data_E0G
# 
_chem_comp.id                                    E0G 
_chem_comp.name                                  "4-[6,6-dimethyl-4-oxidanylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-oxidanylcyclohexyl)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                     2017-11-20 
_chem_comp.pdbx_modified_date                    2017-11-24 
_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                     E0G 
_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        4NH7 
_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 
E0G C8  C1  C 0 1 N N N 17.051 7.753  14.326 3.720  -0.549 -0.554 C8  E0G 1  
E0G C5  C2  C 0 1 Y N N 18.048 10.013 15.056 2.398  1.404  0.188  C5  E0G 2  
E0G C6  C3  C 0 1 Y N N 18.767 11.165 14.659 2.321  2.728  0.651  C6  E0G 3  
E0G N1  N1  N 0 1 N N N 20.335 12.102 13.044 3.480  4.785  1.279  N1  E0G 4  
E0G C2  C4  C 0 1 Y N N 18.636 12.018 16.920 -0.041 2.486  0.968  C2  E0G 5  
E0G O2  O1  O 0 1 N N N 18.522 10.976 12.311 4.590  3.133  0.292  O2  E0G 6  
E0G N2  N2  N 0 1 N N N 17.759 9.013  14.126 3.621  0.868  -0.194 N2  E0G 7  
E0G N3  N3  N 0 1 Y N N 17.312 10.852 18.600 -1.130 0.396  0.441  N3  E0G 8  
E0G C3  C5  C 0 1 Y N N 17.898 10.908 17.304 0.030  1.173  0.510  C3  E0G 9  
E0G C4  C6  C 0 1 Y N N 17.621 9.895  16.385 1.247  0.633  0.121  C4  E0G 10 
E0G N4  N4  N 0 1 Y N N 17.400 9.686  19.362 -1.239 -0.951 0.818  N4  E0G 11 
E0G C10 C7  C 0 1 N N N 16.820 5.387  13.490 4.019  -2.864 0.338  C10 E0G 12 
E0G C11 C8  C 0 1 N N N 15.319 5.556  13.339 5.211  -3.071 -0.599 C11 E0G 13 
E0G C12 C9  C 0 1 N N N 14.771 6.600  14.303 5.015  -2.236 -1.866 C12 E0G 14 
E0G C13 C10 C 0 1 N N N 15.539 7.941  14.218 4.912  -0.756 -1.491 C13 E0G 15 
E0G C14 C11 C 0 1 Y N N 16.702 9.957  20.452 -2.470 -1.352 0.626  C14 E0G 16 
E0G C15 C12 C 0 1 Y N N 16.174 11.274 20.431 -3.196 -0.268 0.116  C15 E0G 17 
E0G C16 C13 C 0 1 Y N N 16.575 11.809 19.224 -2.324 0.812  0.011  C16 E0G 18 
E0G C19 C14 C 0 1 N N N 15.030 13.480 20.947 -5.099 1.264  -0.527 C19 E0G 19 
E0G C21 C15 C 0 1 N N N 13.663 13.020 18.886 -3.719 1.223  -2.607 C21 E0G 20 
E0G C1  C16 C 0 1 Y N N 19.059 12.146 15.613 1.085  3.255  1.038  C1  E0G 21 
E0G F1  F1  F 0 1 N N N 17.104 7.743  21.124 -2.017 -3.507 1.512  F1  E0G 22 
E0G O1  O2  O 0 1 N N N 14.866 11.547 22.362 -5.335 -1.121 -0.382 O1  E0G 23 
E0G F2  F2  F 0 1 N N N 17.110 9.215  22.611 -4.116 -2.638 1.755  F2  E0G 24 
E0G F3  F3  F 0 1 N N N 15.305 8.684  21.797 -3.397 -3.331 -0.300 F3  E0G 25 
E0G O3  O3  O 0 1 N N N 14.702 4.281  13.595 5.307  -4.453 -0.950 O3  E0G 26 
E0G C7  C17 C 0 1 N N N 19.211 11.401 13.245 3.536  3.557  0.727  C7  E0G 27 
E0G C9  C18 C 0 1 N N N 17.542 6.718  13.325 3.916  -1.384 0.713  C9  E0G 28 
E0G C17 C19 C 0 1 N N N 16.169 13.173 18.752 -2.744 2.162  -0.509 C17 E0G 29 
E0G C18 C20 C 0 1 N N N 14.909 13.723 19.433 -4.028 2.009  -1.331 C18 E0G 30 
E0G C20 C21 C 0 1 N N N 15.333 12.046 21.338 -4.611 -0.154 -0.272 C20 E0G 31 
E0G C22 C22 C 0 1 N N N 14.792 15.213 19.143 -4.554 3.395  -1.707 C22 E0G 32 
E0G C23 C23 C 0 1 N N N 16.552 8.894  21.493 -3.010 -2.732 0.903  C23 E0G 33 
E0G H1  H1  H 0 1 N N N 17.273 7.379  15.336 2.804  -0.861 -1.057 H1  E0G 34 
E0G H2  H2  H 0 1 N N N 20.642 12.298 12.113 4.280  5.331  1.330  H2  E0G 35 
E0G H3  H3  H 0 1 N N N 20.866 12.430 13.825 2.639  5.123  1.626  H3  E0G 36 
E0G H4  H4  H 0 1 N N N 18.879 12.782 17.644 -0.992 2.899  1.269  H4  E0G 37 
E0G H5  H5  H 0 1 N N N 18.652 8.743  13.766 4.410  1.431  -0.224 H5  E0G 38 
E0G H6  H6  H 0 1 N N N 17.076 9.017  16.699 1.298  -0.386 -0.234 H6  E0G 39 
E0G H7  H7  H 0 1 N N N 17.181 4.685  12.724 3.103  -3.176 -0.165 H7  E0G 40 
E0G H8  H8  H 0 1 N N N 17.037 4.982  14.490 4.158  -3.459 1.240  H8  E0G 41 
E0G H9  H9  H 0 1 N N N 15.100 5.877  12.310 6.126  -2.759 -0.097 H9  E0G 42 
E0G H10 H10 H 0 1 N N N 13.713 6.783  14.062 5.864  -2.383 -2.533 H10 E0G 43 
E0G H11 H11 H 0 1 N N N 14.852 6.211  15.329 4.099  -2.547 -2.369 H11 E0G 44 
E0G H12 H12 H 0 1 N N N 15.310 8.419  13.254 4.772  -0.161 -2.393 H12 E0G 45 
E0G H13 H13 H 0 1 N N N 15.204 8.593  15.039 5.827  -0.444 -0.988 H13 E0G 46 
E0G H14 H14 H 0 1 N N N 15.839 14.118 21.333 -5.262 1.772  0.424  H14 E0G 47 
E0G H15 H15 H 0 1 N N N 14.079 13.769 21.417 -6.030 1.235  -1.092 H15 E0G 48 
E0G H16 H16 H 0 1 N N N 12.767 13.422 19.381 -3.334 0.238  -2.343 H16 E0G 49 
E0G H17 H17 H 0 1 N N N 13.591 13.192 17.802 -4.630 1.112  -3.195 H17 E0G 50 
E0G H18 H18 H 0 1 N N N 13.736 11.940 19.082 -2.972 1.760  -3.192 H18 E0G 51 
E0G H19 H19 H 0 1 N N N 19.625 13.018 15.321 1.022  4.273  1.395  H19 E0G 52 
E0G H20 H20 H 0 1 N N N 13.760 4.361  13.506 6.042  -4.658 -1.543 H20 E0G 53 
E0G H21 H21 H 0 1 N N N 18.620 6.560  13.476 4.832  -1.073 1.216  H21 E0G 54 
E0G H22 H22 H 0 1 N N N 17.366 7.095  12.307 3.067  -1.237 1.380  H22 E0G 55 
E0G H23 H23 H 0 1 N N N 16.999 13.868 18.949 -2.927 2.834  0.329  H23 E0G 56 
E0G H24 H24 H 0 1 N N N 15.982 13.122 17.669 -1.955 2.571  -1.140 H24 E0G 57 
E0G H25 H25 H 0 1 N N N 13.890 15.612 19.629 -5.462 3.290  -2.301 H25 E0G 58 
E0G H26 H26 H 0 1 N N N 15.679 15.733 19.533 -4.775 3.958  -0.800 H26 E0G 59 
E0G H27 H27 H 0 1 N N N 14.723 15.371 18.057 -3.799 3.925  -2.288 H27 E0G 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 
E0G O2  C7  DOUB N N 1  
E0G N1  C7  SING N N 2  
E0G C7  C6  SING N N 3  
E0G C9  C10 SING N N 4  
E0G C9  C8  SING N N 5  
E0G C11 C10 SING N N 6  
E0G C11 O3  SING N N 7  
E0G C11 C12 SING N N 8  
E0G N2  C8  SING N N 9  
E0G N2  C5  SING N N 10 
E0G C13 C12 SING N N 11 
E0G C13 C8  SING N N 12 
E0G C6  C5  DOUB Y N 13 
E0G C6  C1  SING Y N 14 
E0G C5  C4  SING Y N 15 
E0G C1  C2  DOUB Y N 16 
E0G C4  C3  DOUB Y N 17 
E0G C2  C3  SING Y N 18 
E0G C3  N3  SING N N 19 
E0G N3  C16 SING Y N 20 
E0G N3  N4  SING Y N 21 
E0G C17 C16 SING N N 22 
E0G C17 C18 SING N N 23 
E0G C21 C18 SING N N 24 
E0G C22 C18 SING N N 25 
E0G C16 C15 DOUB Y N 26 
E0G N4  C14 DOUB Y N 27 
E0G C18 C19 SING N N 28 
E0G C15 C14 SING Y N 29 
E0G C15 C20 SING N N 30 
E0G C14 C23 SING N N 31 
E0G C19 C20 SING N N 32 
E0G F1  C23 SING N N 33 
E0G C20 O1  DOUB N N 34 
E0G C23 F3  SING N N 35 
E0G C23 F2  SING N N 36 
E0G C8  H1  SING N N 37 
E0G N1  H2  SING N N 38 
E0G N1  H3  SING N N 39 
E0G C2  H4  SING N N 40 
E0G N2  H5  SING N N 41 
E0G C4  H6  SING N N 42 
E0G C10 H7  SING N N 43 
E0G C10 H8  SING N N 44 
E0G C11 H9  SING N N 45 
E0G C12 H10 SING N N 46 
E0G C12 H11 SING N N 47 
E0G C13 H12 SING N N 48 
E0G C13 H13 SING N N 49 
E0G C19 H14 SING N N 50 
E0G C19 H15 SING N N 51 
E0G C21 H16 SING N N 52 
E0G C21 H17 SING N N 53 
E0G C21 H18 SING N N 54 
E0G C1  H19 SING N N 55 
E0G O3  H20 SING N N 56 
E0G C9  H21 SING N N 57 
E0G C9  H22 SING N N 58 
E0G C17 H23 SING N N 59 
E0G C17 H24 SING N N 60 
E0G C22 H25 SING N N 61 
E0G C22 H26 SING N N 62 
E0G C22 H27 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 
E0G 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-" 
E0G InChIKey         InChI                1.03  ZFVRYNYOPQZKDG-MQMHXKEQSA-N                                                                                                                                                                  
E0G SMILES_CANONICAL CACTVS               3.385 "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"                                                                                                                  
E0G SMILES           CACTVS               3.385 "CC1(C)CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C(N)=O)c(N[CH]4CC[CH](O)CC4)c3"                                                                                                                      
E0G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(Cc2c(c(nn2c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N)C(F)(F)F)C(=O)C1)C"                                                                                                                            
E0G SMILES           "OpenEye OEToolkits" 2.0.6 "CC1(Cc2c(c(nn2c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N)C(F)(F)F)C(=O)C1)C"                                                                                                                            
# 
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 
E0G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[6,6-dimethyl-4-oxidanylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-oxidanylcyclohexyl)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 
E0G "Create component" 2017-11-20 RCSB 
E0G "Initial release"  2017-11-29 RCSB 
# 
