data_A3Y
# 
_chem_comp.id                                    A3Y 
_chem_comp.name                                  "6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H26 F3 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-05 
_chem_comp.pdbx_modified_date                    2017-09-08 
_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                        413.437 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A3Y 
_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        5WBR 
_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 
A3Y N3  N1  N 0 1 N N N -24.880 18.318 51.761 -4.685 0.066  0.014  N3  A3Y 1  
A3Y C4  C1  C 0 1 Y N N -25.610 23.350 55.509 1.370  -0.065 -0.358 C4  A3Y 2  
A3Y N2  N2  N 0 1 N N N -25.856 20.628 53.130 -2.046 0.942  -0.595 N2  A3Y 3  
A3Y C7  C2  C 0 1 N N N -25.864 19.194 51.114 -4.266 1.443  0.307  C7  A3Y 4  
A3Y C6  C3  C 0 1 N N N -26.710 19.917 52.150 -2.759 1.468  0.577  C6  A3Y 5  
A3Y C9  C4  C 0 1 N N N -24.741 19.830 53.674 -2.466 -0.436 -0.889 C9  A3Y 6  
A3Y C13 C5  C 0 1 N N N -24.888 23.977 59.122 2.901  -3.007 -1.966 C13 A3Y 7  
A3Y C8  C6  C 0 1 N N N -23.982 19.143 52.576 -3.972 -0.461 -1.158 C8  A3Y 8  
A3Y N5  N3  N 0 1 N N N -26.656 26.685 55.823 4.583  1.186  0.235  N5  A3Y 9  
A3Y C18 C7  C 0 1 N N N -26.618 25.641 55.421 3.456  1.166  0.100  C18 A3Y 10 
A3Y C16 C8  C 0 1 N N N -23.597 22.914 56.745 1.686  -2.215 0.541  C16 A3Y 11 
A3Y C19 C9  C 0 1 N N N -28.512 24.831 53.410 1.950  3.632  0.357  C19 A3Y 12 
A3Y C1  C10 C 0 1 Y N N -27.102 22.759 53.123 -0.085 2.245  -0.128 C1  A3Y 13 
A3Y C2  C11 C 0 1 Y N N -27.312 23.941 53.813 1.282  2.318  0.045  C2  A3Y 14 
A3Y C3  C12 C 0 1 Y N N -26.540 24.306 54.965 2.034  1.141  -0.071 C3  A3Y 15 
A3Y N1  N4  N 0 1 Y N N -25.448 22.167 54.827 0.057  -0.085 -0.520 N1  A3Y 16 
A3Y C5  C13 C 0 1 Y N N -26.129 21.816 53.643 -0.674 1.015  -0.416 C5  A3Y 17 
A3Y C10 C14 C 0 1 N N N -24.163 17.496 50.764 -6.140 -0.012 -0.176 C10 A3Y 18 
A3Y C11 C15 C 0 1 N N N -22.663 17.320 50.974 -6.601 -1.460 0.004  C11 A3Y 19 
A3Y O1  O1  O 0 1 N N N -22.370 16.542 52.152 -6.352 -1.875 1.348  O1  A3Y 20 
A3Y N4  N5  N 0 1 N N N -24.943 23.485 56.643 2.095  -1.238 -0.476 N4  A3Y 21 
A3Y C12 C16 C 0 1 N N N -25.253 24.463 57.724 1.975  -1.797 -1.829 C12 A3Y 22 
A3Y C14 C17 C 0 1 N N N -23.525 23.308 59.126 2.516  -4.059 -0.923 C14 A3Y 23 
A3Y C15 C18 C 0 1 N N S -23.432 22.202 58.082 2.604  -3.437 0.474  C15 A3Y 24 
A3Y C17 C19 C 0 1 N N N -22.084 21.507 58.094 2.163  -4.464 1.519  C17 A3Y 25 
A3Y O2  O2  O 0 1 N N N -22.106 20.287 57.359 3.088  -5.553 1.536  O2  A3Y 26 
A3Y F1  F1  F 0 1 N N N -29.403 24.181 52.659 2.873  3.937  -0.648 F1  A3Y 27 
A3Y F2  F2  F 0 1 N N N -29.307 25.275 54.398 0.984  4.642  0.424  F2  A3Y 28 
A3Y F3  F3  F 0 1 N N N -28.119 25.958 52.779 2.612  3.539  1.586  F3  A3Y 29 
A3Y H4  H2  H 0 1 N N N -25.335 19.937 50.499 -4.493 2.082  -0.546 H4  A3Y 30 
A3Y H5  H3  H 0 1 N N N -26.520 18.587 50.473 -4.798 1.806  1.186  H5  A3Y 31 
A3Y H2  H4  H 0 1 N N N -27.357 20.646 51.641 -2.535 0.851  1.446  H2  A3Y 32 
A3Y H3  H5  H 0 1 N N N -27.333 19.183 52.682 -2.441 2.493  0.766  H3  A3Y 33 
A3Y H8  H6  H 0 1 N N N -25.144 19.071 54.361 -1.933 -0.799 -1.768 H8  A3Y 34 
A3Y H9  H7  H 0 1 N N N -24.057 20.495 54.222 -2.238 -1.075 -0.036 H9  A3Y 35 
A3Y H18 H8  H 0 1 N N N -24.869 24.836 59.808 2.800  -3.431 -2.965 H18 A3Y 36 
A3Y H17 H9  H 0 1 N N N -25.645 23.254 59.461 3.933  -2.696 -1.806 H17 A3Y 37 
A3Y H7  H10 H 0 1 N N N -23.206 18.502 53.020 -4.291 -1.486 -1.348 H7  A3Y 38 
A3Y H6  H11 H 0 1 N N N -23.508 19.902 51.936 -4.196 0.157  -2.028 H6  A3Y 39 
A3Y H23 H12 H 0 1 N N N -23.444 22.194 55.928 1.757  -1.761 1.529  H23 A3Y 40 
A3Y H22 H13 H 0 1 N N N -22.853 23.720 56.667 0.657  -2.522 0.355  H22 A3Y 41 
A3Y H1  H14 H 0 1 N N N -27.650 22.544 52.218 -0.693 3.134  -0.045 H1  A3Y 42 
A3Y H10 H15 H 0 1 N N N -24.309 17.964 49.779 -6.637 0.622  0.558  H10 A3Y 43 
A3Y H11 H16 H 0 1 N N N -24.620 16.495 50.766 -6.394 0.328  -1.181 H11 A3Y 44 
A3Y H13 H17 H 0 1 N N N -22.239 16.809 50.097 -7.668 -1.530 -0.206 H13 A3Y 45 
A3Y H12 H18 H 0 1 N N N -22.200 18.312 51.080 -6.052 -2.104 -0.683 H12 A3Y 46 
A3Y H14 H19 H 0 1 N N N -21.429 16.455 52.248 -6.621 -2.785 1.535  H14 A3Y 47 
A3Y H16 H20 H 0 1 N N N -24.695 25.389 57.523 2.255  -1.040 -2.561 H16 A3Y 48 
A3Y H15 H21 H 0 1 N N N -26.333 24.673 57.702 0.944  -2.106 -2.003 H15 A3Y 49 
A3Y H19 H22 H 0 1 N N N -23.345 22.874 60.121 1.497  -4.399 -1.107 H19 A3Y 50 
A3Y H20 H23 H 0 1 N N N -22.757 24.065 58.911 3.200  -4.905 -0.989 H20 A3Y 51 
A3Y H21 H24 H 0 1 N N N -24.241 21.471 58.227 3.631  -3.133 0.674  H21 A3Y 52 
A3Y H24 H25 H 0 1 N N N -21.806 21.289 59.136 2.137  -3.994 2.502  H24 A3Y 53 
A3Y H25 H26 H 0 1 N N N -21.335 22.177 57.647 1.170  -4.836 1.267  H25 A3Y 54 
A3Y H26 H27 H 0 1 N N N -21.247 19.883 57.390 2.871  -6.244 2.177  H26 A3Y 55 
# 
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 
A3Y C10 C11 SING N N 1  
A3Y C10 N3  SING N N 2  
A3Y C11 O1  SING N N 3  
A3Y C7  N3  SING N N 4  
A3Y C7  C6  SING N N 5  
A3Y N3  C8  SING N N 6  
A3Y C6  N2  SING N N 7  
A3Y C8  C9  SING N N 8  
A3Y F1  C19 SING N N 9  
A3Y F3  C19 SING N N 10 
A3Y C1  C5  DOUB Y N 11 
A3Y C1  C2  SING Y N 12 
A3Y N2  C5  SING N N 13 
A3Y N2  C9  SING N N 14 
A3Y C19 C2  SING N N 15 
A3Y C19 F2  SING N N 16 
A3Y C5  N1  SING Y N 17 
A3Y C2  C3  DOUB Y N 18 
A3Y N1  C4  DOUB Y N 19 
A3Y C3  C18 SING N N 20 
A3Y C3  C4  SING Y N 21 
A3Y C18 N5  TRIP N N 22 
A3Y C4  N4  SING N N 23 
A3Y N4  C16 SING N N 24 
A3Y N4  C12 SING N N 25 
A3Y C16 C15 SING N N 26 
A3Y O2  C17 SING N N 27 
A3Y C12 C13 SING N N 28 
A3Y C15 C17 SING N N 29 
A3Y C15 C14 SING N N 30 
A3Y C13 C14 SING N N 31 
A3Y C7  H4  SING N N 32 
A3Y C7  H5  SING N N 33 
A3Y C6  H2  SING N N 34 
A3Y C6  H3  SING N N 35 
A3Y C9  H8  SING N N 36 
A3Y C9  H9  SING N N 37 
A3Y C13 H18 SING N N 38 
A3Y C13 H17 SING N N 39 
A3Y C8  H7  SING N N 40 
A3Y C8  H6  SING N N 41 
A3Y C16 H23 SING N N 42 
A3Y C16 H22 SING N N 43 
A3Y C1  H1  SING N N 44 
A3Y C10 H10 SING N N 45 
A3Y C10 H11 SING N N 46 
A3Y C11 H13 SING N N 47 
A3Y C11 H12 SING N N 48 
A3Y O1  H14 SING N N 49 
A3Y C12 H16 SING N N 50 
A3Y C12 H15 SING N N 51 
A3Y C14 H19 SING N N 52 
A3Y C14 H20 SING N N 53 
A3Y C15 H21 SING N N 54 
A3Y C17 H24 SING N N 55 
A3Y C17 H25 SING N N 56 
A3Y O2  H26 SING N N 57 
# 
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 
A3Y SMILES           ACDLabs              12.01 "N3(CCN(c2cc(C(F)(F)F)c(c(N1CC(CCC1)CO)n2)C#N)CC3)CCO"                                                                                               
A3Y InChI            InChI                1.03  "InChI=1S/C19H26F3N5O2/c20-19(21,22)16-10-17(26-6-4-25(5-7-26)8-9-28)24-18(15(16)11-23)27-3-1-2-14(12-27)13-29/h10,14,28-29H,1-9,12-13H2/t14-/m0/s1" 
A3Y InChIKey         InChI                1.03  XNJVLRJGPUMHDH-AWEZNQCLSA-N                                                                                                                          
A3Y SMILES_CANONICAL CACTVS               3.385 "OCCN1CCN(CC1)c2cc(c(C#N)c(n2)N3CCC[C@H](CO)C3)C(F)(F)F"                                                                                             
A3Y SMILES           CACTVS               3.385 "OCCN1CCN(CC1)c2cc(c(C#N)c(n2)N3CCC[CH](CO)C3)C(F)(F)F"                                                                                              
A3Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(c(c(nc1N2CCN(CC2)CCO)N3CCC[C@@H](C3)CO)C#N)C(F)(F)F"                                                                                            
A3Y SMILES           "OpenEye OEToolkits" 2.0.6 "c1c(c(c(nc1N2CCN(CC2)CCO)N3CCCC(C3)CO)C#N)C(F)(F)F"                                                                                                 
# 
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 
A3Y "SYSTEMATIC NAME" ACDLabs              12.01 "6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile"    
A3Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3~{S})-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-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 
A3Y "Create component" 2017-07-05 RCSB 
A3Y "Initial release"  2017-09-13 RCSB 
# 
