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 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 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 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" CT7 InChI InChI 1.03 "InChI=1S/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 1.03 LVNXHNRYPADEAD-UHFFFAOYSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CT7 "Create component" 2005-01-13 RCSB CT7 "Modify descriptor" 2011-06-04 RCSB #