data_CT7
# 
_chem_comp.id                                    CT7 
_chem_comp.name                                  (5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFONYLPHENYL)AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H11 Cl N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-01-13 
_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                        322.770 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CT7 
_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        1Y8Y 
_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 
CT7 O3   O3   O  0 1 N N N 18.987 24.495 29.948 -0.181 -1.995 4.440  O3   CT7 1  
CT7 S1   S1   S  0 1 N N N 19.496 24.901 28.621 -0.152 -0.586 4.627  S1   CT7 2  
CT7 O2   O2   O  0 1 N N N 18.420 25.472 27.847 -1.158 0.098  5.360  O2   CT7 3  
CT7 C16  C16  C  0 1 Y N N 20.754 26.082 28.821 -0.372 0.029  2.991  C16  CT7 4  
CT7 C15  C15  C  0 1 Y N N 20.959 26.627 30.105 -0.935 1.277  2.794  C15  CT7 5  
CT7 C17  C17  C  0 1 Y N N 21.444 26.496 27.667 0.012  -0.737 1.907  C17  CT7 6  
CT7 C18  C18  C  0 1 Y N N 22.430 27.444 27.840 -0.159 -0.257 0.624  C18  CT7 7  
CT7 C14  C14  C  0 1 Y N N 21.948 27.578 30.264 -1.104 1.765  1.514  C14  CT7 8  
CT7 C13  C13  C  0 1 Y N N 22.690 27.987 29.113 -0.719 0.997  0.422  C13  CT7 9  
CT7 N5   N5   N  0 1 N N N 23.635 28.974 29.262 -0.895 1.485  -0.874 N5   CT7 10 
CT7 C9   C9   C  0 1 Y N N 24.757 29.090 28.514 -0.382 0.789  -1.949 C9   CT7 11 
CT7 N2   N2   N  0 1 Y N N 25.362 30.301 28.437 0.959  0.520  -2.028 N2   CT7 12 
CT7 C10  C10  C  0 1 Y N N 26.485 30.455 27.710 1.450  -0.176 -3.101 C10  CT7 13 
CT7 N1   N1   N  0 1 Y N N 27.044 29.405 27.017 0.631  -0.590 -4.079 N1   CT7 14 
CT7 C11  C11  C  0 1 Y N N 25.889 32.408 28.547 3.133  0.323  -1.709 C11  CT7 15 
CT7 N3   N3   N  0 1 Y N N 24.988 31.452 28.948 2.033  0.809  -1.181 N3   CT7 16 
CT7 C8   C8   C  0 1 Y N N 25.360 27.986 27.900 -1.204 0.360  -2.955 C8   CT7 17 
CT7 C7   C7   C  0 1 Y N N 26.523 28.172 27.140 -0.660 -0.342 -4.032 C7   CT7 18 
CT7 CL1  CL1  CL 0 0 N N N 27.196 26.994 26.387 -1.692 -0.891 -5.315 CL1  CT7 19 
CT7 C12  C12  C  0 1 Y N N 26.866 31.779 27.765 2.819  -0.301 -2.908 C12  CT7 20 
CT7 C20  C20  C  0 1 N N N 20.079 23.329 27.961 1.508  -0.005 5.068  C20  CT7 21 
CT7 H15  H15  H  0 1 N N N 20.354 26.314 30.973 -1.234 1.874  3.643  H15  CT7 22 
CT7 H17  H17  H  0 1 N N N 21.221 26.093 26.665 0.448  -1.713 2.065  H17  CT7 23 
CT7 H18  H18  H  0 1 N N N 23.011 27.768 26.960 0.141  -0.857 -0.222 H18  CT7 24 
CT7 H14  H14  H  0 1 N N N 22.137 27.993 31.268 -1.540 2.741  1.360  H14  CT7 25 
CT7 HN5  HN5  H  0 1 N N N 23.932 28.952 30.237 -1.377 2.314  -1.019 HN5  CT7 26 
CT7 H11  H11  H  0 1 N N N 25.838 33.479 28.805 4.121  0.396  -1.279 H11  CT7 27 
CT7 H8   H8   H  0 1 N N N 24.923 26.980 28.014 -2.264 0.563  -2.916 H8   CT7 28 
CT7 H12  H12  H  0 1 N N N 27.752 32.233 27.291 3.514  -0.796 -3.570 H12  CT7 29 
CT7 H201 1H20 H  0 0 N N N 19.324 22.509 27.950 1.753  -0.334 6.078  H201 CT7 30 
CT7 H202 2H20 H  0 0 N N N 20.463 23.635 26.960 2.235  -0.414 4.366  H202 CT7 31 
CT7 H203 3H20 H  0 0 N N N 20.810 22.785 28.604 1.535  1.083  5.025  H203 CT7 32 
# 
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 
CT7 O3  S1   DOUB N N 1  
CT7 S1  O2   DOUB N N 2  
CT7 S1  C16  SING N N 3  
CT7 S1  C20  SING N N 4  
CT7 C16 C15  DOUB Y N 5  
CT7 C16 C17  SING Y N 6  
CT7 C15 C14  SING Y N 7  
CT7 C15 H15  SING N N 8  
CT7 C17 C18  DOUB Y N 9  
CT7 C17 H17  SING N N 10 
CT7 C18 C13  SING Y N 11 
CT7 C18 H18  SING N N 12 
CT7 C14 C13  DOUB Y N 13 
CT7 C14 H14  SING N N 14 
CT7 C13 N5   SING N N 15 
CT7 N5  C9   SING N N 16 
CT7 N5  HN5  SING N N 17 
CT7 C9  N2   SING Y N 18 
CT7 C9  C8   DOUB Y N 19 
CT7 N2  C10  SING Y N 20 
CT7 N2  N3   SING Y N 21 
CT7 C10 N1   SING Y N 22 
CT7 C10 C12  DOUB Y N 23 
CT7 N1  C7   DOUB Y N 24 
CT7 C11 N3   DOUB Y N 25 
CT7 C11 C12  SING Y N 26 
CT7 C11 H11  SING N N 27 
CT7 C8  C7   SING Y N 28 
CT7 C8  H8   SING N N 29 
CT7 C7  CL1  SING N N 30 
CT7 C12 H12  SING N N 31 
CT7 C20 H201 SING N N 32 
CT7 C20 H202 SING N N 33 
CT7 C20 H203 SING N N 34 
# 
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 
CT7 SMILES           ACDLabs              10.04 O=S(=O)(c1ccc(cc1)Nc3cc(Cl)nc2ccnn23)C                                                             
CT7 InChI            InChI                1.02b InChI=1/C13H11ClN4O2S/c1-21(19,20)10-4-2-9(3-5-10)16-13-8-11(14)17-12-6-7-15-18(12)13/h2-8,16H,1H3 
CT7 InChIKey         InChI                1.02b LVNXHNRYPADEAD-UHFFFAOYAJ                                                                          
CT7 SMILES_CANONICAL CACTVS               3.341 C[S](=O)(=O)c1ccc(Nc2cc(Cl)nc3ccnn23)cc1                                                           
CT7 SMILES           CACTVS               3.341 C[S](=O)(=O)c1ccc(Nc2cc(Cl)nc3ccnn23)cc1                                                           
CT7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CS(=O)(=O)c1ccc(cc1)Nc2cc(nc3n2ncc3)Cl                                                             
CT7 SMILES           "OpenEye OEToolkits" 1.5.0 CS(=O)(=O)c1ccc(cc1)Nc2cc(nc3n2ncc3)Cl                                                             
# 
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 
CT7 "SYSTEMATIC NAME" ACDLabs              10.04 5-chloro-N-[4-(methylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine 
CT7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-chloro-N-(4-methylsulfonylphenyl)pyrazolo[5,1-b]pyrimidin-7-amine   
# 
