data_WDX
# 
_chem_comp.id                                    WDX 
_chem_comp.name                                  "[4-(2-hydroxyethyl)piperidin-1-yl](5-methyl-1H-indol-2-yl)methanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H22 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-09-22 
_chem_comp.pdbx_modified_date                    2015-04-10 
_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                        286.369 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WDX 
_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        4WDX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
WDX C14 C1  C 0 1 Y N N 26.520 -6.886  24.082 -4.895 1.586  0.561  C14 WDX 1  
WDX C10 C2  C 0 1 Y N N 25.425 -6.275  23.463 -3.643 1.421  1.110  C10 WDX 2  
WDX C12 C3  C 0 1 Y N N 26.083 -9.048  23.072 -4.510 -0.199 -0.985 C12 WDX 3  
WDX C11 C4  C 0 1 Y N N 24.000 -9.022  21.593 -2.172 -1.279 -0.738 C11 WDX 4  
WDX C8  C5  C 0 1 Y N N 24.964 -8.459  22.462 -3.229 -0.382 -0.447 C8  WDX 5  
WDX C15 C6  C 0 1 Y N N 26.833 -8.221  23.880 -5.324 0.773  -0.481 C15 WDX 6  
WDX C7  C7  C 0 1 Y N N 24.673 -7.125  22.658 -2.794 0.436  0.613  C7  WDX 7  
WDX C13 C8  C 0 1 Y N N 23.112 -7.981  21.273 -1.146 -0.997 0.108  C13 WDX 8  
WDX C16 C9  C 0 1 N N N 21.974 -7.943  20.399 0.147  -1.696 0.142  C16 WDX 9  
WDX C3  C10 C 0 1 N N N 19.805 -9.778  22.159 3.567  -0.905 -0.232 C3  WDX 10 
WDX C5  C11 C 0 1 N N N 18.664 -8.877  20.128 2.215  1.166  0.131  C5  WDX 11 
WDX C2  C12 C 0 1 N N N 21.066 -10.071 21.369 2.556  -1.725 0.576  C2  WDX 12 
WDX C6  C13 C 0 1 N N N 20.006 -8.942  19.429 1.188  0.370  0.944  C6  WDX 13 
WDX C4  C14 C 0 1 N N N 18.553 -9.914  21.261 3.597  0.530  0.299  C4  WDX 14 
WDX C17 C15 C 0 1 N N N 28.041 -8.809  24.573 -6.701 0.968  -1.061 C17 WDX 15 
WDX C19 C16 C 0 1 N N N 17.336 -9.599  22.098 4.630  1.342  -0.484 C19 WDX 16 
WDX C20 C17 C 0 1 N N N 16.054 -9.930  21.382 6.028  0.781  -0.217 C20 WDX 17 
WDX N9  N1  N 0 1 Y N N 23.530 -6.848  21.934 -1.517 0.043  0.938  N9  WDX 18 
WDX N1  N2  N 0 1 N N N 21.149 -9.027  20.321 1.256  -1.041 0.539  N1  WDX 19 
WDX O18 O1  O 0 1 N N N 21.900 -6.896  19.729 0.216  -2.865 -0.188 O18 WDX 20 
WDX O21 O2  O 0 1 N N N 14.902 -9.677  22.225 6.994  1.540  -0.948 O21 WDX 21 
WDX H1  H1  H 0 1 N N N 27.143 -6.298  24.740 -5.552 2.350  0.948  H1  WDX 22 
WDX H2  H2  H 0 1 N N N 25.183 -5.231  23.598 -3.320 2.055  1.923  H2  WDX 23 
WDX H3  H3  H 0 1 N N N 26.340 -10.085 22.918 -4.852 -0.826 -1.795 H3  WDX 24 
WDX H4  H4  H 0 1 N N N 23.956 -10.044 21.246 -2.176 -2.043 -1.501 H4  WDX 25 
WDX H5  H5  H 0 1 N N N 19.856 -8.753  22.554 4.558  -1.350 -0.134 H5  WDX 26 
WDX H6  H6  H 0 1 N N N 19.729 -10.489 22.995 3.274  -0.898 -1.282 H6  WDX 27 
WDX H7  H7  H 0 1 N N N 18.533 -7.871  20.553 1.934  1.153  -0.922 H7  WDX 28 
WDX H8  H8  H 0 1 N N N 17.870 -9.070  19.391 2.243  2.196  0.488  H8  WDX 29 
WDX H9  H9  H 0 1 N N N 21.005 -11.069 20.910 2.459  -2.718 0.139  H9  WDX 30 
WDX H10 H10 H 0 1 N N N 21.947 -10.023 22.026 2.897  -1.811 1.607  H10 WDX 31 
WDX H11 H11 H 0 1 N N N 20.012 -9.829  18.779 1.417  0.456  2.007  H11 WDX 32 
WDX H12 H12 H 0 1 N N N 20.117 -8.036  18.815 0.188  0.757  0.751  H12 WDX 33 
WDX H13 H13 H 0 1 N N N 18.490 -10.931 20.846 3.866  0.521  1.355  H13 WDX 34 
WDX H14 H14 H 0 1 N N N 28.926 -8.693  23.930 -7.414 0.344  -0.522 H14 WDX 35 
WDX H15 H15 H 0 1 N N N 28.208 -8.285  25.526 -6.990 2.014  -0.967 H15 WDX 36 
WDX H16 H16 H 0 1 N N N 27.868 -9.878  24.768 -6.695 0.685  -2.114 H16 WDX 37 
WDX H17 H17 H 0 1 N N N 17.384 -10.185 23.028 4.411  1.279  -1.549 H17 WDX 38 
WDX H18 H18 H 0 1 N N N 17.340 -8.526  22.340 4.590  2.384  -0.166 H18 WDX 39 
WDX H19 H19 H 0 1 N N N 15.979 -9.310  20.476 6.248  0.845  0.849  H19 WDX 40 
WDX H20 H20 H 0 1 N N N 16.065 -10.993 21.099 6.069  -0.261 -0.534 H20 WDX 41 
WDX H21 H21 H 0 1 N N N 23.075 -5.959  21.896 -0.967 0.433  1.636  H21 WDX 42 
WDX H22 H22 H 0 1 N N N 14.108 -9.894  21.750 7.905  1.240  -0.826 H22 WDX 43 
# 
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 
WDX C6  C5  SING N N 1  
WDX C6  N1  SING N N 2  
WDX O18 C16 DOUB N N 3  
WDX C5  C4  SING N N 4  
WDX N1  C16 SING N N 5  
WDX N1  C2  SING N N 6  
WDX C16 C13 SING N N 7  
WDX C4  C19 SING N N 8  
WDX C4  C3  SING N N 9  
WDX C13 C11 DOUB Y N 10 
WDX C13 N9  SING Y N 11 
WDX C2  C3  SING N N 12 
WDX C20 C19 SING N N 13 
WDX C20 O21 SING N N 14 
WDX C11 C8  SING Y N 15 
WDX N9  C7  SING Y N 16 
WDX C8  C7  DOUB Y N 17 
WDX C8  C12 SING Y N 18 
WDX C7  C10 SING Y N 19 
WDX C12 C15 DOUB Y N 20 
WDX C10 C14 DOUB Y N 21 
WDX C15 C14 SING Y N 22 
WDX C15 C17 SING N N 23 
WDX C14 H1  SING N N 24 
WDX C10 H2  SING N N 25 
WDX C12 H3  SING N N 26 
WDX C11 H4  SING N N 27 
WDX C3  H5  SING N N 28 
WDX C3  H6  SING N N 29 
WDX C5  H7  SING N N 30 
WDX C5  H8  SING N N 31 
WDX C2  H9  SING N N 32 
WDX C2  H10 SING N N 33 
WDX C6  H11 SING N N 34 
WDX C6  H12 SING N N 35 
WDX C4  H13 SING N N 36 
WDX C17 H14 SING N N 37 
WDX C17 H15 SING N N 38 
WDX C17 H16 SING N N 39 
WDX C19 H17 SING N N 40 
WDX C19 H18 SING N N 41 
WDX C20 H19 SING N N 42 
WDX C20 H20 SING N N 43 
WDX N9  H21 SING N N 44 
WDX O21 H22 SING N N 45 
# 
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 
WDX SMILES           ACDLabs              12.01 "O=C(c2cc1cc(ccc1n2)C)N3CCC(CCO)CC3"                                                                                 
WDX InChI            InChI                1.03  "InChI=1S/C17H22N2O2/c1-12-2-3-15-14(10-12)11-16(18-15)17(21)19-7-4-13(5-8-19)6-9-20/h2-3,10-11,13,18,20H,4-9H2,1H3" 
WDX InChIKey         InChI                1.03  HBSLSZOJAXYBQI-UHFFFAOYSA-N                                                                                          
WDX SMILES_CANONICAL CACTVS               3.385 "Cc1ccc2[nH]c(cc2c1)C(=O)N3CCC(CCO)CC3"                                                                              
WDX SMILES           CACTVS               3.385 "Cc1ccc2[nH]c(cc2c1)C(=O)N3CCC(CCO)CC3"                                                                              
WDX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc2c(c1)cc([nH]2)C(=O)N3CCC(CC3)CCO"                                                                            
WDX SMILES           "OpenEye OEToolkits" 1.9.2 "Cc1ccc2c(c1)cc([nH]2)C(=O)N3CCC(CC3)CCO"                                                                            
# 
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 
WDX "SYSTEMATIC NAME" ACDLabs              12.01 "[4-(2-hydroxyethyl)piperidin-1-yl](5-methyl-1H-indol-2-yl)methanone"  
WDX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[4-(2-hydroxyethyl)piperidin-1-yl]-(5-methyl-1H-indol-2-yl)methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WDX "Create component" 2014-09-22 PDBJ 
WDX "Initial release"  2015-04-15 RCSB 
# 
