data_CT9
# 
_chem_comp.id                                    CT9 
_chem_comp.name                                  4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H33 N7 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-01-17 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        471.619 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CT9 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1Y91 
_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 
CT9 N8   N8   N 0 1 N N N -2.688 61.965 14.051 -3.531 0.603  -7.549 N8   CT9 1  
CT9 C61  C61  C 0 1 N N N 5.768  58.048 5.913  -1.770 -2.522 5.984  C61  CT9 2  
CT9 S1   S1   S 0 1 N N N 7.020  60.279 6.619  -0.227 -0.301 5.950  S1   CT9 3  
CT9 N6   N6   N 0 1 N N N 6.279  58.886 7.002  -1.637 -1.098 6.299  N6   CT9 4  
CT9 C62  C62  C 0 1 N N N 6.104  58.452 8.393  -2.750 -0.378 6.922  C62  CT9 5  
CT9 O2   O2   O 0 1 N N N 7.614  60.077 5.287  0.775  -1.305 5.878  O2   CT9 6  
CT9 C4   C4   C 0 1 N N N -2.405 62.252 12.629 -2.386 -0.182 -7.070 C4   CT9 7  
CT9 C5   C5   C 0 1 N N N -1.114 63.073 12.524 -2.858 -1.174 -6.005 C5   CT9 8  
CT9 C6   C6   C 0 1 N N N -0.783 63.333 11.065 -1.666 -1.992 -5.506 C6   CT9 9  
CT9 C3   C3   C 0 1 N N N -2.251 60.932 11.863 -1.341 0.756  -6.465 C3   CT9 10 
CT9 C2   C2   C 0 1 N N N -1.891 61.220 10.406 -0.148 -0.062 -5.967 C2   CT9 11 
CT9 C1   C1   C 0 1 N N N -0.590 62.009 10.356 -0.620 -1.053 -4.901 C1   CT9 12 
CT9 N7   N7   N 0 1 N N N -0.404 62.344 8.968  -1.213 -0.321 -3.780 N7   CT9 13 
CT9 C7   C7   C 0 1 Y N N 0.169  63.427 8.418  -0.418 0.083  -2.720 C7   CT9 14 
CT9 C8   C8   C 0 1 Y N N 1.349  63.366 7.690  -0.988 0.785  -1.646 C8   CT9 15 
CT9 N1   N1   N 0 1 Y N N -0.494 64.577 8.514  0.874  -0.192 -2.722 N1   CT9 16 
CT9 C10  C10  C 0 1 Y N N 0.009  65.657 7.942  1.663  0.193  -1.709 C10  CT9 17 
CT9 C11  C11  C 0 1 Y N N -0.519 66.920 7.965  3.019  0.031  -1.463 C11  CT9 18 
CT9 C20  C20  C 0 1 N N N -1.787 67.304 8.615  4.009  -0.664 -2.360 C20  CT9 19 
CT9 C21  C21  C 0 1 N N N -1.794 67.671 10.074 5.101  0.321  -2.777 C21  CT9 20 
CT9 C22  C22  C 0 1 N N N -2.975 66.494 8.240  4.641  -1.838 -1.609 C22  CT9 21 
CT9 C12  C12  C 0 1 Y N N 0.363  67.687 7.221  3.300  0.632  -0.242 C12  CT9 22 
CT9 N2   N2   N 0 1 Y N N 1.121  65.648 7.239  1.143  0.875  -0.640 N2   CT9 23 
CT9 N3   N3   N 0 1 Y N N 1.361  66.878 6.789  2.192  1.134  0.249  N3   CT9 24 
CT9 C9   C9   C 0 1 Y N N 1.839  64.533 7.095  -0.194 1.178  -0.608 C9   CT9 25 
CT9 N5   N5   N 0 1 N N N 2.999  64.579 6.382  -0.730 1.870  0.459  N5   CT9 26 
CT9 C13  C13  C 0 1 Y N N 3.916  63.598 6.415  -0.611 1.358  1.754  C13  CT9 27 
CT9 C18  C18  C 0 1 Y N N 4.202  62.975 7.643  -1.016 2.118  2.843  C18  CT9 28 
CT9 C17  C17  C 0 1 Y N N 5.156  61.977 7.672  -0.898 1.609  4.121  C17  CT9 29 
CT9 C14  C14  C 0 1 Y N N 4.583  63.214 5.233  -0.093 0.084  1.954  C14  CT9 30 
CT9 C15  C15  C 0 1 Y N N 5.537  62.200 5.291  0.028  -0.415 3.236  C15  CT9 31 
CT9 C16  C16  C 0 1 Y N N 5.818  61.593 6.501  -0.377 0.344  4.318  C16  CT9 32 
CT9 O3   O3   O 0 1 N N N 7.937  60.700 7.669  -0.200 0.828  6.811  O3   CT9 33 
CT9 HN81 1HN8 H 0 0 N N N -2.722 62.813 14.617 -3.175 1.240  -8.246 HN81 CT9 34 
CT9 HN82 2HN8 H 0 0 N N N -3.547 61.419 14.121 -4.143 -0.038 -8.030 HN82 CT9 35 
CT9 H611 1H61 H 0 0 N N N 6.597  57.834 5.199  -2.759 -2.869 6.283  H611 CT9 36 
CT9 H612 2H61 H 0 0 N N N 5.259  57.091 6.176  -1.641 -2.671 4.912  H612 CT9 37 
CT9 H613 3H61 H 0 0 N N N 5.088  58.658 5.274  -1.009 -3.086 6.523  H613 CT9 38 
CT9 H621 1H62 H 0 0 N N N 6.531  57.428 8.502  -2.467 0.662  7.079  H621 CT9 39 
CT9 H622 2H62 H 0 0 N N N 6.493  59.089 9.221  -3.622 -0.423 6.269  H622 CT9 40 
CT9 H623 3H62 H 0 0 N N N 5.020  58.259 8.571  -2.990 -0.838 7.880  H623 CT9 41 
CT9 H4   H4   H 0 1 N N N -3.247 62.834 12.187 -1.946 -0.727 -7.905 H4   CT9 42 
CT9 H51  1H5  H 0 1 N N N -0.267 62.591 13.066 -3.603 -1.843 -6.436 H51  CT9 43 
CT9 H52  2H5  H 0 1 N N N -1.169 64.017 13.115 -3.299 -0.628 -5.171 H52  CT9 44 
CT9 H61  1H6  H 0 1 N N N 0.094  64.010 10.944 -1.225 -2.538 -6.341 H61  CT9 45 
CT9 H62  2H6  H 0 1 N N N -1.546 63.974 10.565 -2.002 -2.699 -4.748 H62  CT9 46 
CT9 H31  1H3  H 0 1 N N N -3.156 60.287 11.952 -1.005 1.463  -7.224 H31  CT9 47 
CT9 H32  2H3  H 0 1 N N N -1.517 60.248 12.349 -1.782 1.301  -5.631 H32  CT9 48 
CT9 H21  1H2  H 0 1 N N N -2.717 61.732 9.860  0.596  0.606  -5.536 H21  CT9 49 
CT9 H22  2H2  H 0 1 N N N -1.846 60.292 9.790  0.292  -0.607 -6.801 H22  CT9 50 
CT9 H1   H1   H 0 1 N N N 0.248  61.431 10.811 0.229  -1.637 -4.546 H1   CT9 51 
CT9 HN7  HN7  H 0 1 N N N -1.335 62.295 8.554  -2.161 -0.118 -3.780 HN7  CT9 52 
CT9 H8   H8   H 0 1 N N N 1.887  62.409 7.586  -2.044 1.012  -1.641 H8   CT9 53 
CT9 H20  H20  H 0 1 N N N -1.885 68.300 8.124  3.496  -1.035 -3.248 H20  CT9 54 
CT9 H211 1H21 H 0 0 N N N -1.050 68.485 10.239 5.818  -0.181 -3.426 H211 CT9 55 
CT9 H212 2H21 H 0 0 N N N -2.752 67.961 10.565 4.651  1.157  -3.312 H212 CT9 56 
CT9 H213 3H21 H 0 0 N N N -1.338 66.834 10.653 5.614  0.692  -1.890 H213 CT9 57 
CT9 H221 1H22 H 0 0 N N N -2.769 65.413 8.417  5.154  -1.467 -0.721 H221 CT9 58 
CT9 H222 2H22 H 0 0 N N N -3.933 66.784 8.731  3.863  -2.541 -1.312 H222 CT9 59 
CT9 H223 3H22 H 0 0 N N N -3.101 66.494 7.132  5.357  -2.341 -2.258 H223 CT9 60 
CT9 H12  H12  H 0 1 N N N 0.284  68.766 7.007  4.272  0.678  0.225  H12  CT9 61 
CT9 HN5  HN5  H 0 1 N N N 3.473  65.449 6.626  -1.188 2.712  0.310  HN5  CT9 62 
CT9 H18  H18  H 0 1 N N N 3.684  63.266 8.573  -1.424 3.107  2.691  H18  CT9 63 
CT9 H17  H17  H 0 1 N N N 5.390  61.486 8.632  -1.213 2.200  4.969  H17  CT9 64 
CT9 H14  H14  H 0 1 N N N 4.360  63.703 4.270  0.222  -0.509 1.110  H14  CT9 65 
CT9 H15  H15  H 0 1 N N N 6.069  61.878 4.380  0.435  -1.403 3.393  H15  CT9 66 
# 
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 
CT9 N8  C4   SING N N 1  
CT9 N8  HN81 SING N N 2  
CT9 N8  HN82 SING N N 3  
CT9 C61 N6   SING N N 4  
CT9 C61 H611 SING N N 5  
CT9 C61 H612 SING N N 6  
CT9 C61 H613 SING N N 7  
CT9 S1  N6   SING N N 8  
CT9 S1  O2   DOUB N N 9  
CT9 S1  C16  SING N N 10 
CT9 S1  O3   DOUB N N 11 
CT9 N6  C62  SING N N 12 
CT9 C62 H621 SING N N 13 
CT9 C62 H622 SING N N 14 
CT9 C62 H623 SING N N 15 
CT9 C4  C5   SING N N 16 
CT9 C4  C3   SING N N 17 
CT9 C4  H4   SING N N 18 
CT9 C5  C6   SING N N 19 
CT9 C5  H51  SING N N 20 
CT9 C5  H52  SING N N 21 
CT9 C6  C1   SING N N 22 
CT9 C6  H61  SING N N 23 
CT9 C6  H62  SING N N 24 
CT9 C3  C2   SING N N 25 
CT9 C3  H31  SING N N 26 
CT9 C3  H32  SING N N 27 
CT9 C2  C1   SING N N 28 
CT9 C2  H21  SING N N 29 
CT9 C2  H22  SING N N 30 
CT9 C1  N7   SING N N 31 
CT9 C1  H1   SING N N 32 
CT9 N7  C7   SING N N 33 
CT9 N7  HN7  SING N N 34 
CT9 C7  C8   SING Y N 35 
CT9 C7  N1   DOUB Y N 36 
CT9 C8  C9   DOUB Y N 37 
CT9 C8  H8   SING N N 38 
CT9 N1  C10  SING Y N 39 
CT9 C10 C11  DOUB Y N 40 
CT9 C10 N2   SING Y N 41 
CT9 C11 C20  SING N N 42 
CT9 C11 C12  SING Y N 43 
CT9 C20 C21  SING N N 44 
CT9 C20 C22  SING N N 45 
CT9 C20 H20  SING N N 46 
CT9 C21 H211 SING N N 47 
CT9 C21 H212 SING N N 48 
CT9 C21 H213 SING N N 49 
CT9 C22 H221 SING N N 50 
CT9 C22 H222 SING N N 51 
CT9 C22 H223 SING N N 52 
CT9 C12 N3   DOUB Y N 53 
CT9 C12 H12  SING N N 54 
CT9 N2  N3   SING Y N 55 
CT9 N2  C9   SING Y N 56 
CT9 C9  N5   SING N N 57 
CT9 N5  C13  SING N N 58 
CT9 N5  HN5  SING N N 59 
CT9 C13 C18  DOUB Y N 60 
CT9 C13 C14  SING Y N 61 
CT9 C18 C17  SING Y N 62 
CT9 C18 H18  SING N N 63 
CT9 C17 C16  DOUB Y N 64 
CT9 C17 H17  SING N N 65 
CT9 C14 C15  DOUB Y N 66 
CT9 C14 H14  SING N N 67 
CT9 C15 C16  SING Y N 68 
CT9 C15 H15  SING N N 69 
# 
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 
CT9 SMILES           ACDLabs              10.04 O=S(=O)(N(C)C)c1ccc(cc1)Nc2cc(nc3c(cnn23)C(C)C)NC4CCC(N)CC4                                                                                                                   
CT9 InChI            InChI                1.02b InChI=1/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)/t16-,17-/f/h26H 
CT9 InChIKey         InChI                1.02b MDIWBYRNTPTYQI-CGRLJSMZDD                                                                                                                                                     
CT9 SMILES_CANONICAL CACTVS               3.341 CC(C)c1cnn2c(Nc3ccc(cc3)[S](=O)(=O)N(C)C)cc(N[C@H]4CC[C@H](N)CC4)nc12                                                                                                         
CT9 SMILES           CACTVS               3.341 CC(C)c1cnn2c(Nc3ccc(cc3)[S](=O)(=O)N(C)C)cc(N[CH]4CC[CH](N)CC4)nc12                                                                                                           
CT9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)c1cnn2c1nc(cc2Nc3ccc(cc3)S(=O)(=O)N(C)C)NC4CCC(CC4)N                                                                                                                     
CT9 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)c1cnn2c1nc(cc2Nc3ccc(cc3)S(=O)(=O)N(C)C)NC4CCC(CC4)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 
CT9 "SYSTEMATIC NAME" ACDLabs              10.04 4-({5-[(trans-4-aminocyclohexyl)amino]-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzenesulfonamide 
CT9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[[5-[(4-aminocyclohexyl)amino]-3-propan-2-yl-pyrazolo[5,1-b]pyrimidin-7-yl]amino]-N,N-dimethyl-benzenesulfonamide         
# 
