data_1JV # _chem_comp.id 1JV _chem_comp.name "2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)propan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 F3 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 2013-02-21 _chem_comp.pdbx_modified_date 2013-08-23 _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 490.501 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1JV _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 4J6I _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 1JV C1 C1 C 0 1 N N N 10.794 62.286 21.536 9.169 2.088 0.672 C1 1JV 1 1JV C2 C2 C 0 1 N N N 11.632 61.916 22.769 8.042 1.070 0.492 C2 1JV 2 1JV C3 C3 C 0 1 N N N 12.407 60.642 22.441 8.590 -0.182 -0.197 C3 1JV 3 1JV O4 O4 O 0 1 N N N 10.741 61.550 23.823 7.511 0.716 1.770 O4 1JV 4 1JV C5 C5 C 0 1 N N N 12.499 63.107 23.266 6.934 1.682 -0.369 C5 1JV 5 1JV N6 N6 N 0 1 Y N N 13.873 63.287 22.744 5.855 0.707 -0.541 N6 1JV 6 1JV C7 C7 C 0 1 Y N N 14.943 62.526 23.063 4.555 0.906 -0.245 C7 1JV 7 1JV C8 C8 C 0 1 Y N N 16.032 62.984 22.392 3.881 -0.240 -0.550 C8 1JV 8 1JV C9 C9 C 0 1 Y N N 15.609 64.125 21.665 4.819 -1.164 -1.051 C9 1JV 9 1JV N10 N10 N 0 1 Y N N 14.325 64.301 21.880 5.994 -0.591 -1.048 N10 1JV 10 1JV C11 C11 C 0 1 Y N N 17.395 62.375 22.506 2.424 -0.472 -0.385 C11 1JV 11 1JV C12 C12 C 0 1 Y N N 18.521 62.935 21.898 1.613 0.543 0.121 C12 1JV 12 1JV C13 C13 C 0 1 Y N N 19.764 62.343 22.046 0.261 0.326 0.296 C13 1JV 13 1JV C14 C14 C 0 1 Y N N 19.943 61.182 22.793 -0.285 -0.900 -0.050 C14 1JV 14 1JV C15 C15 C 0 1 Y N N 18.814 60.630 23.411 0.518 -1.915 -0.590 C15 1JV 15 1JV O16 O16 O 0 1 N N N 18.956 59.525 24.156 -0.070 -3.068 -0.990 O16 1JV 16 1JV C17 C17 C 0 1 N N N 19.738 59.698 25.310 -0.416 -4.071 -0.036 C17 1JV 17 1JV C18 C18 C 0 1 N N N 21.067 59.032 25.009 -1.094 -3.440 1.183 C18 1JV 18 1JV C19 C19 C 0 1 Y N N 21.808 59.754 23.935 -2.088 -2.398 0.735 C19 1JV 19 1JV C20 C20 C 0 1 Y N N 21.349 60.630 22.959 -1.731 -1.203 0.178 C20 1JV 20 1JV N21 N21 N 0 1 Y N N 22.361 61.052 22.214 -2.751 -0.418 -0.116 N21 1JV 21 1JV C22 C22 C 0 1 Y N N 23.553 60.595 22.416 -3.948 -0.865 0.125 C22 1JV 22 1JV S23 S23 S 0 1 Y N N 23.523 59.478 23.725 -3.839 -2.479 0.824 S23 1JV 23 1JV C24 C24 C 0 1 Y N N 24.773 60.914 21.682 -5.200 -0.136 -0.143 C24 1JV 24 1JV N25 N25 N 0 1 Y N N 25.935 60.300 21.823 -6.422 -0.573 0.096 N25 1JV 25 1JV C26 C26 C 0 1 Y N N 26.815 60.845 20.985 -7.308 0.347 -0.269 C26 1JV 26 1JV N27 N27 N 0 1 Y N N 26.246 61.817 20.331 -6.677 1.388 -0.748 N27 1JV 27 1JV N28 N28 N 0 1 Y N N 24.914 61.890 20.758 -5.303 1.106 -0.674 N28 1JV 28 1JV C29 C29 C 0 1 N N N 23.895 62.837 20.312 -4.203 1.977 -1.094 C29 1JV 29 1JV C30 C30 C 0 1 N N N 23.574 62.579 18.854 -3.773 2.858 0.080 C30 1JV 30 1JV F31 F31 F 0 1 N N N 22.894 61.349 18.736 -3.349 2.049 1.140 F31 1JV 31 1JV F32 F32 F 0 1 N N N 22.790 63.660 18.436 -2.721 3.689 -0.321 F32 1JV 32 1JV F33 F33 F 0 1 N N N 24.774 62.568 18.129 -4.854 3.641 0.496 F33 1JV 33 1JV C34 C34 C 0 1 Y N N 17.566 61.220 23.270 1.873 -1.702 -0.742 C34 1JV 34 1JV H1 H1 H 0 1 N N N 10.222 63.203 21.742 8.779 2.980 1.162 H1 1JV 35 1JV H2 H2 H 0 1 N N N 11.460 62.455 20.677 9.958 1.652 1.285 H2 1JV 36 1JV H3 H3 H 0 1 N N N 10.099 61.465 21.305 9.574 2.358 -0.303 H3 1JV 37 1JV H4 H4 H 0 1 N N N 13.019 60.351 23.308 9.379 -0.618 0.416 H4 1JV 38 1JV H5 H5 H 0 1 N N N 11.700 59.834 22.203 7.786 -0.907 -0.325 H5 1JV 39 1JV H6 H6 H 0 1 N N N 13.061 60.823 21.575 8.995 0.088 -1.172 H6 1JV 40 1JV H7 H7 H 0 1 N N N 11.242 61.317 24.596 7.145 1.462 2.265 H7 1JV 41 1JV H8 H8 H 0 1 N N N 12.584 63.005 24.358 6.544 2.573 0.122 H8 1JV 42 1JV H9 H9 H 0 1 N N N 11.944 64.026 23.026 7.339 1.952 -1.344 H9 1JV 43 1JV H10 H10 H 0 1 N N N 14.934 61.687 23.743 4.124 1.810 0.161 H10 1JV 44 1JV H11 H11 H 0 1 N N N 16.236 64.744 21.041 4.605 -2.168 -1.385 H11 1JV 45 1JV H12 H12 H 0 1 N N N 18.422 63.835 21.309 2.044 1.500 0.377 H12 1JV 46 1JV H13 H13 H 0 1 N N N 20.620 62.795 21.568 -0.367 1.107 0.700 H13 1JV 47 1JV H14 H14 H 0 1 N N N 19.884 60.768 25.518 -1.097 -4.786 -0.497 H14 1JV 48 1JV H15 H15 H 0 1 N N N 19.256 59.219 26.175 0.487 -4.590 0.284 H15 1JV 49 1JV H16 H16 H 0 1 N N N 20.883 57.998 24.683 -1.612 -4.214 1.750 H16 1JV 50 1JV H17 H17 H 0 1 N N N 21.679 59.025 25.923 -0.340 -2.971 1.815 H17 1JV 51 1JV H18 H18 H 0 1 N N N 27.841 60.530 20.866 -8.381 0.251 -0.185 H18 1JV 52 1JV H19 H19 H 0 1 N N N 24.272 63.864 20.429 -3.360 1.366 -1.418 H19 1JV 53 1JV H20 H20 H 0 1 N N N 22.985 62.709 20.917 -4.533 2.607 -1.920 H20 1JV 54 1JV H21 H21 H 0 1 N N N 16.712 60.777 23.760 2.505 -2.487 -1.133 H21 1JV 55 # 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 1JV F33 C30 SING N N 1 1JV F32 C30 SING N N 2 1JV F31 C30 SING N N 3 1JV C30 C29 SING N N 4 1JV C29 N28 SING N N 5 1JV N27 N28 SING Y N 6 1JV N27 C26 DOUB Y N 7 1JV N28 C24 SING Y N 8 1JV C26 N25 SING Y N 9 1JV C1 C2 SING N N 10 1JV C9 N10 DOUB Y N 11 1JV C9 C8 SING Y N 12 1JV C24 N25 DOUB Y N 13 1JV C24 C22 SING N N 14 1JV N10 N6 SING Y N 15 1JV C12 C13 DOUB Y N 16 1JV C12 C11 SING Y N 17 1JV C13 C14 SING Y N 18 1JV N21 C22 DOUB Y N 19 1JV N21 C20 SING Y N 20 1JV C8 C11 SING N N 21 1JV C8 C7 DOUB Y N 22 1JV C22 S23 SING Y N 23 1JV C3 C2 SING N N 24 1JV C11 C34 DOUB Y N 25 1JV N6 C7 SING Y N 26 1JV N6 C5 SING N N 27 1JV C2 C5 SING N N 28 1JV C2 O4 SING N N 29 1JV C14 C20 SING N N 30 1JV C14 C15 DOUB Y N 31 1JV C20 C19 DOUB Y N 32 1JV C34 C15 SING Y N 33 1JV C15 O16 SING N N 34 1JV S23 C19 SING Y N 35 1JV C19 C18 SING N N 36 1JV O16 C17 SING N N 37 1JV C18 C17 SING N N 38 1JV C1 H1 SING N N 39 1JV C1 H2 SING N N 40 1JV C1 H3 SING N N 41 1JV C3 H4 SING N N 42 1JV C3 H5 SING N N 43 1JV C3 H6 SING N N 44 1JV O4 H7 SING N N 45 1JV C5 H8 SING N N 46 1JV C5 H9 SING N N 47 1JV C7 H10 SING N N 48 1JV C9 H11 SING N N 49 1JV C12 H12 SING N N 50 1JV C13 H13 SING N N 51 1JV C17 H14 SING N N 52 1JV C17 H15 SING N N 53 1JV C18 H16 SING N N 54 1JV C18 H17 SING N N 55 1JV C26 H18 SING N N 56 1JV C29 H19 SING N N 57 1JV C29 H20 SING N N 58 1JV C34 H21 SING N N 59 # 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 1JV SMILES ACDLabs 12.01 "FC(F)(F)Cn5ncnc5c1nc4c(s1)CCOc3cc(c2cn(nc2)CC(O)(C)C)ccc34" 1JV InChI InChI 1.03 "InChI=1S/C22H21F3N6O2S/c1-21(2,32)10-30-9-14(8-27-30)13-3-4-15-16(7-13)33-6-5-17-18(15)29-20(34-17)19-26-12-28-31(19)11-22(23,24)25/h3-4,7-9,12,32H,5-6,10-11H2,1-2H3" 1JV InChIKey InChI 1.03 VRJUJTMBOARYOG-UHFFFAOYSA-N 1JV SMILES_CANONICAL CACTVS 3.370 "CC(C)(O)Cn1cc(cn1)c2ccc3c(OCCc4sc(nc34)c5ncnn5CC(F)(F)F)c2" 1JV SMILES CACTVS 3.370 "CC(C)(O)Cn1cc(cn1)c2ccc3c(OCCc4sc(nc34)c5ncnn5CC(F)(F)F)c2" 1JV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(Cn1cc(cn1)c2ccc-3c(c2)OCCc4c3nc(s4)c5ncnn5CC(F)(F)F)O" 1JV SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(Cn1cc(cn1)c2ccc-3c(c2)OCCc4c3nc(s4)c5ncnn5CC(F)(F)F)O" # 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 1JV "SYSTEMATIC NAME" ACDLabs 12.01 "2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)propan-2-ol" 1JV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-methyl-1-[4-[2-[2-[2,2,2-tris(fluoranyl)ethyl]-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]propan-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1JV "Create component" 2013-02-21 RCSB 1JV "Initial release" 2013-08-28 RCSB #