data_5Y5 # _chem_comp.id 5Y5 _chem_comp.name "2-[1,1-bis(fluoranyl)ethyl]-~{N}-[(2~{S})-7-bromanyl-1,2,3,4-tetrahydronaphthalen-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 Br F2 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-04 _chem_comp.pdbx_modified_date 2016-05-13 _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 422.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5Y5 _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 5FI8 _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 5Y5 C2 C1 C 0 1 N N S -38.107 103.800 -14.574 0.294 -0.985 0.973 C2 5Y5 1 5Y5 C3 C2 C 0 1 N N N -37.255 102.857 -13.734 1.202 -0.493 -0.151 C3 5Y5 2 5Y5 C4 C3 C 0 1 Y N N -36.123 103.587 -13.061 2.649 -0.732 0.194 C4 5Y5 3 5Y5 C5 C4 C 0 1 Y N N -36.114 105.068 -12.946 3.041 -1.616 1.174 C5 5Y5 4 5Y5 C6 C5 C 0 1 N N N -37.239 105.907 -13.511 2.055 -2.405 1.995 C6 5Y5 5 5Y5 C7 C6 C 0 1 Y N N -40.051 103.343 -16.058 -1.833 0.214 0.660 C7 5Y5 6 5Y5 C8 C7 C 0 1 Y N N -39.679 104.254 -17.051 -1.262 1.350 1.203 C8 5Y5 7 5Y5 C10 C8 C 0 1 N N N -40.088 105.390 -19.256 -1.427 3.753 1.906 C10 5Y5 8 5Y5 C17 C9 C 0 1 Y N N -34.013 103.523 -11.904 4.951 -0.201 -0.252 C17 5Y5 9 5Y5 C16 C10 C 0 1 Y N N -33.999 104.910 -11.799 5.345 -1.094 0.729 C16 5Y5 10 5Y5 C15 C11 C 0 1 Y N N -35.038 105.679 -12.317 4.393 -1.797 1.437 C15 5Y5 11 5Y5 C14 C12 C 0 1 N N N -45.159 101.036 -15.454 -7.521 0.306 -1.130 C14 5Y5 12 5Y5 C13 C13 C 0 1 N N N -43.797 100.377 -15.578 -6.384 -0.717 -1.085 C13 5Y5 13 5Y5 C12 C14 C 0 1 Y N N -42.814 101.398 -16.058 -5.156 -0.077 -0.493 C12 5Y5 14 5Y5 C11 C15 C 0 1 Y N N -41.920 102.845 -17.329 -3.853 1.420 0.391 C11 5Y5 15 5Y5 C1 C16 C 0 1 N N N -38.464 105.045 -13.780 0.687 -2.427 1.317 C1 5Y5 16 5Y5 BR1 BR1 BR 0 0 N N N -32.564 102.539 -11.187 6.248 0.771 -1.226 BR1 5Y5 17 5Y5 C18 C17 C 0 1 Y N N -35.065 102.861 -12.530 3.609 -0.023 -0.517 C18 5Y5 18 5Y5 N1 N1 N 0 1 N N N -39.338 103.121 -14.925 -1.103 -0.946 0.532 N1 5Y5 19 5Y5 C9 C18 C 0 1 Y N N -40.481 104.419 -18.181 -2.032 2.504 1.317 C9 5Y5 20 5Y5 N2 N2 N 0 1 Y N N -41.182 102.664 -16.243 -3.137 0.264 0.259 N2 5Y5 21 5Y5 N5 N3 N 0 1 Y N N -41.614 103.705 -18.320 -3.285 2.513 0.913 N5 5Y5 22 5Y5 N3 N4 N 0 1 Y N N -41.706 101.722 -15.363 -4.004 -0.677 -0.312 N3 5Y5 23 5Y5 N4 N5 N 0 1 Y N N -42.988 102.028 -17.243 -5.074 1.180 -0.074 N4 5Y5 24 5Y5 F1 F1 F 0 1 N N N -43.439 99.890 -14.405 -6.768 -1.808 -0.298 F1 5Y5 25 5Y5 F2 F2 F 0 1 N N N -43.860 99.406 -16.468 -6.101 -1.156 -2.383 F2 5Y5 26 5Y5 H2 H1 H 0 1 N N N -37.553 104.087 -15.480 0.420 -0.351 1.851 H2 5Y5 27 5Y5 H32 H2 H 0 1 N N N -37.889 102.393 -12.964 0.959 -1.028 -1.070 H32 5Y5 28 5Y5 H31 H3 H 0 1 N N N -36.838 102.075 -14.386 1.040 0.574 -0.303 H31 5Y5 29 5Y5 H61 H4 H 0 1 N N N -36.908 106.369 -14.453 2.417 -3.427 2.107 H61 5Y5 30 5Y5 H62 H5 H 0 1 N N N -37.502 106.694 -12.789 1.960 -1.948 2.980 H62 5Y5 31 5Y5 H8 H6 H 0 1 N N N -38.772 104.830 -16.944 -0.234 1.341 1.534 H8 5Y5 32 5Y5 H103 H7 H 0 0 N N N -40.840 105.373 -20.059 -0.977 4.348 1.111 H103 5Y5 33 5Y5 H101 H8 H 0 0 N N N -40.028 106.403 -18.831 -2.204 4.335 2.401 H101 5Y5 34 5Y5 H102 H9 H 0 0 N N N -39.108 105.106 -19.666 -0.661 3.478 2.631 H102 5Y5 35 5Y5 H16 H10 H 0 1 N N N -33.170 105.398 -11.308 6.394 -1.240 0.939 H16 5Y5 36 5Y5 H15 H11 H 0 1 N N N -35.006 106.755 -12.229 4.701 -2.493 2.203 H15 5Y5 37 5Y5 H142 H12 H 0 0 N N N -45.109 101.846 -14.712 -7.742 0.648 -0.119 H142 5Y5 38 5Y5 H143 H13 H 0 0 N N N -45.456 101.450 -16.429 -7.222 1.155 -1.743 H143 5Y5 39 5Y5 H141 H14 H 0 0 N N N -45.900 100.289 -15.131 -8.410 -0.157 -1.559 H141 5Y5 40 5Y5 H11 H15 H 0 1 N N N -39.197 105.634 -14.350 -0.052 -2.857 1.994 H11 5Y5 41 5Y5 H12 H16 H 0 1 N N N -38.905 104.742 -12.819 0.739 -3.020 0.404 H12 5Y5 42 5Y5 H18 H17 H 0 1 N N N -35.059 101.783 -12.603 3.302 0.673 -1.284 H18 5Y5 43 5Y5 HN1 H18 H 0 1 N N N -39.969 103.306 -14.172 -1.513 -1.737 0.150 HN1 5Y5 44 # 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 5Y5 C10 C9 SING N N 1 5Y5 N5 C9 DOUB Y N 2 5Y5 N5 C11 SING Y N 3 5Y5 C9 C8 SING Y N 4 5Y5 C11 N4 DOUB Y N 5 5Y5 C11 N2 SING Y N 6 5Y5 N4 C12 SING Y N 7 5Y5 C8 C7 DOUB Y N 8 5Y5 F2 C13 SING N N 9 5Y5 N2 C7 SING Y N 10 5Y5 N2 N3 SING Y N 11 5Y5 C7 N1 SING N N 12 5Y5 C12 C13 SING N N 13 5Y5 C12 N3 DOUB Y N 14 5Y5 C13 C14 SING N N 15 5Y5 C13 F1 SING N N 16 5Y5 N1 C2 SING N N 17 5Y5 C2 C1 SING N N 18 5Y5 C2 C3 SING N N 19 5Y5 C1 C6 SING N N 20 5Y5 C3 C4 SING N N 21 5Y5 C6 C5 SING N N 22 5Y5 C4 C5 DOUB Y N 23 5Y5 C4 C18 SING Y N 24 5Y5 C5 C15 SING Y N 25 5Y5 C18 C17 DOUB Y N 26 5Y5 C15 C16 DOUB Y N 27 5Y5 C17 C16 SING Y N 28 5Y5 C17 BR1 SING N N 29 5Y5 C2 H2 SING N N 30 5Y5 C3 H32 SING N N 31 5Y5 C3 H31 SING N N 32 5Y5 C6 H61 SING N N 33 5Y5 C6 H62 SING N N 34 5Y5 C8 H8 SING N N 35 5Y5 C10 H103 SING N N 36 5Y5 C10 H101 SING N N 37 5Y5 C10 H102 SING N N 38 5Y5 C16 H16 SING N N 39 5Y5 C15 H15 SING N N 40 5Y5 C14 H142 SING N N 41 5Y5 C14 H143 SING N N 42 5Y5 C14 H141 SING N N 43 5Y5 C1 H11 SING N N 44 5Y5 C1 H12 SING N N 45 5Y5 C18 H18 SING N N 46 5Y5 N1 HN1 SING N N 47 # 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 5Y5 InChI InChI 1.03 "InChI=1S/C18H18BrF2N5/c1-10-7-15(26-17(22-10)24-16(25-26)18(2,20)21)23-14-6-4-11-3-5-13(19)8-12(11)9-14/h3,5,7-8,14,23H,4,6,9H2,1-2H3/t14-/m0/s1" 5Y5 InChIKey InChI 1.03 WSMWEZWUWJDREU-AWEZNQCLSA-N 5Y5 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N[C@H]2CCc3ccc(Br)cc3C2)n4nc(nc4n1)C(C)(F)F" 5Y5 SMILES CACTVS 3.385 "Cc1cc(N[CH]2CCc3ccc(Br)cc3C2)n4nc(nc4n1)C(C)(F)F" 5Y5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cc(n2c(n1)nc(n2)C(C)(F)F)N[C@H]3CCc4ccc(cc4C3)Br" 5Y5 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cc(n2c(n1)nc(n2)C(C)(F)F)NC3CCc4ccc(cc4C3)Br" # 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 5Y5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[1,1-bis(fluoranyl)ethyl]-~{N}-[(2~{S})-7-bromanyl-1,2,3,4-tetrahydronaphthalen-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5Y5 "Create component" 2016-01-04 RCSB 5Y5 "Initial release" 2016-05-18 RCSB #