data_19F # _chem_comp.id 19F _chem_comp.name "2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H32 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms BAY60-7550 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 476.567 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 19F _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 4HTX _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 19F CAB CAB C 0 1 N N N -12.963 27.415 22.141 5.662 0.980 -0.718 CAB 19F 1 19F OAW OAW O 0 1 N N N -12.861 28.362 23.220 5.203 -0.373 -0.741 OAW 19F 2 19F CBC CBC C 0 1 Y N N -12.860 27.780 24.460 4.199 -0.698 0.116 CBC 19F 3 19F CAN CAN C 0 1 Y N N -12.951 26.398 24.670 3.669 0.263 0.961 CAN 19F 4 19F CBB CBB C 0 1 Y N N -12.762 28.651 25.547 3.699 -1.997 0.144 CBB 19F 5 19F OAV OAV O 0 1 N N N -12.669 29.997 25.255 4.213 -2.943 -0.688 OAV 19F 6 19F CAA CAA C 0 1 N N N -12.575 30.768 26.465 3.650 -4.254 -0.605 CAA 19F 7 19F CAM CAM C 0 1 Y N N -12.756 28.146 26.850 2.677 -2.324 1.019 CAM 19F 8 19F CAL CAL C 0 1 Y N N -12.842 26.762 27.073 2.155 -1.361 1.864 CAL 19F 9 19F CAY CAY C 0 1 Y N N -12.951 25.889 25.977 2.648 -0.070 1.833 CAY 19F 10 19F CAR CAR C 0 1 N N N -13.073 24.523 26.204 2.072 0.977 2.752 CAR 19F 11 19F CBA CBA C 0 1 N N N -14.418 24.017 26.073 0.922 1.668 2.066 CBA 19F 12 19F NAU NAU N 0 1 N N N -15.305 23.874 27.162 0.257 2.662 2.740 NAU 19F 13 19F CBE CBE C 0 1 N N N -16.579 23.344 27.016 -0.781 3.308 2.161 CBE 19F 14 19F OAE OAE O 0 1 N N N -17.333 23.255 27.993 -1.376 4.191 2.751 OAE 19F 15 19F NAT NAT N 0 1 N N N -14.885 23.595 24.896 0.606 1.304 0.868 NAT 19F 16 19F NBI NBI N 0 1 Y N N -16.058 23.117 24.810 -0.451 1.908 0.181 NBI 19F 17 19F CBF CBF C 0 1 Y N N -16.947 22.956 25.794 -1.167 2.915 0.806 CBF 19F 18 19F CAZ CAZ C 0 1 Y N N -18.046 22.423 25.252 -2.129 3.321 -0.084 CAZ 19F 19 19F CAC CAC C 0 1 N N N -19.357 22.038 25.948 -3.157 4.400 0.142 CAC 19F 20 19F NAS NAS N 0 1 Y N N -17.877 22.229 23.948 -1.986 2.585 -1.187 NAS 19F 21 19F CBD CBD C 0 1 Y N N -16.653 22.674 23.688 -0.990 1.744 -1.034 CBD 19F 22 19F CBH CBH C 0 1 N N R -15.967 22.625 22.300 -0.526 0.748 -2.065 CBH 19F 23 19F CBG CBG C 0 1 N N R -14.607 21.888 22.342 -0.094 1.489 -3.332 CBG 19F 24 19F CAD CAD C 0 1 N N N -14.775 20.454 22.831 0.504 0.492 -4.328 CAD 19F 25 19F OAF OAF O 0 1 N N N -14.069 21.858 21.019 -1.228 2.128 -3.921 OAF 19F 26 19F CAQ CAQ C 0 1 N N N -15.795 23.995 21.591 -1.670 -0.211 -2.401 CAQ 19F 27 19F CAO CAO C 0 1 N N N -17.133 24.652 21.179 -2.010 -1.051 -1.168 CAO 19F 28 19F CAP CAP C 0 1 N N N -16.819 25.963 20.401 -3.225 -1.931 -1.469 CAP 19F 29 19F CAX CAX C 0 1 Y N N -18.000 26.539 19.874 -3.559 -2.758 -0.255 CAX 19F 30 19F CAJ CAJ C 0 1 Y N N -18.245 26.468 18.509 -2.983 -4.003 -0.087 CAJ 19F 31 19F CAH CAH C 0 1 Y N N -19.404 27.003 17.923 -3.289 -4.763 1.026 CAH 19F 32 19F CAG CAG C 0 1 Y N N -20.325 27.638 18.749 -4.172 -4.277 1.972 CAG 19F 33 19F CAI CAI C 0 1 Y N N -20.079 27.725 20.115 -4.748 -3.032 1.805 CAI 19F 34 19F CAK CAK C 0 1 Y N N -18.913 27.188 20.678 -4.438 -2.270 0.694 CAK 19F 35 19F H1 H1 H 0 1 N N N -12.958 27.951 21.180 6.462 1.105 -1.448 H1 19F 36 19F H2 H2 H 0 1 N N N -12.109 26.723 22.179 4.837 1.649 -0.965 H2 19F 37 19F H3 H3 H 0 1 N N N -13.900 26.847 22.239 6.038 1.220 0.276 H3 19F 38 19F H4 H4 H 0 1 N N N -13.021 25.726 23.827 4.052 1.272 0.939 H4 19F 39 19F H5 H5 H 0 1 N N N -12.502 31.837 26.215 4.149 -4.909 -1.319 H5 19F 40 19F H6 H6 H 0 1 N N N -13.471 30.596 27.080 3.787 -4.645 0.403 H6 19F 41 19F H7 H7 H 0 1 N N N -11.680 30.461 27.027 2.586 -4.208 -0.836 H7 19F 42 19F H8 H8 H 0 1 N N N -12.685 28.823 27.689 2.286 -3.331 1.042 H8 19F 43 19F H9 H9 H 0 1 N N N -12.824 26.371 28.080 1.358 -1.617 2.546 H9 19F 44 19F H10 H10 H 0 1 N N N -12.434 23.995 25.480 1.718 0.502 3.667 H10 19F 45 19F H11 H11 H 0 1 N N N -12.723 24.311 27.225 2.842 1.708 2.996 H11 19F 46 19F H12 H12 H 0 1 N N N -15.005 24.165 28.070 0.533 2.902 3.638 H12 19F 47 19F H13 H13 H 0 1 N N N -20.053 21.612 25.210 -2.755 5.358 -0.186 H13 19F 48 19F H14 H14 H 0 1 N N N -19.151 21.293 26.731 -4.057 4.168 -0.427 H14 19F 49 19F H15 H15 H 0 1 N N N -19.807 22.933 26.402 -3.401 4.452 1.203 H15 19F 50 19F H16 H16 H 0 1 N N N -16.623 22.024 21.653 0.318 0.182 -1.670 H16 19F 51 19F H17 H17 H 0 1 N N N -13.930 22.426 23.022 0.655 2.240 -3.076 H17 19F 52 19F H18 H18 H 0 1 N N N -15.189 20.460 23.850 0.907 1.032 -5.185 H18 19F 53 19F H19 H19 H 0 1 N N N -15.461 19.916 22.160 1.302 -0.070 -3.844 H19 19F 54 19F H20 H20 H 0 1 N N N -13.797 19.951 22.836 -0.273 -0.195 -4.664 H20 19F 55 19F H21 H21 H 0 1 N N N -13.232 21.408 21.027 -1.028 2.618 -4.730 H21 19F 56 19F H22 H22 H 0 1 N N N -15.189 23.844 20.686 -2.547 0.362 -2.703 H22 19F 57 19F H23 H23 H 0 1 N N N -15.269 24.677 22.275 -1.367 -0.868 -3.216 H23 19F 58 19F H24 H24 H 0 1 N N N -17.724 24.886 22.077 -1.158 -1.682 -0.913 H24 19F 59 19F H25 H25 H 0 1 N N N -17.701 23.965 20.535 -2.237 -0.392 -0.330 H25 19F 60 19F H26 H26 H 0 1 N N N -16.131 25.734 19.574 -4.076 -1.299 -1.724 H26 19F 61 19F H27 H27 H 0 1 N N N -16.343 26.681 21.085 -2.997 -2.590 -2.307 H27 19F 62 19F H28 H28 H 0 1 N N N -17.518 25.984 17.875 -2.293 -4.383 -0.827 H28 19F 63 19F H29 H29 H 0 1 N N N -19.575 26.923 16.860 -2.840 -5.736 1.157 H29 19F 64 19F H30 H30 H 0 1 N N N -21.227 28.061 18.332 -4.413 -4.871 2.842 H30 19F 65 19F H31 H31 H 0 1 N N N -20.799 28.215 20.753 -5.438 -2.652 2.544 H31 19F 66 19F H32 H32 H 0 1 N N N -18.730 27.282 21.738 -4.885 -1.295 0.565 H32 19F 67 # # 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 19F CAH CAJ DOUB Y N 1 19F CAH CAG SING Y N 2 19F CAJ CAX SING Y N 3 19F CAG CAI DOUB Y N 4 19F CAX CAP SING N N 5 19F CAX CAK DOUB Y N 6 19F CAI CAK SING Y N 7 19F CAP CAO SING N N 8 19F OAF CBG SING N N 9 19F CAO CAQ SING N N 10 19F CAQ CBH SING N N 11 19F CAB OAW SING N N 12 19F CBH CBG SING N N 13 19F CBH CBD SING N N 14 19F CBG CAD SING N N 15 19F OAW CBC SING N N 16 19F CBD NAS DOUB Y N 17 19F CBD NBI SING Y N 18 19F NAS CAZ SING Y N 19 19F CBC CAN DOUB Y N 20 19F CBC CBB SING Y N 21 19F CAN CAY SING Y N 22 19F NBI NAT SING N N 23 19F NBI CBF SING Y N 24 19F NAT CBA DOUB N N 25 19F CAZ CBF DOUB Y N 26 19F CAZ CAC SING N N 27 19F OAV CBB SING N N 28 19F OAV CAA SING N N 29 19F CBB CAM DOUB Y N 30 19F CBF CBE SING N N 31 19F CAY CAR SING N N 32 19F CAY CAL DOUB Y N 33 19F CBA CAR SING N N 34 19F CBA NAU SING N N 35 19F CAM CAL SING Y N 36 19F CBE NAU SING N N 37 19F CBE OAE DOUB N N 38 19F CAB H1 SING N N 39 19F CAB H2 SING N N 40 19F CAB H3 SING N N 41 19F CAN H4 SING N N 42 19F CAA H5 SING N N 43 19F CAA H6 SING N N 44 19F CAA H7 SING N N 45 19F CAM H8 SING N N 46 19F CAL H9 SING N N 47 19F CAR H10 SING N N 48 19F CAR H11 SING N N 49 19F NAU H12 SING N N 50 19F CAC H13 SING N N 51 19F CAC H14 SING N N 52 19F CAC H15 SING N N 53 19F CBH H16 SING N N 54 19F CBG H17 SING N N 55 19F CAD H18 SING N N 56 19F CAD H19 SING N N 57 19F CAD H20 SING N N 58 19F OAF H21 SING N N 59 19F CAQ H22 SING N N 60 19F CAQ H23 SING N N 61 19F CAO H24 SING N N 62 19F CAO H25 SING N N 63 19F CAP H26 SING N N 64 19F CAP H27 SING N N 65 19F CAJ H28 SING N N 66 19F CAH H29 SING N N 67 19F CAG H30 SING N N 68 19F CAI H31 SING N N 69 19F CAK H32 SING N N 70 # # 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 19F SMILES ACDLabs 12.01 "O=C1c3c(nc(n3N=C(N1)Cc2ccc(OC)c(OC)c2)C(CCCc4ccccc4)C(O)C)C" 19F InChI InChI 1.03 "InChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m1/s1" 19F InChIKey InChI 1.03 MYTWFJKBZGMYCS-NQIIRXRSSA-N 19F SMILES_CANONICAL CACTVS 3.370 "COc1ccc(CC2=Nn3c(nc(C)c3C(=O)N2)[C@@H](CCCc4ccccc4)[C@@H](C)O)cc1OC" 19F SMILES CACTVS 3.370 "COc1ccc(CC2=Nn3c(nc(C)c3C(=O)N2)[CH](CCCc4ccccc4)[CH](C)O)cc1OC" 19F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c2n(c(n1)[C@@H](CCCc3ccccc3)[C@@H](C)O)N=C(NC2=O)Cc4ccc(c(c4)OC)OC" 19F SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c2n(c(n1)C(CCCc3ccccc3)C(C)O)N=C(NC2=O)Cc4ccc(c(c4)OC)OC" # # 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 19F "SYSTEMATIC NAME" ACDLabs 12.01 "2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one" 19F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-7-[(2R,3R)-2-oxidanyl-6-phenyl-hexan-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 19F "Create component" 2012-11-08 RCSB 19F "Initial release" 2013-08-28 RCSB 19F "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 19F _pdbx_chem_comp_synonyms.name BAY60-7550 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##