data_FRV
# 
_chem_comp.id                                    FRV 
_chem_comp.name                                  4-{[4-(1-CYCLOPROPYL-2-METHYL-1H-IMIDAZOL-5-YL)PYRIMIDIN-2-YL]AMINO}-N-METHYLBENZENESULFONAMIDE 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C18 H20 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                     2008-08-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        384.455 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FRV 
_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        2W06 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
FRV C13  C13  C 0 1 Y N N 3.580  28.773 8.069  3.580  28.773 8.069  C13  FRV 1  
FRV N21  N21  N 0 1 Y N N -1.465 29.798 10.610 -1.465 29.798 10.610 N21  FRV 2  
FRV C25  C25  C 0 1 N N N -2.674 30.674 10.788 -2.674 30.674 10.788 C25  FRV 3  
FRV C22  C22  C 0 1 Y N N -1.390 28.564 11.268 -1.390 28.564 11.268 C22  FRV 4  
FRV C28  C28  C 0 1 N N N -2.439 27.955 12.184 -2.439 27.955 12.184 C28  FRV 5  
FRV C26  C26  C 0 1 N N N -3.323 31.201 9.500  -3.323 31.201 9.500  C26  FRV 6  
FRV C6   C6   C 0 1 Y N N -0.059 32.263 8.901  -0.059 32.263 8.901  C6   FRV 7  
FRV C1   C1   C 0 1 Y N N 0.334  30.919 9.005  0.334  30.919 9.005  C1   FRV 8  
FRV C20  C20  C 0 1 Y N N -0.263 29.910 9.901  -0.263 29.910 9.901  C20  FRV 9  
FRV C24  C24  C 0 1 Y N N 0.434  28.737 10.168 0.434  28.737 10.168 C24  FRV 10 
FRV C5   C5   C 0 1 Y N N 0.646  33.106 8.000  0.646  33.106 8.000  C5   FRV 11 
FRV C8   C8   C 0 1 Y N N 3.829  29.584 6.905  3.829  29.584 6.905  C8   FRV 12 
FRV C3   C3   C 0 1 Y N N 2.066  31.300 7.362  2.066  31.300 7.362  C3   FRV 13 
FRV N2   N2   N 0 1 Y N N 1.378  30.503 8.234  1.378  30.503 8.234  N2   FRV 14 
FRV C16  C16  C 0 1 N N N 4.584  23.868 7.749  4.584  23.868 7.749  C16  FRV 15 
FRV C9   C9   C 0 1 Y N N 4.857  29.199 6.027  4.857  29.199 6.027  C9   FRV 16 
FRV C10  C10  C 0 1 Y N N 5.639  28.053 6.275  5.639  28.053 6.275  C10  FRV 17 
FRV C11  C11  C 0 1 Y N N 5.401  27.270 7.412  5.401  27.270 7.412  C11  FRV 18 
FRV O30  O30  O 0 1 N N N 7.507  26.277 8.510  7.507  26.277 8.510  O30  FRV 19 
FRV S14  S14  S 0 1 N N N 6.372  25.875 7.703  6.372  25.875 7.703  S14  FRV 20 
FRV O29  O29  O 0 1 N N N 6.832  25.328 6.447  6.832  25.328 6.447  O29  FRV 21 
FRV N15  N15  N 0 1 N N N 5.452  24.648 8.596  5.452  24.648 8.596  N15  FRV 22 
FRV C12  C12  C 0 1 Y N N 4.362  27.627 8.317  4.362  27.627 8.317  C12  FRV 23 
FRV N7   N7   N 0 1 N N N 3.080  30.747 6.646  3.080  30.747 6.646  N7   FRV 24 
FRV N4   N4   N 0 1 Y N N 1.673  32.592 7.277  1.673  32.592 7.277  N4   FRV 25 
FRV N23  N23  N 0 1 Y N N -0.278 27.956 10.997 -0.278 27.956 10.997 N23  FRV 26 
FRV C30  C30  C 0 1 N N N -2.932 32.145 10.642 -2.932 32.145 10.642 C30  FRV 27 
FRV H6   H6   H 0 1 N N N -0.878 32.647 9.492  -0.878 32.647 9.492  H6   FRV 28 
FRV H7   H7   H 0 1 N N N 3.331  31.239 5.812  3.331  31.239 5.812  H7   FRV 29 
FRV H5   H5   H 0 1 N N N 0.368  34.144 7.892  0.368  34.144 7.892  H5   FRV 30 
FRV H9   H9   H 0 1 N N N 5.051  29.793 5.146  5.051  29.792 5.146  H9   FRV 31 
FRV H13  H13  H 0 1 N N N 2.791  29.044 8.755  2.791  29.044 8.755  H13  FRV 32 
FRV H10  H10  H 0 1 N N N 6.424  27.778 5.586  6.424  27.778 5.586  H10  FRV 33 
FRV H12  H12  H 0 1 N N N 4.173  27.021 9.191  4.173  27.021 9.191  H12  FRV 34 
FRV H15  H15  H 0 1 N N N 6.101  24.028 9.037  6.101  24.028 9.037  H15  FRV 35 
FRV H161 H161 H 0 0 N N N 3.639  23.669 8.275  3.639  23.669 8.275  H161 FRV 36 
FRV H162 H162 H 0 0 N N N 4.378  24.425 6.823  4.378  24.425 6.823  H162 FRV 37 
FRV H163 H163 H 0 0 N N N 5.073  22.914 7.502  5.073  22.914 7.502  H163 FRV 38 
FRV H24  H24  H 0 1 N N N 1.406  28.490 9.767  1.406  28.490 9.767  H24  FRV 39 
FRV H25  H25  H 0 1 N N N -2.850 30.050 11.676 -2.851 30.050 11.676 H25  FRV 40 
FRV H281 H281 H 0 0 N N N -2.010 27.808 13.186 -2.010 27.808 13.186 H281 FRV 41 
FRV H282 H282 H 0 0 N N N -3.304 28.631 12.251 -3.304 28.631 12.251 H282 FRV 42 
FRV H283 H283 H 0 0 N N N -2.762 26.985 11.778 -2.762 26.985 11.778 H283 FRV 43 
FRV H261 H261 H 0 0 N N N -3.005 31.154 8.448  -3.005 31.154 8.448  H261 FRV 44 
FRV H262 H262 H 0 0 N N N -4.228 30.986 8.913  -4.228 30.986 8.913  H262 FRV 45 
FRV H301 H301 H 0 0 N N N -3.549 32.825 11.248 -3.549 32.825 11.248 H301 FRV 46 
FRV H302 H302 H 0 0 N N N -2.329 33.061 10.732 -2.329 33.061 10.733 H302 FRV 47 
# 
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 
FRV C1  N2   SING N N 1  
FRV C1  C6   DOUB Y N 2  
FRV C1  C20  SING N N 3  
FRV N2  C3   DOUB N N 4  
FRV C3  N4   SING N N 5  
FRV C3  N7   SING N N 6  
FRV N4  C5   DOUB Y N 7  
FRV C5  C6   SING N N 8  
FRV N7  C8   SING N N 9  
FRV C8  C9   SING N N 10 
FRV C8  C13  DOUB N N 11 
FRV C9  C10  DOUB N N 12 
FRV C10 C11  SING N N 13 
FRV C11 C12  DOUB N N 14 
FRV C11 S14  SING N N 15 
FRV C12 C13  SING Y N 16 
FRV S14 N15  SING Y N 17 
FRV S14 O29  DOUB N N 18 
FRV S14 O30  DOUB Y N 19 
FRV N15 C16  SING Y N 20 
FRV C20 N21  SING N N 21 
FRV C20 C24  DOUB Y N 22 
FRV N21 C22  SING N N 23 
FRV N21 C25  SING Y N 24 
FRV C22 N23  DOUB Y N 25 
FRV C22 C28  SING Y N 26 
FRV N23 C24  SING N N 27 
FRV C25 C26  SING Y N 28 
FRV C25 C30  SING N N 29 
FRV C26 C30  SING N N 30 
FRV C6  H6   SING N N 31 
FRV N7  H7   SING Y N 32 
FRV C5  H5   SING N N 33 
FRV C9  H9   SING Y N 34 
FRV C13 H13  SING N N 35 
FRV C10 H10  SING Y N 36 
FRV C12 H12  SING N N 37 
FRV N15 H15  SING N N 38 
FRV C16 H161 SING N N 39 
FRV C16 H162 SING N N 40 
FRV C16 H163 SING N N 41 
FRV C24 H24  SING N N 42 
FRV C25 H25  SING Y N 43 
FRV C28 H281 SING N N 44 
FRV C28 H282 SING N N 45 
FRV C28 H283 SING N N 46 
FRV C26 H261 SING Y N 47 
FRV C26 H262 SING Y N 48 
FRV C30 H301 SING N N 49 
FRV C30 H302 SING N N 50 
# 
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 
FRV SMILES           ACDLabs              10.04 O=S(=O)(NC)c1ccc(cc1)Nc2nccc(n2)c3cnc(n3C4CC4)C                                                                                                           
FRV InChI            InChI                1.02b InChI=1/C18H20N6O2S/c1-12-21-11-17(24(12)14-5-6-14)16-9-10-20-18(23-16)22-13-3-7-15(8-4-13)27(25,26)19-2/h3-4,7-11,14,19H,5-6H2,1-2H3,(H,20,22,23)/f/h22H 
FRV InChIKey         InChI                1.02b MZWCVBFANHIPTJ-QWOVJGMICM                                                                                                                                 
FRV SMILES_CANONICAL CACTVS               3.341 CN[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C4CC4)cc1                                                                                                         
FRV SMILES           CACTVS               3.341 CN[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C4CC4)cc1                                                                                                         
FRV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ncc(n1C2CC2)c3ccnc(n3)Nc4ccc(cc4)S(=O)(=O)NC                                                                                                           
FRV SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ncc(n1C2CC2)c3ccnc(n3)Nc4ccc(cc4)S(=O)(=O)NC                                                                                                           
# 
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 
FRV "SYSTEMATIC NAME" ACDLabs              10.04 4-{[4-(1-cyclopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide 
FRV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[[4-(3-cyclopropyl-2-methyl-imidazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-benzenesulfonamide   
# 
