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 #