data_HIE # _chem_comp.id HIE _chem_comp.name "4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-[(cis-4-hydroxycyclohexyl)amino]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 F3 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-07 _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 464.481 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HIE _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 3OPD _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 HIE C8 C8 C 0 1 N N N -30.637 51.615 17.611 3.439 0.861 0.147 C8 HIE 1 HIE C5 C5 C 0 1 Y N N -31.180 49.468 18.714 2.384 -1.351 -0.179 C5 HIE 2 HIE C6 C6 C 0 1 Y N N -31.894 48.761 19.881 2.473 -2.718 -0.489 C6 HIE 3 HIE N1 N1 N 0 1 N N N -33.306 48.909 21.987 3.872 -4.632 -1.081 N1 HIE 4 HIE C2 C2 C 0 1 Y N N -30.977 46.576 19.050 0.085 -2.889 -0.455 C2 HIE 5 HIE O2 O2 O 0 1 N N N -32.762 50.635 20.704 4.805 -2.716 -0.453 O2 HIE 6 HIE N2 N2 N 0 1 N N N -31.260 50.832 18.613 3.537 -0.588 -0.042 N2 HIE 7 HIE N3 N3 N 0 1 Y N N -29.618 46.545 17.061 -1.267 -0.942 0.012 N3 HIE 8 HIE C3 C3 C 0 1 Y N N -30.302 47.203 17.980 -0.010 -1.531 -0.159 C3 HIE 9 HIE C4 C4 C 0 1 Y N N -30.431 48.623 17.836 1.137 -0.765 -0.015 C4 HIE 10 HIE N4 N4 N 0 1 Y N N -28.265 46.799 16.714 -2.348 -1.505 0.708 N4 HIE 11 HIE C10 C10 C 0 1 N N N -31.153 52.560 15.243 3.133 2.683 1.829 C10 HIE 12 HIE C11 C11 C 0 1 N N N -30.197 53.740 15.657 4.421 3.349 1.342 C11 HIE 13 HIE C12 C12 C 0 1 N N N -30.329 54.212 17.118 4.624 3.041 -0.143 C12 HIE 14 HIE C13 C13 C 0 1 N N N -30.220 53.011 18.132 4.727 1.527 -0.341 C13 HIE 15 HIE C14 C14 C 0 1 Y N N -28.047 45.898 15.666 -3.361 -0.677 0.667 C14 HIE 16 HIE C15 C15 C 0 1 Y N N -29.241 45.090 15.400 -2.959 0.451 -0.060 C15 HIE 17 HIE C16 C16 C 0 1 Y N N -30.284 45.548 16.333 -1.639 0.252 -0.454 C16 HIE 18 HIE C19 C19 C 0 1 N N N -30.896 43.371 14.440 -2.825 2.806 -0.965 C19 HIE 19 HIE C21 C21 C 0 1 N N N -33.212 43.390 15.049 -1.046 3.329 -2.636 C21 HIE 20 HIE C1 C1 C 0 1 Y N N -31.749 47.332 19.983 1.306 -3.476 -0.624 C1 HIE 21 HIE F1 F1 F 0 1 N N N -27.018 46.003 13.653 -4.702 -2.085 2.028 F1 HIE 22 HIE O1 O1 O 0 1 N N N -28.636 43.579 13.586 -4.885 1.795 -0.252 O1 HIE 23 HIE F2 F2 F 0 1 N N N -26.077 44.752 15.262 -5.019 0.174 2.137 F2 HIE 24 HIE F3 F3 F 0 1 N N N -26.086 46.984 15.330 -5.683 -0.985 0.283 F3 HIE 25 HIE O3 O3 O 0 1 N N N -30.204 54.791 14.637 5.530 2.845 2.089 O3 HIE 26 HIE C7 C7 C 0 1 N N N -32.694 49.483 20.903 3.791 -3.350 -0.672 C7 HIE 27 HIE C9 C9 C 0 1 N N N -31.618 51.628 16.399 3.236 1.169 1.632 C9 HIE 28 HIE C17 C17 C 0 1 N N N -31.696 44.942 16.338 -0.860 1.257 -1.261 C17 HIE 29 HIE C18 C18 C 0 1 N N N -31.970 44.294 14.972 -1.837 2.203 -1.967 C18 HIE 30 HIE C20 C20 C 0 1 N N N -29.509 43.980 14.404 -3.688 1.682 -0.408 C20 HIE 31 HIE C22 C22 C 0 1 N N N -32.158 45.400 13.952 -2.611 1.428 -3.035 C22 HIE 32 HIE C23 C23 C 0 1 N N N -26.734 45.885 14.991 -4.716 -0.897 1.290 C23 HIE 33 HIE H8 H8 H 0 1 N N N -29.677 51.185 17.290 2.593 1.245 -0.423 H8 HIE 34 HIE HN1 HN1 H 0 1 N N N -33.824 49.476 22.627 3.063 -5.138 -1.255 HN1 HIE 35 HIE HN1A HN1A H 0 0 N N N -33.235 47.923 22.137 4.740 -5.048 -1.201 HN1A HIE 36 HIE H2 H2 H 0 1 N N N -30.908 45.504 19.165 -0.813 -3.479 -0.565 H2 HIE 37 HIE HN2 HN2 H 0 1 N N N -30.874 51.170 19.471 4.407 -1.016 -0.072 HN2 HIE 38 HIE H4 H4 H 0 1 N N N -29.926 49.089 17.003 1.059 0.285 0.223 H4 HIE 39 HIE H10 H10 H 0 1 N N N -32.054 53.007 14.798 2.988 2.902 2.887 H10 HIE 40 HIE H10A H10A H 0 0 N N N -30.612 51.937 14.516 2.287 3.067 1.259 H10A HIE 41 HIE H11 H11 H 0 1 N N N -29.173 53.338 15.674 4.348 4.427 1.483 H11 HIE 42 HIE H12 H12 H 0 1 N N N -29.522 54.929 17.332 3.778 3.425 -0.713 H12 HIE 43 HIE H12A H12A H 0 0 N N N -31.309 54.694 17.246 5.542 3.516 -0.490 H12A HIE 44 HIE H13 H13 H 0 1 N N N -30.875 53.247 18.983 5.573 1.143 0.229 H13 HIE 45 HIE H13A H13A H 0 0 N N N -29.165 52.940 18.436 4.872 1.308 -1.398 H13A HIE 46 HIE H19 H19 H 0 1 N N N -30.859 42.486 15.092 -2.277 3.286 -0.153 H19 HIE 47 HIE H19A H19A H 0 0 N N N -31.169 43.093 13.411 -3.456 3.539 -1.468 H19A HIE 48 HIE H21 H21 H 0 1 N N N -34.065 43.970 15.430 -0.500 3.889 -1.877 H21 HIE 49 HIE H21A H21A H 0 0 N N N -33.449 43.006 14.046 -0.341 2.903 -3.350 H21A HIE 50 HIE H21B H21B H 0 0 N N N -33.010 42.547 15.726 -1.733 3.996 -3.157 H21B HIE 51 HIE H1 H1 H 0 1 N N N -32.241 46.814 20.793 1.370 -4.527 -0.863 H1 HIE 52 HIE HO3 HO3 H 0 1 N N N -29.623 55.494 14.902 6.382 3.225 1.833 HO3 HIE 53 HIE H9 H9 H 0 1 N N N -31.693 50.603 16.006 2.318 0.694 1.979 H9 HIE 54 HIE H9A H9A H 0 1 N N N -32.598 51.981 16.753 4.082 0.785 2.201 H9A HIE 55 HIE H17 H17 H 0 1 N N N -31.768 44.181 17.129 -0.211 1.831 -0.599 H17 HIE 56 HIE H17A H17A H 0 0 N N N -32.436 45.733 16.526 -0.255 0.737 -2.004 H17A HIE 57 HIE H22 H22 H 0 1 N N N -32.934 46.095 14.303 -3.290 2.105 -3.554 H22 HIE 58 HIE H22A H22A H 0 0 N N N -31.211 45.944 13.822 -1.911 0.997 -3.751 H22A HIE 59 HIE H22B H22B H 0 0 N N N -32.465 44.963 12.990 -3.184 0.631 -2.562 H22B HIE 60 # 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 HIE C8 N2 SING N N 1 HIE C8 C13 SING N N 2 HIE C8 C9 SING N N 3 HIE C5 C6 DOUB Y N 4 HIE C5 N2 SING N N 5 HIE C5 C4 SING Y N 6 HIE C6 C1 SING Y N 7 HIE C6 C7 SING N N 8 HIE N1 C7 SING N N 9 HIE C2 C3 SING Y N 10 HIE C2 C1 DOUB Y N 11 HIE O2 C7 DOUB N N 12 HIE N3 C3 SING Y N 13 HIE N3 N4 SING Y N 14 HIE N3 C16 SING Y N 15 HIE C3 C4 DOUB Y N 16 HIE N4 C14 DOUB Y N 17 HIE C10 C11 SING N N 18 HIE C10 C9 SING N N 19 HIE C11 C12 SING N N 20 HIE C11 O3 SING N N 21 HIE C12 C13 SING N N 22 HIE C14 C15 SING Y N 23 HIE C14 C23 SING N N 24 HIE C15 C16 DOUB Y N 25 HIE C15 C20 SING N N 26 HIE C16 C17 SING N N 27 HIE C19 C18 SING N N 28 HIE C19 C20 SING N N 29 HIE C21 C18 SING N N 30 HIE F1 C23 SING N N 31 HIE O1 C20 DOUB N N 32 HIE F2 C23 SING N N 33 HIE F3 C23 SING N N 34 HIE C17 C18 SING N N 35 HIE C18 C22 SING N N 36 HIE C8 H8 SING N N 37 HIE N1 HN1 SING N N 38 HIE N1 HN1A SING N N 39 HIE C2 H2 SING N N 40 HIE N2 HN2 SING N N 41 HIE C4 H4 SING N N 42 HIE C10 H10 SING N N 43 HIE C10 H10A SING N N 44 HIE C11 H11 SING N N 45 HIE C12 H12 SING N N 46 HIE C12 H12A SING N N 47 HIE C13 H13 SING N N 48 HIE C13 H13A SING N N 49 HIE C19 H19 SING N N 50 HIE C19 H19A SING N N 51 HIE C21 H21 SING N N 52 HIE C21 H21A SING N N 53 HIE C21 H21B SING N N 54 HIE C1 H1 SING N N 55 HIE O3 HO3 SING N N 56 HIE C9 H9 SING N N 57 HIE C9 H9A SING N N 58 HIE C17 H17 SING N N 59 HIE C17 H17A SING N N 60 HIE C22 H22 SING N N 61 HIE C22 H22A SING N N 62 HIE C22 H22B SING N N 63 # 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 HIE SMILES ACDLabs 12.01 "FC(F)(F)c2nn(c1c2C(=O)CC(C1)(C)C)c4ccc(C(=O)N)c(NC3CCC(O)CC3)c4" HIE SMILES_CANONICAL CACTVS 3.370 "CC1(C)CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C(N)=O)c(N[C@H]4CC[C@@H](O)CC4)c3" HIE SMILES CACTVS 3.370 "CC1(C)CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C(N)=O)c(N[CH]4CC[CH](O)CC4)c3" HIE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1(Cc2c(c(nn2c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N)C(F)(F)F)C(=O)C1)C" HIE SMILES "OpenEye OEToolkits" 1.7.0 "CC1(Cc2c(c(nn2c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N)C(F)(F)F)C(=O)C1)C" HIE InChI InChI 1.03 "InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14+" HIE InChIKey InChI 1.03 ZFVRYNYOPQZKDG-XBXGTLAGSA-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 HIE "SYSTEMATIC NAME" ACDLabs 12.01 "4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-[(cis-4-hydroxycyclohexyl)amino]benzamide" HIE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HIE "Create component" 2010-09-07 RCSB HIE "Modify aromatic_flag" 2011-06-04 RCSB HIE "Modify descriptor" 2011-06-04 RCSB #