data_JZN # _chem_comp.id JZN _chem_comp.name "1-{[3-(4-{[(2R)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino}-6-methyl-1H-indazol-1-yl)phenyl]carbonyl}-D-prolinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H37 F4 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 655.682 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JZN _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 3K23 _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 JZN C1 C1 C 0 1 N N N 61.069 1.158 -6.992 9.228 2.316 -1.951 C1 JZN 1 JZN F1 F1 F 0 1 N N N 60.997 5.970 -10.483 6.056 1.873 3.425 F1 JZN 2 JZN N1 N1 N 0 1 N N N 61.442 5.251 -4.757 1.611 -1.274 -0.373 N1 JZN 3 JZN O1 O1 O 0 1 N N N 61.822 1.109 -8.195 8.319 1.297 -1.530 O1 JZN 4 JZN C2 C2 C 0 1 Y N N 61.677 2.360 -8.748 7.757 1.440 -0.300 C2 JZN 5 JZN F2 F2 F 0 1 N N N 64.356 3.506 -3.530 2.636 1.008 -0.417 F2 JZN 6 JZN N2 N2 N 0 1 Y N N 58.152 6.981 -2.116 -3.036 -1.339 -0.571 N2 JZN 7 JZN O2 O2 O 0 1 N N N 63.852 5.214 -4.897 3.977 -0.951 -1.916 O2 JZN 8 JZN C3 C3 C 0 1 Y N N 60.494 2.591 -9.408 8.075 2.538 0.484 C3 JZN 9 JZN F3 F3 F 0 1 N N N 62.409 2.641 -3.931 4.901 1.293 -0.495 F3 JZN 10 JZN N3 N3 N 0 1 Y N N 59.251 7.730 -1.961 -2.494 -0.276 -1.303 N3 JZN 11 JZN O3 O3 O 0 1 N N N 57.331 5.099 2.214 -8.836 -0.053 0.102 O3 JZN 12 JZN C4 C4 C 0 1 Y N N 60.264 3.812 -9.993 7.503 2.682 1.734 C4 JZN 13 JZN F4 F4 F 0 1 N N N 64.196 1.957 -5.016 3.913 0.514 1.412 F4 JZN 14 JZN N4 N4 N 0 1 N N N 55.307 5.679 3.021 -7.290 1.472 -0.363 N4 JZN 15 JZN O4 O4 O 0 1 N N N 53.521 7.322 3.749 -9.227 1.770 1.473 O4 JZN 16 JZN C5 C5 C 0 1 Y N N 61.229 4.783 -9.910 6.614 1.731 2.203 C5 JZN 17 JZN N5 N5 N 0 1 N N N 54.188 6.972 5.925 -10.479 3.180 0.303 N5 JZN 18 JZN C6 C6 C 0 1 Y N N 62.416 4.549 -9.253 6.296 0.634 1.421 C6 JZN 19 JZN C7 C7 C 0 1 Y N N 62.660 3.329 -8.655 6.861 0.490 0.168 C7 JZN 20 JZN C8 C8 C 0 1 N N N 63.972 3.120 -7.955 6.510 -0.701 -0.686 C8 JZN 21 JZN C9 C9 C 0 1 N N N 64.211 1.688 -7.551 6.056 -0.222 -2.066 C9 JZN 22 JZN C10 C10 C 0 1 N N N 65.053 3.413 -8.972 7.738 -1.601 -0.836 C10 JZN 23 JZN C11 C11 C 0 1 N N N 64.241 4.070 -6.805 5.378 -1.488 -0.021 C11 JZN 24 JZN C12 C12 C 0 1 N N R 63.348 4.093 -5.580 4.030 -0.936 -0.488 C12 JZN 25 JZN C13 C13 C 0 1 N N N 61.891 4.384 -5.838 2.902 -1.804 0.073 C13 JZN 26 JZN C14 C14 C 0 1 Y N N 60.118 5.109 -4.336 0.428 -1.903 0.014 C14 JZN 27 JZN C15 C15 C 0 1 Y N N 59.248 4.126 -4.744 0.469 -3.025 0.819 C15 JZN 28 JZN C16 C16 C 0 1 Y N N 57.958 4.054 -4.285 -0.705 -3.655 1.208 C16 JZN 29 JZN C17 C17 C 0 1 N N N 57.104 2.945 -4.796 -0.640 -4.878 2.086 C17 JZN 30 JZN C18 C18 C 0 1 Y N N 57.446 4.961 -3.388 -1.929 -3.174 0.800 C18 JZN 31 JZN C19 C19 C 0 1 Y N N 58.316 5.935 -2.981 -1.998 -2.044 -0.012 C19 JZN 32 JZN C20 C20 C 0 1 Y N N 60.141 7.151 -2.770 -1.195 -0.299 -1.217 C20 JZN 33 JZN C21 C21 C 0 1 Y N N 59.613 6.020 -3.432 -0.814 -1.398 -0.412 C21 JZN 34 JZN C22 C22 C 0 1 Y N N 57.094 7.104 -1.236 -4.398 -1.630 -0.429 C22 JZN 35 JZN C23 C23 C 0 1 Y N N 56.010 7.894 -1.543 -4.823 -2.952 -0.355 C23 JZN 36 JZN C24 C24 C 0 1 Y N N 54.975 7.974 -0.634 -6.167 -3.244 -0.215 C24 JZN 37 JZN C25 C25 C 0 1 Y N N 55.029 7.276 0.556 -7.096 -2.226 -0.147 C25 JZN 38 JZN C26 C26 C 0 1 Y N N 56.129 6.494 0.835 -6.680 -0.895 -0.221 C26 JZN 39 JZN C27 C27 C 0 1 Y N N 57.171 6.404 -0.061 -5.324 -0.600 -0.356 C27 JZN 40 JZN C28 C28 C 0 1 N N N 56.287 5.714 2.069 -7.673 0.198 -0.149 C28 JZN 41 JZN C29 C29 C 0 1 N N N 54.910 4.354 3.396 -5.905 1.931 -0.541 C29 JZN 42 JZN C30 C30 C 0 1 N N N 55.664 3.999 4.662 -5.951 3.462 -0.730 C30 JZN 43 JZN C31 C31 C 0 1 N N N 56.055 5.310 5.261 -7.306 3.852 -0.083 C31 JZN 44 JZN C32 C32 C 0 1 N N R 55.638 6.344 4.239 -8.190 2.635 -0.463 C32 JZN 45 JZN C33 C33 C 0 1 N N N 54.330 6.935 4.575 -9.335 2.496 0.508 C33 JZN 46 JZN C34 C34 C 0 1 N N N 63.565 3.035 -4.527 3.866 0.500 0.014 C34 JZN 47 JZN H1 H1 H 0 1 N N N 61.131 0.186 -6.480 9.602 2.080 -2.947 H1 JZN 48 JZN H1A H1A H 0 1 N N N 61.474 1.944 -6.338 8.712 3.276 -1.974 H1A JZN 49 JZN H1B H1B H 0 1 N N N 60.018 1.382 -7.226 10.063 2.369 -1.252 H1B JZN 50 JZN HN1 HN1 H 0 1 N N N 62.023 5.057 -3.966 1.579 -0.487 -0.938 HN1 JZN 51 JZN HO2 HO2 H 0 1 N N N 63.365 5.340 -4.091 4.074 -1.831 -2.304 HO2 JZN 52 JZN H3 H3 H 0 1 N N N 59.746 1.814 -9.467 8.769 3.281 0.119 H3 JZN 53 JZN H4 H4 H 0 1 N N N 59.336 4.005 -10.511 7.751 3.537 2.345 H4 JZN 54 JZN HN5 HN5 H 0 1 N N N 53.353 7.345 6.330 -11.215 3.090 0.927 HN5 JZN 55 JZN HN5A HN5A H 0 0 N N N 54.918 6.626 6.514 -10.565 3.760 -0.470 HN5A JZN 56 JZN H6 H6 H 0 1 N N N 63.163 5.327 -9.205 5.602 -0.108 1.788 H6 JZN 57 JZN H9 H9 H 0 1 N N N 65.185 1.607 -7.046 6.906 0.200 -2.602 H9 JZN 58 JZN H9A H9A H 0 1 N N N 63.414 1.363 -6.866 5.655 -1.065 -2.629 H9A JZN 59 JZN H9B H9B H 0 1 N N N 64.208 1.049 -8.446 5.284 0.538 -1.951 H9B JZN 60 JZN H10 H10 H 0 1 N N N 66.041 3.274 -8.508 8.114 -1.870 0.151 H10 JZN 61 JZN H10A H10A H 0 0 N N N 64.949 2.727 -9.825 7.462 -2.505 -1.378 H10A JZN 62 JZN H10B H10B H 0 0 N N N 64.955 4.451 -9.322 8.513 -1.068 -1.387 H10B JZN 63 JZN H11 H11 H 0 1 N N N 65.246 3.816 -6.437 5.456 -2.540 -0.299 H11 JZN 64 JZN H11A H11A H 0 0 N N N 64.185 5.081 -7.234 5.456 -1.392 1.062 H11A JZN 65 JZN H13 H13 H 0 1 N N N 61.309 3.451 -5.849 2.942 -1.792 1.163 H13 JZN 66 JZN H13A H13A H 0 0 N N N 61.765 4.885 -6.809 3.018 -2.827 -0.284 H13A JZN 67 JZN H15 H15 H 0 1 N N N 59.592 3.385 -5.450 1.421 -3.416 1.148 H15 JZN 68 JZN H17 H17 H 0 1 N N N 57.205 2.070 -4.137 -0.668 -4.575 3.133 H17 JZN 69 JZN H17A H17A H 0 0 N N N 56.053 3.270 -4.814 -1.491 -5.525 1.872 H17A JZN 70 JZN H17B H17B H 0 0 N N N 57.423 2.676 -5.814 0.285 -5.418 1.889 H17B JZN 71 JZN H18 H18 H 0 1 N N N 56.428 4.908 -3.030 -2.836 -3.673 1.108 H18 JZN 72 JZN H20 H20 H 0 1 N N N 61.152 7.507 -2.904 -0.521 0.403 -1.684 H20 JZN 73 JZN H23 H23 H 0 1 N N N 55.970 8.439 -2.474 -4.100 -3.753 -0.408 H23 JZN 74 JZN H24 H24 H 0 1 N N N 54.115 8.588 -0.855 -6.490 -4.273 -0.158 H24 JZN 75 JZN H25 H25 H 0 1 N N N 54.215 7.342 1.263 -8.145 -2.459 -0.039 H25 JZN 76 JZN H27 H27 H 0 1 N N N 58.034 5.792 0.159 -4.995 0.428 -0.408 H27 JZN 77 JZN H29 H29 H 0 1 N N N 53.826 4.319 3.577 -5.315 1.684 0.342 H29 JZN 78 JZN H29A H29A H 0 0 N N N 55.157 3.642 2.594 -5.469 1.462 -1.424 H29A JZN 79 JZN H30 H30 H 0 1 N N N 55.027 3.425 5.352 -5.122 3.941 -0.207 H30 JZN 80 JZN H30A H30A H 0 0 N N N 56.551 3.390 4.434 -5.940 3.721 -1.789 H30A JZN 81 JZN H31 H31 H 0 1 N N N 55.542 5.474 6.220 -7.210 3.947 0.998 H31 JZN 82 JZN H31A H31A H 0 0 N N N 57.139 5.352 5.446 -7.699 4.769 -0.521 H31A JZN 83 JZN H32 H32 H 0 1 N N N 56.460 7.074 4.190 -8.565 2.738 -1.481 H32 JZN 84 # 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 JZN C1 O1 SING N N 1 JZN F1 C5 SING N N 2 JZN N1 C13 SING N N 3 JZN N1 C14 SING N N 4 JZN O1 C2 SING N N 5 JZN C2 C3 DOUB Y N 6 JZN C2 C7 SING Y N 7 JZN F2 C34 SING N N 8 JZN N2 N3 SING Y N 9 JZN N2 C19 SING Y N 10 JZN N2 C22 SING Y N 11 JZN O2 C12 SING N N 12 JZN C3 C4 SING Y N 13 JZN F3 C34 SING N N 14 JZN N3 C20 DOUB Y N 15 JZN O3 C28 DOUB N N 16 JZN C4 C5 DOUB Y N 17 JZN F4 C34 SING N N 18 JZN N4 C28 SING N N 19 JZN N4 C29 SING N N 20 JZN N4 C32 SING N N 21 JZN O4 C33 DOUB N N 22 JZN C5 C6 SING Y N 23 JZN N5 C33 SING N N 24 JZN C6 C7 DOUB Y N 25 JZN C7 C8 SING N N 26 JZN C8 C9 SING N N 27 JZN C8 C10 SING N N 28 JZN C8 C11 SING N N 29 JZN C11 C12 SING N N 30 JZN C12 C13 SING N N 31 JZN C12 C34 SING N N 32 JZN C14 C15 DOUB Y N 33 JZN C14 C21 SING Y N 34 JZN C15 C16 SING Y N 35 JZN C16 C17 SING N N 36 JZN C16 C18 DOUB Y N 37 JZN C18 C19 SING Y N 38 JZN C19 C21 DOUB Y N 39 JZN C20 C21 SING Y N 40 JZN C22 C23 DOUB Y N 41 JZN C22 C27 SING Y N 42 JZN C23 C24 SING Y N 43 JZN C24 C25 DOUB Y N 44 JZN C25 C26 SING Y N 45 JZN C26 C27 DOUB Y N 46 JZN C26 C28 SING N N 47 JZN C29 C30 SING N N 48 JZN C30 C31 SING N N 49 JZN C31 C32 SING N N 50 JZN C32 C33 SING N N 51 JZN C1 H1 SING N N 52 JZN C1 H1A SING N N 53 JZN C1 H1B SING N N 54 JZN N1 HN1 SING N N 55 JZN O2 HO2 SING N N 56 JZN C3 H3 SING N N 57 JZN C4 H4 SING N N 58 JZN N5 HN5 SING N N 59 JZN N5 HN5A SING N N 60 JZN C6 H6 SING N N 61 JZN C9 H9 SING N N 62 JZN C9 H9A SING N N 63 JZN C9 H9B SING N N 64 JZN C10 H10 SING N N 65 JZN C10 H10A SING N N 66 JZN C10 H10B SING N N 67 JZN C11 H11 SING N N 68 JZN C11 H11A SING N N 69 JZN C13 H13 SING N N 70 JZN C13 H13A SING N N 71 JZN C15 H15 SING N N 72 JZN C17 H17 SING N N 73 JZN C17 H17A SING N N 74 JZN C17 H17B SING N N 75 JZN C18 H18 SING N N 76 JZN C20 H20 SING N N 77 JZN C23 H23 SING N N 78 JZN C24 H24 SING N N 79 JZN C25 H25 SING N N 80 JZN C27 H27 SING N N 81 JZN C29 H29 SING N N 82 JZN C29 H29A SING N N 83 JZN C30 H30 SING N N 84 JZN C30 H30A SING N N 85 JZN C31 H31 SING N N 86 JZN C31 H31A SING N N 87 JZN C32 H32 SING N N 88 # 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 JZN SMILES ACDLabs 11.02 "Fc1cc(c(OC)cc1)C(C)(C)CC(O)(C(F)(F)F)CNc2cc(cc3c2cnn3c5cc(C(=O)N4C(C(=O)N)CCC4)ccc5)C" JZN SMILES_CANONICAL CACTVS 3.352 "COc1ccc(F)cc1C(C)(C)C[C@@](O)(CNc2cc(C)cc3n(ncc23)c4cccc(c4)C(=O)N5CCC[C@@H]5C(N)=O)C(F)(F)F" JZN SMILES CACTVS 3.352 "COc1ccc(F)cc1C(C)(C)C[C](O)(CNc2cc(C)cc3n(ncc23)c4cccc(c4)C(=O)N5CCC[CH]5C(N)=O)C(F)(F)F" JZN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(c2cnn(c2c1)c3cccc(c3)C(=O)N4CCC[C@@H]4C(=O)N)NC[C@](CC(C)(C)c5cc(ccc5OC)F)(C(F)(F)F)O" JZN SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(c2cnn(c2c1)c3cccc(c3)C(=O)N4CCCC4C(=O)N)NCC(CC(C)(C)c5cc(ccc5OC)F)(C(F)(F)F)O" JZN InChI InChI 1.03 "InChI=1S/C34H37F4N5O4/c1-20-13-26(40-19-33(46,34(36,37)38)18-32(2,3)25-16-22(35)10-11-29(25)47-4)24-17-41-43(28(24)14-20)23-8-5-7-21(15-23)31(45)42-12-6-9-27(42)30(39)44/h5,7-8,10-11,13-17,27,40,46H,6,9,12,18-19H2,1-4H3,(H2,39,44)/t27-,33-/m1/s1" JZN InChIKey InChI 1.03 AKJCJJOQRAGWOW-ZORMNXRFSA-N # 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 JZN "SYSTEMATIC NAME" ACDLabs 11.02 "1-{[3-(4-{[(2R)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino}-6-methyl-1H-indazol-1-yl)phenyl]carbonyl}-D-prolinamide" JZN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-1-[3-[4-[[(2R)-4-(5-fluoro-2-methoxy-phenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methyl-indazol-1-yl]phenyl]carbonylpyrrolidine-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 JZN "Create component" 2009-10-19 RCSB JZN "Modify aromatic_flag" 2011-06-04 RCSB JZN "Modify descriptor" 2011-06-04 RCSB #