data_P32
# 
_chem_comp.id                                    P32 
_chem_comp.name                                  "4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C16 H21 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-09 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        287.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P32 
_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        2VT4 
_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 
P32 O2   O2   O 0 1 N N N 10.160 22.688 25.883 10.160 22.688 25.883 O2   P32 1  
P32 C10  C10  C 0 1 N N S 9.426  21.987 24.916 9.426  21.987 24.916 C10  P32 2  
P32 N3   N3   N 0 1 N N N 5.404  17.816 19.602 5.404  17.816 19.602 N3   P32 3  
P32 C11  C11  C 0 1 N N N 8.623  22.922 23.982 8.623  22.922 23.982 C11  P32 4  
P32 N2   N2   N 0 1 N N N 7.885  23.900 24.778 7.885  23.900 24.778 N2   P32 5  
P32 C12  C12  C 0 1 N N N 6.907  24.660 23.974 6.907  24.660 23.974 C12  P32 6  
P32 C15  C15  C 0 1 N N N 6.473  25.879 24.816 6.473  25.879 24.816 C15  P32 7  
P32 C13  C13  C 0 1 N N N 5.669  23.773 23.656 5.669  23.773 23.656 C13  P32 8  
P32 C9   C9   C 0 1 N N N 10.431 21.265 24.030 10.431 21.265 24.030 C9   P32 9  
P32 O1   O1   O 0 1 N N N 9.785  20.061 23.666 9.785  20.061 23.666 O1   P32 10 
P32 C4   C4   C 0 1 Y N N 10.280 19.285 22.680 10.280 19.285 22.680 C4   P32 11 
P32 C5   C5   C 0 1 Y N N 11.634 19.006 22.628 11.634 19.006 22.628 C5   P32 12 
P32 C6   C6   C 0 1 Y N N 12.111 18.159 21.635 12.111 18.159 21.635 C6   P32 13 
P32 C7   C7   C 0 1 Y N N 11.247 17.587 20.699 11.247 17.587 20.699 C7   P32 14 
P32 C8   C8   C 0 1 Y N N 9.890  17.877 20.761 9.890  17.877 20.761 C8   P32 15 
P32 C3   C3   C 0 1 Y N N 9.413  18.730 21.753 9.413  18.730 21.753 C3   P32 16 
P32 N1   N1   N 0 1 N N N 8.842  17.501 20.036 8.842  17.501 20.036 N1   P32 17 
P32 C1   C1   C 0 1 N N N 7.775  18.076 20.562 7.775  18.076 20.562 C1   P32 18 
P32 C2   C2   C 0 1 N N N 8.100  18.848 21.606 8.100  18.848 21.606 C2   P32 19 
P32 C16  C16  C 0 1 N N N 6.425  17.908 20.096 6.425  17.908 20.096 C16  P32 20 
P32 C14  C14  C 0 1 N N N 7.560  25.183 22.668 7.560  25.183 22.668 C14  P32 21 
P32 H1   H1   H 0 1 N N N 7.565  18.539 22.516 7.565  18.539 22.516 H1   P32 22 
P32 H2   H2   H 0 1 N N N 7.824  19.895 21.415 7.824  19.895 21.415 H2   P32 23 
P32 H5   H5   H 0 1 N N N 12.311 19.440 23.349 12.311 19.440 23.349 H5   P32 24 
P32 H6   H6   H 0 1 N N N 13.167 17.940 21.586 13.167 17.940 21.586 H6   P32 25 
P32 H7   H7   H 0 1 N N N 11.630 16.926 19.935 11.630 16.926 19.935 H7   P32 26 
P32 H9C1 1H9C H 0 0 N N N 11.366 21.065 24.573 11.366 21.065 24.573 H9C1 P32 27 
P32 H9C2 2H9C H 0 0 N N N 10.717 21.864 23.153 10.717 21.864 23.153 H9C2 P32 28 
P32 H10  H10  H 0 1 N N N 8.724  21.322 25.440 8.724  21.322 25.440 H10  P32 29 
P32 HA   HA   H 0 1 N N N 11.039 22.847 25.560 11.039 22.847 25.560 HA   P32 30 
P32 H111 1H11 H 0 0 N N N 9.316  23.448 23.308 9.316  23.448 23.308 H111 P32 31 
P32 H112 2H11 H 0 0 N N N 7.914  22.324 23.391 7.914  22.324 23.391 H112 P32 32 
P32 HB   HB   H 0 1 N N N 7.392  23.414 25.500 7.392  23.414 25.500 HB   P32 33 
P32 H131 1H13 H 0 0 N N N 5.119  23.564 24.585 5.119  23.564 24.585 H131 P32 34 
P32 H132 2H13 H 0 0 N N N 5.010  24.302 22.951 5.010  24.302 22.951 H132 P32 35 
P32 H133 3H13 H 0 0 N N N 6.002  22.826 23.206 6.003  22.826 23.206 H133 P32 36 
P32 H141 1H14 H 0 0 N N N 6.787  25.307 21.895 6.787  25.307 21.895 H141 P32 37 
P32 H142 2H14 H 0 0 N N N 8.043  26.152 22.862 8.043  26.152 22.862 H142 P32 38 
P32 H143 3H14 H 0 0 N N N 8.313  24.461 22.320 8.313  24.461 22.320 H143 P32 39 
P32 H151 1H15 H 0 0 N N N 6.370  25.580 25.869 6.370  25.580 25.869 H151 P32 40 
P32 H152 2H15 H 0 0 N N N 7.232  26.671 24.733 7.232  26.671 24.733 H152 P32 41 
P32 H153 3H15 H 0 0 N N N 5.508  26.255 24.446 5.508  26.255 24.446 H153 P32 42 
# 
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 
P32 C16 N3   TRIP N N 1  
P32 C16 C1   SING N N 2  
P32 N1  C1   DOUB N N 3  
P32 N1  C8   SING N N 4  
P32 C1  C2   SING N N 5  
P32 C2  C3   SING N N 6  
P32 C3  C4   SING Y N 7  
P32 C3  C8   DOUB Y N 8  
P32 C4  C5   DOUB Y N 9  
P32 C4  O1   SING N N 10 
P32 C5  C6   SING Y N 11 
P32 C6  C7   DOUB Y N 12 
P32 C7  C8   SING Y N 13 
P32 O1  C9   SING N N 14 
P32 C9  C10  SING N N 15 
P32 C10 O2   SING N N 16 
P32 C10 C11  SING N N 17 
P32 C11 N2   SING N N 18 
P32 N2  C12  SING N N 19 
P32 C12 C13  SING N N 20 
P32 C12 C14  SING N N 21 
P32 C12 C15  SING N N 22 
P32 C2  H2   SING N N 23 
P32 C2  H1   SING N N 24 
P32 C5  H5   SING N N 25 
P32 C6  H6   SING N N 26 
P32 C7  H7   SING N N 27 
P32 C9  H9C1 SING N N 28 
P32 C9  H9C2 SING N N 29 
P32 C10 H10  SING N N 30 
P32 O2  HA   SING N N 31 
P32 C11 H111 SING N N 32 
P32 C11 H112 SING N N 33 
P32 N2  HB   SING N N 34 
P32 C13 H131 SING N N 35 
P32 C13 H132 SING N N 36 
P32 C13 H133 SING N N 37 
P32 C14 H141 SING N N 38 
P32 C14 H142 SING N N 39 
P32 C14 H143 SING N N 40 
P32 C15 H151 SING N N 41 
P32 C15 H152 SING N N 42 
P32 C15 H153 SING N N 43 
# 
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 
P32 SMILES           ACDLabs              10.04 "N#CC2=Nc1cccc(OCC(O)CNC(C)(C)C)c1C2"                                                                                       
P32 SMILES_CANONICAL CACTVS               3.341 "CC(C)(C)NC[C@H](O)COc1cccc2N=C(Cc12)C#N"                                                                                   
P32 SMILES           CACTVS               3.341 "CC(C)(C)NC[CH](O)COc1cccc2N=C(Cc12)C#N"                                                                                    
P32 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)NC[C@@H](COc1cccc2c1CC(=N2)C#N)O"                                                                                  
P32 SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)(C)NCC(COc1cccc2c1CC(=N2)C#N)O"                                                                                       
P32 InChI            InChI                1.03  "InChI=1S/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-6,12,18,20H,7,9-10H2,1-3H3/t12-/m0/s1" 
P32 InChIKey         InChI                1.03  CQEFAUFOQSCRMZ-LBPRGKRZSA-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 
P32 "SYSTEMATIC NAME" ACDLabs              10.04 "4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile" 
P32 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(2S)-3-(tert-butylamino)-2-hydroxy-propoxy]-3H-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 
P32 "Create component"     2008-05-09 EBI  
P32 "Modify aromatic_flag" 2011-06-04 RCSB 
P32 "Modify descriptor"    2011-06-04 RCSB 
# 
