data_XTK # _chem_comp.id XTK _chem_comp.name "4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-7-methyl-1H-indole-2-carbonitrile" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H23 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-15 _chem_comp.pdbx_modified_date 2015-09-25 _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 301.383 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XTK _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 5A8E _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 XTK N3 N3 N 0 1 N N N 25.211 52.119 9.997 5.858 -3.471 -0.196 N3 XTK 1 XTK C16 C16 C 0 1 N N N 24.893 53.120 10.505 5.195 -2.550 -0.156 C16 XTK 2 XTK C1 C1 C 0 1 Y N N 24.536 54.295 11.033 4.359 -1.388 -0.105 C1 XTK 3 XTK N1 N1 N 0 1 Y N N 23.902 55.253 10.328 4.805 -0.081 -0.067 N1 XTK 4 XTK C8 C8 C 0 1 Y N N 23.669 56.297 11.158 3.715 0.758 -0.025 C8 XTK 5 XTK C7 C7 C 0 1 Y N N 23.026 57.624 11.006 3.582 2.143 0.024 C7 XTK 6 XTK C6 C6 C 0 1 Y N N 22.933 58.488 12.091 2.330 2.716 0.059 C6 XTK 7 XTK C5 C5 C 0 1 Y N N 23.429 58.144 13.349 1.189 1.926 0.047 C5 XTK 8 XTK C2 C2 C 0 1 Y N N 24.752 54.611 12.363 2.999 -1.395 -0.094 C2 XTK 9 XTK C3 C3 C 0 1 Y N N 24.197 55.921 12.485 2.562 -0.050 -0.038 C3 XTK 10 XTK C4 C4 C 0 1 Y N N 24.050 56.906 13.594 1.292 0.550 -0.001 C4 XTK 11 XTK O1 O1 O 0 1 N N N 24.545 56.565 14.825 0.172 -0.219 -0.011 O1 XTK 12 XTK C9 C9 C 0 1 N N N 24.206 57.254 16.029 -1.083 0.463 0.029 C9 XTK 13 XTK C10 C10 C 0 1 N N S 24.384 56.340 17.224 -2.220 -0.561 0.010 C10 XTK 14 XTK O2 O2 O 0 1 N N N 24.023 57.083 18.391 -2.176 -1.344 1.205 O2 XTK 15 XTK C11 C11 C 0 1 N N N 23.523 55.088 17.041 -3.562 0.168 -0.073 C11 XTK 16 XTK N2 N2 N 0 1 N N N 23.428 54.333 18.275 -4.653 -0.815 -0.091 N2 XTK 17 XTK C12 C12 C 0 1 N N N 22.972 52.948 18.314 -5.960 -0.149 -0.171 C12 XTK 18 XTK C15 C15 C 0 1 N N N 24.067 52.063 17.704 -6.031 0.686 -1.451 C15 XTK 19 XTK C14 C14 C 0 1 N N N 22.683 52.556 19.766 -7.069 -1.203 -0.187 C14 XTK 20 XTK C13 C13 C 0 1 N N N 21.663 52.839 17.533 -6.142 0.764 1.044 C13 XTK 21 XTK C17 C17 C 0 1 N N N 22.474 58.006 9.670 4.810 3.016 0.038 C17 XTK 22 XTK H1 H1 H 0 1 N N N 23.648 55.202 9.362 5.734 0.200 -0.068 H1 XTK 23 XTK H2 H2 H 0 1 N N N 25.226 54.011 13.125 2.367 -2.269 -0.121 H2 XTK 24 XTK H6 H6 H 0 1 N N N 22.464 59.452 11.957 2.235 3.791 0.097 H6 XTK 25 XTK H171 H171 H 0 0 N N N 21.425 57.683 9.600 5.093 3.262 -0.986 H171 XTK 26 XTK H172 H172 H 0 0 N N N 22.530 59.098 9.549 4.597 3.934 0.586 H172 XTK 27 XTK H173 H173 H 0 0 N N N 23.061 57.518 8.878 5.628 2.485 0.524 H173 XTK 28 XTK H5 H5 H 0 1 N N N 23.333 58.851 14.160 0.214 2.391 0.076 H5 XTK 29 XTK H91C H91C H 0 0 N N N 24.860 58.131 16.142 -1.145 1.057 0.940 H91C XTK 30 XTK H92C H92C H 0 0 N N N 23.158 57.583 15.976 -1.169 1.117 -0.839 H92C XTK 31 XTK H10 H10 H 0 1 N N N 25.439 56.035 17.284 -2.107 -1.214 -0.856 H10 XTK 32 XTK HA HA H 0 1 N N N 24.125 56.535 19.160 -2.271 -0.827 2.017 HA XTK 33 XTK H111 H111 H 0 0 N N N 22.513 55.390 16.726 -3.675 0.821 0.793 H111 XTK 34 XTK H112 H112 H 0 0 N N N 23.974 54.452 16.265 -3.595 0.765 -0.984 H112 XTK 35 XTK HB HB H 0 1 N N N 24.346 54.334 18.673 -4.536 -1.472 -0.848 HB XTK 36 XTK H151 H151 H 0 0 N N N 23.743 51.012 17.724 -5.901 0.036 -2.316 H151 XTK 37 XTK H152 H152 H 0 0 N N N 24.250 52.371 16.664 -7.001 1.180 -1.510 H152 XTK 38 XTK H153 H153 H 0 0 N N N 24.993 52.172 18.287 -5.240 1.437 -1.439 H153 XTK 39 XTK H141 H141 H 0 0 N N N 22.338 51.512 19.803 -7.019 -1.797 0.725 H141 XTK 40 XTK H142 H142 H 0 0 N N N 23.601 52.660 20.363 -8.039 -0.709 -0.246 H142 XTK 41 XTK H143 H143 H 0 0 N N N 21.902 53.214 20.175 -6.940 -1.853 -1.053 H143 XTK 42 XTK H131 H131 H 0 0 N N N 21.308 51.798 17.555 -5.352 1.515 1.056 H131 XTK 43 XTK H132 H132 H 0 0 N N N 20.907 53.494 17.991 -7.112 1.258 0.985 H132 XTK 44 XTK H133 H133 H 0 0 N N N 21.831 53.147 16.491 -6.092 0.169 1.956 H133 XTK 45 # 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 XTK N3 C16 TRIP N N 1 XTK C16 C1 SING N N 2 XTK C1 N1 SING Y N 3 XTK C1 C2 DOUB Y N 4 XTK N1 C8 SING Y N 5 XTK C8 C7 SING Y N 6 XTK C8 C3 DOUB Y N 7 XTK C7 C6 DOUB Y N 8 XTK C7 C17 SING N N 9 XTK C6 C5 SING Y N 10 XTK C5 C4 DOUB Y N 11 XTK C2 C3 SING Y N 12 XTK C3 C4 SING Y N 13 XTK C4 O1 SING N N 14 XTK O1 C9 SING N N 15 XTK C9 C10 SING N N 16 XTK C10 O2 SING N N 17 XTK C10 C11 SING N N 18 XTK C11 N2 SING N N 19 XTK N2 C12 SING N N 20 XTK C12 C15 SING N N 21 XTK C12 C14 SING N N 22 XTK C12 C13 SING N N 23 XTK N1 H1 SING N N 24 XTK C2 H2 SING N N 25 XTK C6 H6 SING N N 26 XTK C17 H171 SING N N 27 XTK C17 H172 SING N N 28 XTK C17 H173 SING N N 29 XTK C5 H5 SING N N 30 XTK C9 H91C SING N N 31 XTK C9 H92C SING N N 32 XTK C10 H10 SING N N 33 XTK O2 HA SING N N 34 XTK C11 H111 SING N N 35 XTK C11 H112 SING N N 36 XTK N2 HB SING N N 37 XTK C15 H151 SING N N 38 XTK C15 H152 SING N N 39 XTK C15 H153 SING N N 40 XTK C14 H141 SING N N 41 XTK C14 H142 SING N N 42 XTK C14 H143 SING N N 43 XTK C13 H131 SING N N 44 XTK C13 H132 SING N N 45 XTK C13 H133 SING N N 46 # 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 XTK InChI InChI 1.03 "InChI=1S/C17H23N3O2/c1-11-5-6-15(14-7-12(8-18)20-16(11)14)22-10-13(21)9-19-17(2,3)4/h5-7,13,19-21H,9-10H2,1-4H3/t13-/m0/s1" XTK InChIKey InChI 1.03 NDCOGBYMSDLXAU-ZDUSSCGKSA-N XTK SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(OC[C@@H](O)CNC(C)(C)C)c2cc([nH]c12)C#N" XTK SMILES CACTVS 3.385 "Cc1ccc(OC[CH](O)CNC(C)(C)C)c2cc([nH]c12)C#N" XTK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(c2c1[nH]c(c2)C#N)OC[C@H](CNC(C)(C)C)O" XTK SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(c2c1[nH]c(c2)C#N)OCC(CNC(C)(C)C)O" # 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 XTK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(2S)-3-(tert-butylamino)-2-oxidanyl-propoxy]-7-methyl-1H-indole-2-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XTK "Create component" 2015-07-15 EBI XTK "Initial release" 2015-09-30 RCSB #