data_KRX
# 
_chem_comp.id                                    KRX 
_chem_comp.name                                  "6-(3-methoxyphenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H22 F3 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-02-18 
_chem_comp.pdbx_modified_date                    2015-05-29 
_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                        393.403 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KRX 
_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        5AIX 
_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 
KRX C1   C1   C 0 1 N N N 51.510 26.990 17.510 8.861  2.945  0.159  C1   KRX 1  
KRX O2   O2   O 0 1 N N N 52.814 26.879 18.081 7.457  2.680  0.114  O2   KRX 2  
KRX C3   C3   C 0 1 Y N N 52.825 27.592 19.273 7.076  1.376  0.083  C3   KRX 3  
KRX C4   C4   C 0 1 Y N N 53.789 27.283 20.217 8.035  0.372  0.096  C4   KRX 4  
KRX C5   C5   C 0 1 Y N N 53.819 27.988 21.407 7.652  -0.956 0.064  C5   KRX 5  
KRX C6   C6   C 0 1 Y N N 52.886 28.983 21.652 6.314  -1.292 0.021  C6   KRX 6  
KRX C7   C7   C 0 1 Y N N 51.930 29.307 20.714 5.344  -0.290 0.008  C7   KRX 7  
KRX C8   C8   C 0 1 Y N N 51.917 28.603 19.523 5.731  1.048  0.045  C8   KRX 8  
KRX C9   C9   C 0 1 Y N N 50.897 30.294 20.972 3.907  -0.648 -0.039 C9   KRX 9  
KRX C10  C10  C 0 1 Y N N 50.619 30.737 22.249 3.528  -1.988 0.035  C10  KRX 10 
KRX C11  C11  C 0 1 Y N N 49.585 31.632 22.444 2.187  -2.313 -0.010 C11  KRX 11 
KRX C12  C12  C 0 1 Y N N 48.870 32.048 21.346 1.253  -1.274 -0.129 C12  KRX 12 
KRX C13  C13  C 0 1 Y N N 49.220 31.555 20.107 1.709  0.044  -0.198 C13  KRX 13 
KRX N14  N14  N 0 1 Y N N 50.212 30.686 19.894 2.996  0.312  -0.146 N14  KRX 14 
KRX C15  C15  C 0 1 N N N 47.744 33.003 21.468 -0.193 -1.570 -0.181 C15  KRX 15 
KRX O16  O16  O 0 1 N N N 47.552 33.869 20.617 -0.581 -2.720 -0.121 O16  KRX 16 
KRX N17  N17  N 0 1 N N N 46.966 32.800 22.595 -1.083 -0.564 -0.296 N17  KRX 17 
KRX C18  C18  C 0 1 N N N 45.910 33.720 22.913 -2.517 -0.857 -0.347 C18  KRX 18 
KRX C19  C19  C 0 1 N N N 46.432 34.684 23.955 -3.245 0.277  -1.075 C19  KRX 19 
KRX C20  C20  C 0 1 N N N 45.313 35.575 24.432 -4.749 -0.005 -1.072 C20  KRX 20 
KRX N21  N21  N 0 1 N N N 44.322 34.730 25.094 -5.227 -0.108 0.312  N21  KRX 21 
KRX C22  C22  C 0 1 N N N 43.696 33.940 24.036 -4.577 -1.220 1.017  C22  KRX 22 
KRX C23  C23  C 0 1 N N N 44.716 32.971 23.458 -3.067 -0.975 1.077  C23  KRX 23 
KRX C24  C24  C 0 1 N N N 43.365 35.649 25.679 -6.689 -0.241 0.356  C24  KRX 24 
KRX C25  C25  C 0 1 N N N 42.925 35.199 27.061 -7.333 1.124  0.104  C25  KRX 25 
KRX F26  F26  F 0 1 N N N 41.814 35.918 27.383 -7.057 1.535  -1.205 F26  KRX 26 
KRX F27  F27  F 0 1 N N N 42.545 33.886 27.071 -8.717 1.027  0.280  F27  KRX 27 
KRX F28  F28  F 0 1 N N N 43.889 35.416 28.028 -6.813 2.059  1.006  F28  KRX 28 
KRX H11C H11C H 0 0 N N N 51.475 26.432 16.563 9.026  4.022  0.180  H11C KRX 29 
KRX H12C H12C H 0 0 N N N 50.768 26.574 18.207 9.287  2.493  1.055  H12C KRX 30 
KRX H13C H13C H 0 0 N N N 51.282 28.049 17.320 9.339  2.521  -0.724 H13C KRX 31 
KRX H4   H4   H 0 1 N N N 54.509 26.501 20.027 9.083  0.629  0.130  H4   KRX 32 
KRX H8   H8   H 0 1 N N N 51.181 28.849 18.772 4.984  1.828  0.040  H8   KRX 33 
KRX H5   H5   H 0 1 N N N 54.572 27.762 22.148 8.402  -1.733 0.074  H5   KRX 34 
KRX H6   H6   H 0 1 N N N 52.909 29.513 22.593 6.018  -2.330 -0.004 H6   KRX 35 
KRX H10  H10  H 0 1 N N N 51.204 30.388 23.087 4.275  -2.763 0.126  H10  KRX 36 
KRX H11  H11  H 0 1 N N N 49.345 31.995 23.432 1.865  -3.343 0.046  H11  KRX 37 
KRX H13  H13  H 0 1 N N N 48.655 31.894 19.252 0.998  0.851  -0.289 H13  KRX 38 
KRX H17  H17  H 0 1 N N N 47.139 32.013 23.187 -0.773 0.354  -0.343 H17  KRX 39 
KRX H18  H18  H 0 1 N N N 45.609 34.282 22.017 -2.678 -1.794 -0.880 H18  KRX 40 
KRX H191 H191 H 0 0 N N N 46.836 34.117 24.807 -3.051 1.220  -0.565 H191 KRX 41 
KRX H192 H192 H 0 0 N N N 47.228 35.302 23.515 -2.888 0.338  -2.103 H192 KRX 42 
KRX H231 H231 H 0 0 N N N 44.248 32.396 22.646 -2.583 -1.808 1.586  H231 KRX 43 
KRX H232 H232 H 0 0 N N N 45.050 32.283 24.249 -2.870 -0.051 1.621  H232 KRX 44 
KRX H201 H201 H 0 0 N N N 45.704 36.320 25.141 -5.272 0.808  -1.577 H201 KRX 45 
KRX H202 H202 H 0 0 N N N 44.854 36.090 23.575 -4.944 -0.941 -1.595 H202 KRX 46 
KRX H221 H221 H 0 0 N N N 42.848 33.376 24.452 -4.974 -1.291 2.029  H221 KRX 47 
KRX H222 H222 H 0 0 N N N 43.336 34.610 23.242 -4.772 -2.151 0.485  H222 KRX 48 
KRX H241 H241 H 0 0 N N N 43.829 36.643 25.759 -7.014 -0.943 -0.412 H241 KRX 49 
KRX H242 H242 H 0 0 N N N 42.482 35.708 25.026 -6.992 -0.609 1.336  H242 KRX 50 
# 
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 
KRX C1  O2   SING N N 1  
KRX O2  C3   SING N N 2  
KRX C3  C4   SING Y N 3  
KRX C3  C8   DOUB Y N 4  
KRX C4  C5   DOUB Y N 5  
KRX C5  C6   SING Y N 6  
KRX C6  C7   DOUB Y N 7  
KRX C7  C8   SING Y N 8  
KRX C7  C9   SING N N 9  
KRX C9  C10  SING Y N 10 
KRX C9  N14  DOUB Y N 11 
KRX C10 C11  DOUB Y N 12 
KRX C11 C12  SING Y N 13 
KRX C12 C13  DOUB Y N 14 
KRX C12 C15  SING N N 15 
KRX C13 N14  SING Y N 16 
KRX C15 O16  DOUB N N 17 
KRX C15 N17  SING N N 18 
KRX N17 C18  SING N N 19 
KRX C18 C19  SING N N 20 
KRX C18 C23  SING N N 21 
KRX C19 C20  SING N N 22 
KRX C20 N21  SING N N 23 
KRX N21 C22  SING N N 24 
KRX N21 C24  SING N N 25 
KRX C22 C23  SING N N 26 
KRX C24 C25  SING N N 27 
KRX C25 F26  SING N N 28 
KRX C25 F27  SING N N 29 
KRX C25 F28  SING N N 30 
KRX C1  H11C SING N N 31 
KRX C1  H12C SING N N 32 
KRX C1  H13C SING N N 33 
KRX C4  H4   SING N N 34 
KRX C8  H8   SING N N 35 
KRX C5  H5   SING N N 36 
KRX C6  H6   SING N N 37 
KRX C10 H10  SING N N 38 
KRX C11 H11  SING N N 39 
KRX C13 H13  SING N N 40 
KRX N17 H17  SING N N 41 
KRX C18 H18  SING N N 42 
KRX C19 H191 SING N N 43 
KRX C19 H192 SING N N 44 
KRX C23 H231 SING N N 45 
KRX C23 H232 SING N N 46 
KRX C20 H201 SING N N 47 
KRX C20 H202 SING N N 48 
KRX C22 H221 SING N N 49 
KRX C22 H222 SING N N 50 
KRX C24 H241 SING N N 51 
KRX C24 H242 SING N N 52 
# 
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 
KRX SMILES           ACDLabs              12.01 "FC(F)(F)CN3CCC(NC(=O)c1ccc(nc1)c2cccc(OC)c2)CC3"                                                                                                   
KRX InChI            InChI                1.03  "InChI=1S/C20H22F3N3O2/c1-28-17-4-2-3-14(11-17)18-6-5-15(12-24-18)19(27)25-16-7-9-26(10-8-16)13-20(21,22)23/h2-6,11-12,16H,7-10,13H2,1H3,(H,25,27)" 
KRX InChIKey         InChI                1.03  KJXMFUFGGQJXRP-UHFFFAOYSA-N                                                                                                                         
KRX SMILES_CANONICAL CACTVS               3.385 "COc1cccc(c1)c2ccc(cn2)C(=O)NC3CCN(CC3)CC(F)(F)F"                                                                                                   
KRX SMILES           CACTVS               3.385 "COc1cccc(c1)c2ccc(cn2)C(=O)NC3CCN(CC3)CC(F)(F)F"                                                                                                   
KRX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cccc(c1)c2ccc(cn2)C(=O)NC3CCN(CC3)CC(F)(F)F"                                                                                                   
KRX SMILES           "OpenEye OEToolkits" 1.7.6 "COc1cccc(c1)c2ccc(cn2)C(=O)NC3CCN(CC3)CC(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 
KRX "SYSTEMATIC NAME" ACDLabs              12.01 "6-(3-methoxyphenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide"       
KRX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-(3-methoxyphenyl)-N-[1-[2,2,2-tris(fluoranyl)ethyl]piperidin-4-yl]pyridine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KRX "Create component" 2015-02-18 EBI  
KRX "Initial release"  2015-06-03 RCSB 
# 
