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 
# 
