU H20 H20 H 0 1 N N N 44.723 -12.198 220.675 -4.230 -2.708 -0.741 H20 9EU 56 9EU H21 H21 H 0 1 N N N 45.479 -11.389 219.261 -5.069 -3.044 -2.274 H21 9EU 57 9EU H22 H22 H 0 1 N N N 46.512 -12.142 220.522 -4.150 -1.533 -2.075 H22 9EU 58 # 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 9EU CAI CAN DOUB Y N 1 9EU CAI CAK SING Y N 2 9EU CAN CBF SING Y N 3 9EU OAF CAW DOUB N N 4 9EU CAD NBH SING N N 5 9EU CAK CBA DOUB Y N 6 9EU CAW NBH SING N N 7 9EU CAW NBI SING N N 8 9EU NBH CAC SING N N 9 9EU CBF NBI SING Y N 10 9EU CBF CBG DOUB Y N 11 9EU NBI CAR SING Y N 12 9EU CBA CBG SING Y N 13 9EU CBA CAH SING N N 14 9EU CBG CBC SING Y N 15 9EU CAR CBC DOUB Y N 16 9EU CAH CAA TRIP N N 17 9EU CBC CAV SING N N 18 9EU CAV OAE DOUB N N 19 9EU CAV CAZ SING N N 20 9EU CAQ CAZ DOUB Y N 21 9EU CAQ CAY SING Y N 22 9EU CAZ CAL SING Y N 23 9EU FAG CAY SING N N 24 9EU CAY CBB DOUB Y N 25 9EU CAL CAM DOUB Y N 26 9EU CBB CAM SING Y N 27 9EU CBB CAS SING N N 28 9EU CAS NBJ SING N N 29 9EU NBJ CBE SING Y N 30 9EU NBJ CAX SING Y N 31 9EU CAO CBE DOUB Y N 32 9EU CAO CAJ SING Y N 33 9EU CAB CAX SING N N 34 9EU CBE CBD SING Y N 35 9EU CAX NAU DOUB Y N 36 9EU CAJ NAT DOUB Y N 37 9EU CBD NAU SING Y N 38 9EU CBD CAP DOUB Y N 39 9EU NAT CAP SING Y N 40 9EU CAB H1 SING N N 41 9EU CAB H2 SING N N 42 9EU CAB H3 SING N N 43 9EU CAP H4 SING N N 44 9EU CAJ H5 SING N N 45 9EU CAO H6 SING N N 46 9EU CAS H7 SING N N 47 9EU CAS H8 SING N N 48 9EU CAQ H9 SING N N 49 9EU CAM H10 SING N N 50 9EU CAL H11 SING N N 51 9EU CAR H12 SING N N 52 9EU CAA H13 SING N N 53 9EU CAK H14 SING N N 54 9EU CAI H15 SING N N 55 9EU CAN H16 SING N N 56 9EU CAC H17 SING N N 57 9EU CAC H18 SING N N 58 9EU CAC H19 SING N N 59 9EU CAD H20 SING N N 60 9EU CAD H21 SING N N 61 9EU CAD H22 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 9EU SMILES ACDLabs 12.01 "Cc2nc1cnccc1n2Cc3ccc(cc3F)C(=O)c4cn(c5c4c(C#C)ccc5)C(N(C)C)=O" 9EU InChI InChI 1.03 "InChI=1S/C28H22FN5O2/c1-5-18-7-6-8-25-26(18)21(16-34(25)28(36)32(3)4)27(35)19-9-10-20(22(29)13-19)15-33-17(2)31-23-14-30-12-11-24(23)33/h1,6-14,16H,15H2,2-4H3" 9EU InChIKey InChI 1.03 GDLNHSUSOZEAOR-UHFFFAOYSA-N 9EU SMILES_CANONICAL CACTVS 3.385 "CN(C)C(=O)n1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc34)c(F)c2)c5c(cccc15)C#C" 9EU SMILES CACTVS 3.385 "CN(C)C(=O)n1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc34)c(F)c2)c5c(cccc15)C#C" 9EU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nc2cnccc2n1Cc3ccc(cc3F)C(=O)c4cn(c5c4c(ccc5)C#C)C(=O)N(C)C" 9EU SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nc2cnccc2n1Cc3ccc(cc3F)C(=O)c4cn(c5c4c(ccc5)C#C)C(=O)N(C)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 9EU "SYSTEMATIC NAME" ACDLabs 12.01 "4-ethynyl-3-{3-fluoro-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]benzene-1-carbonyl}-N,N-dimethyl-1H-indole-1-carboxamide" 9EU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-ethynyl-3-[3-fluoranyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]carbonyl-~{N},~{N}-dimethyl-indole-1-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 9EU "Create component" 2018-03-29 PDBJ 9EU "Initial release" 2018-06-20 RCSB #