data_6TE
# 
_chem_comp.id                                    6TE 
_chem_comp.name                                  "~{N}-[3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H17 N5 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-06-20 
_chem_comp.pdbx_modified_date                    2016-11-04 
_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                        295.361 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6TE 
_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        5KHX 
_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 
6TE N3  N1  N 0 1 Y N N 13.957 16.309 -13.234 1.950  -1.303 -0.648 N3  6TE 1  
6TE C4  C1  C 0 1 N N N 9.945  13.711 -16.403 -2.094 -0.033 -0.436 C4  6TE 2  
6TE N2  N2  N 0 1 N N N 10.177 13.321 -17.777 -3.068 0.170  0.639  N2  6TE 3  
6TE C7  C2  C 0 1 Y N N 12.745 15.661 -13.290 2.167  -0.043 -0.281 C7  6TE 4  
6TE C6  C3  C 0 1 N N N 8.574  14.843 -19.148 -4.856 -1.795 -0.049 C6  6TE 5  
6TE C9  C4  C 0 1 Y N N 12.653 15.810 -10.884 4.417  -0.708 0.303  C9  6TE 6  
6TE C8  C5  C 0 1 Y N N 14.422 16.656 -11.996 2.901  -2.215 -0.549 C8  6TE 7  
6TE N5  N3  N 0 1 Y N N 11.845 15.440 -9.819  5.545  -0.126 0.811  N5  6TE 8  
6TE C1  C6  C 0 1 N N N 13.274 15.442 -15.685 1.611  2.048  -1.200 C1  6TE 9  
6TE N1  N4  N 0 1 N N N 12.333 15.296 -14.563 1.168  0.908  -0.386 N1  6TE 10 
6TE C2  C7  C 0 1 N N N 11.028 14.726 -14.811 -0.064 0.320  -0.928 C2  6TE 11 
6TE C3  C8  C 0 1 N N N 10.266 15.201 -16.076 -0.766 -0.643 0.042  C3  6TE 12 
6TE C5  C9  C 0 1 N N N 10.984 13.260 -15.340 -1.294 1.232  -0.789 C5  6TE 13 
6TE S1  S1  S 0 1 N N N 8.969  13.244 -18.879 -4.684 -0.032 0.341  S1  6TE 14 
6TE O1  O1  O 0 1 N N N 7.839  12.625 -18.287 -5.310 0.267  1.582  O1  6TE 15 
6TE O2  O2  O 0 1 N N N 9.544  12.705 -20.059 -4.930 0.760  -0.813 O2  6TE 16 
6TE N4  N5  N 0 1 Y N N 13.865 16.454 -10.785 4.102  -1.942 -0.090 N4  6TE 17 
6TE C10 C10 C 0 1 Y N N 12.025 15.386 -12.098 3.435  0.296  0.216  C10 6TE 18 
6TE C11 C11 C 0 1 Y N N 10.809 14.736 -11.713 4.060  1.522  0.709  C11 6TE 19 
6TE C12 C12 C 0 1 Y N N 10.720 14.777 -10.338 5.320  1.206  1.049  C12 6TE 20 
6TE H2  H1  H 0 1 N N N 8.927  13.460 -16.072 -2.520 -0.538 -1.303 H2  6TE 21 
6TE H11 H2  H 0 1 N N N 10.846 13.969 -18.142 -2.766 0.423  1.526  H11 6TE 22 
6TE H12 H3  H 0 1 N N N 7.759  14.901 -19.885 -4.521 -2.390 0.801  H12 6TE 23 
6TE H13 H4  H 0 1 N N N 8.248  15.304 -18.204 -5.901 -2.021 -0.261 H13 6TE 24 
6TE H14 H5  H 0 1 N N N 9.455  15.378 -19.532 -4.248 -2.035 -0.922 H14 6TE 25 
6TE H15 H6  H 0 1 N N N 15.374 17.166 -11.987 2.682  -3.226 -0.858 H15 6TE 26 
6TE H3  H7  H 0 1 N N N 12.030 15.614 -8.852  6.382  -0.587 0.979  H3  6TE 27 
6TE H4  H8  H 0 1 N N N 12.790 15.110 -16.615 1.970  1.689  -2.164 H4  6TE 28 
6TE H5  H9  H 0 1 N N N 13.568 16.497 -15.782 0.775  2.730  -1.355 H5  6TE 29 
6TE H6  H10 H 0 1 N N N 14.167 14.828 -15.497 2.416  2.572  -0.684 H6  6TE 30 
6TE H1  H11 H 0 1 N N N 10.378 14.820 -13.929 0.068  -0.088 -1.931 H1  6TE 31 
6TE H7  H12 H 0 1 N N N 10.897 15.704 -16.824 -0.547 -0.443 1.091  H7  6TE 32 
6TE H8  H13 H 0 1 N N N 9.381  15.820 -15.867 -0.648 -1.694 -0.223 H8  6TE 33 
6TE H9  H14 H 0 1 N N N 10.602 12.527 -14.614 -1.602 1.696  -1.727 H9  6TE 34 
6TE H10 H15 H 0 1 N N N 11.935 12.900 -15.759 -1.219 1.945  0.032  H10 6TE 35 
6TE H16 H18 H 0 1 N N N 10.088 14.291 -12.383 3.598  2.495  0.785  H16 6TE 36 
6TE H17 H19 H 0 1 N N N 9.912  14.364 -9.752  6.047  1.896  1.451  H17 6TE 37 
# 
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 
6TE N3  C7  DOUB Y N 1  
6TE N3  C8  SING Y N 2  
6TE C4  N2  SING N N 3  
6TE C4  C3  SING N N 4  
6TE C4  C5  SING N N 5  
6TE N2  S1  SING N N 6  
6TE C7  N1  SING N N 7  
6TE C7  C10 SING Y N 8  
6TE C6  S1  SING N N 9  
6TE C9  N5  SING Y N 10 
6TE C9  N4  SING Y N 11 
6TE C9  C10 DOUB Y N 12 
6TE C8  N4  DOUB Y N 13 
6TE N5  C12 SING Y N 14 
6TE C1  N1  SING N N 15 
6TE N1  C2  SING N N 16 
6TE C2  C3  SING N N 17 
6TE C2  C5  SING N N 18 
6TE S1  O1  DOUB N N 19 
6TE S1  O2  DOUB N N 20 
6TE C10 C11 SING Y N 21 
6TE C11 C12 DOUB Y N 22 
6TE C4  H2  SING N N 23 
6TE N2  H11 SING N N 24 
6TE C6  H12 SING N N 25 
6TE C6  H13 SING N N 26 
6TE C6  H14 SING N N 27 
6TE C8  H15 SING N N 28 
6TE N5  H3  SING N N 29 
6TE C1  H4  SING N N 30 
6TE C1  H5  SING N N 31 
6TE C1  H6  SING N N 32 
6TE C2  H1  SING N N 33 
6TE C3  H7  SING N N 34 
6TE C3  H8  SING N N 35 
6TE C5  H9  SING N N 36 
6TE C5  H10 SING N N 37 
6TE C11 H16 SING N N 38 
6TE C12 H17 SING N N 39 
# 
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 
6TE InChI            InChI                1.03  "InChI=1S/C12H17N5O2S/c1-17(9-5-8(6-9)16-20(2,18)19)12-10-3-4-13-11(10)14-7-15-12/h3-4,7-9,16H,5-6H2,1-2H3,(H,13,14,15)/t8-,9+" 
6TE InChIKey         InChI                1.03  QZOGHNDWZHFIJP-DTORHVGOSA-N                                                                                                     
6TE SMILES_CANONICAL CACTVS               3.385 "CN([C@H]1C[C@H](C1)N[S](C)(=O)=O)c2ncnc3[nH]ccc23"                                                                             
6TE SMILES           CACTVS               3.385 "CN([CH]1C[CH](C1)N[S](C)(=O)=O)c2ncnc3[nH]ccc23"                                                                               
6TE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CN(c1c2cc[nH]c2ncn1)C3CC(C3)NS(=O)(=O)C"                                                                                       
6TE SMILES           "OpenEye OEToolkits" 2.0.5 "CN(c1c2cc[nH]c2ncn1)C3CC(C3)NS(=O)(=O)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 
6TE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6TE "Create component" 2016-06-20 RCSB 
6TE "Initial release"  2016-11-09 RCSB 
# 
