data_BY7
# 
_chem_comp.id                                    BY7 
_chem_comp.name                                  "6-(2-{3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl}ethyl)-4-methylpyridin-2-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H26 F3 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-09-05 
_chem_comp.pdbx_modified_date                    2018-07-06 
_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                        365.436 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BY7 
_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        6AUU 
_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 
BY7 F20 F1  F 0 1 N N N 9.436  -1.858 28.763 1.359  -4.457 0.829  F20 BY7 1  
BY7 C17 C1  C 0 1 N N N 8.324  -2.072 28.074 1.680  -3.712 -0.311 C17 BY7 2  
BY7 F18 F2  F 0 1 N N N 7.319  -1.986 28.929 3.041  -3.859 -0.597 F18 BY7 3  
BY7 F19 F3  F 0 1 N N N 8.351  -3.302 27.593 0.924  -4.170 -1.395 F19 BY7 4  
BY7 C13 C2  C 0 1 Y N N 8.152  -1.076 26.931 1.372  -2.258 -0.063 C13 BY7 5  
BY7 C14 C3  C 0 1 Y N N 6.931  -0.418 26.746 2.341  -1.427 0.469  C14 BY7 6  
BY7 C15 C4  C 0 1 Y N N 6.753  0.497  25.705 2.059  -0.094 0.697  C15 BY7 7  
BY7 C21 C5  C 0 1 N N N 5.430  1.205  25.522 3.115  0.812  1.277  C21 BY7 8  
BY7 C22 C6  C 0 1 N N N 5.586  2.673  25.906 3.927  1.441  0.143  C22 BY7 9  
BY7 C23 C7  C 0 1 N N N 4.222  3.337  26.068 4.999  2.360  0.733  C23 BY7 10 
BY7 N24 N1  N 0 1 N N N 4.364  4.657  26.703 5.778  2.964  -0.356 N24 BY7 11 
BY7 C26 C8  C 0 1 N N N 3.701  4.641  28.014 4.946  3.869  -1.160 C26 BY7 12 
BY7 C25 C9  C 0 1 N N N 3.726  5.670  25.851 6.960  3.662  0.167  C25 BY7 13 
BY7 C12 C10 C 0 1 Y N N 9.191  -0.800 26.031 0.124  -1.753 -0.373 C12 BY7 14 
BY7 C11 C11 C 0 1 Y N N 9.016  0.122  24.987 -0.158 -0.418 -0.147 C11 BY7 15 
BY7 C16 C12 C 0 1 Y N N 7.794  0.763  24.823 0.808  0.410  0.391  C16 BY7 16 
BY7 C09 C13 C 0 1 N N N 10.134 0.424  24.011 -1.520 0.133  -0.485 C09 BY7 17 
BY7 C08 C14 C 0 1 N N N 11.093 1.513  24.497 -2.441 -0.004 0.728  C08 BY7 18 
BY7 C06 C15 C 0 1 Y N N 12.373 1.329  23.704 -3.803 0.547  0.390  C06 BY7 19 
BY7 N01 N2  N 0 1 Y N N 13.249 0.368  24.070 -3.911 1.781  -0.063 N01 BY7 20 
BY7 C02 C16 C 0 1 Y N N 14.395 0.158  23.389 -5.087 2.306  -0.373 C02 BY7 21 
BY7 N02 N3  N 0 1 N N N 15.239 -0.820 23.808 -5.155 3.611  -0.847 N02 BY7 22 
BY7 C03 C17 C 0 1 Y N N 14.694 0.936  22.260 -6.254 1.562  -0.230 C03 BY7 23 
BY7 C04 C18 C 0 1 Y N N 13.801 1.921  21.855 -6.171 0.265  0.242  C04 BY7 24 
BY7 C05 C19 C 0 1 Y N N 12.637 2.116  22.579 -4.919 -0.249 0.551  C05 BY7 25 
BY7 C07 C20 C 0 1 N N N 14.079 2.775  20.631 -7.412 -0.574 0.412  C07 BY7 26 
BY7 H1  H1  H 0 1 N N N 6.112  -0.621 27.420 3.318  -1.821 0.707  H1  BY7 27 
BY7 H2  H2  H 0 1 N N N 5.117  1.132  24.470 2.638  1.598  1.862  H2  BY7 28 
BY7 H3  H3  H 0 1 N N N 4.670  0.736  26.165 3.777  0.231  1.920  H3  BY7 29 
BY7 H4  H4  H 0 1 N N N 6.136  2.741  26.856 4.404  0.655  -0.442 H4  BY7 30 
BY7 H5  H5  H 0 1 N N N 6.150  3.194  25.118 3.264  2.021  -0.499 H5  BY7 31 
BY7 H6  H6  H 0 1 N N N 3.759  3.460  25.078 4.522  3.146  1.318  H6  BY7 32 
BY7 H7  H7  H 0 1 N N N 3.582  2.700  26.696 5.661  1.780  1.375  H7  BY7 33 
BY7 H9  H9  H 0 1 N N N 4.175  3.884  28.656 4.557  4.665  -0.525 H9  BY7 34 
BY7 H10 H10 H 0 1 N N N 3.795  5.631  28.484 5.548  4.303  -1.959 H10 BY7 35 
BY7 H11 H11 H 0 1 N N N 2.637  4.396  27.883 4.116  3.311  -1.593 H11 BY7 36 
BY7 H12 H12 H 0 1 N N N 3.828  6.660  26.319 7.595  2.953  0.700  H12 BY7 37 
BY7 H13 H13 H 0 1 N N N 4.213  5.679  24.865 7.519  4.100  -0.660 H13 BY7 38 
BY7 H14 H14 H 0 1 N N N 2.659  5.429  25.731 6.644  4.450  0.850  H14 BY7 39 
BY7 H15 H15 H 0 1 N N N 10.140 -1.304 26.143 -0.632 -2.400 -0.793 H15 BY7 40 
BY7 H16 H16 H 0 1 N N N 7.654  1.465  24.014 0.588  1.453  0.568  H16 BY7 41 
BY7 H17 H17 H 0 1 N N N 9.687  0.753  23.061 -1.429 1.184  -0.756 H17 BY7 42 
BY7 H18 H18 H 0 1 N N N 10.710 -0.498 23.846 -1.938 -0.424 -1.324 H18 BY7 43 
BY7 H19 H19 H 0 1 N N N 11.290 1.396  25.573 -2.532 -1.056 0.999  H19 BY7 44 
BY7 H20 H20 H 0 1 N N N 10.667 2.509  24.308 -2.023 0.552  1.567  H20 BY7 45 
BY7 H21 H21 H 0 1 N N N 14.856 -1.268 24.616 -4.344 4.133  -0.949 H21 BY7 46 
BY7 H22 H22 H 0 1 N N N 15.358 -1.493 23.078 -6.014 4.000  -1.075 H22 BY7 47 
BY7 H23 H23 H 0 1 N N N 15.609 0.771  21.711 -7.212 1.993  -0.483 H23 BY7 48 
BY7 H24 H24 H 0 1 N N N 11.933 2.876  22.275 -4.820 -1.259 0.922  H24 BY7 49 
BY7 H25 H25 H 0 1 N N N 13.656 2.288  19.740 -7.610 -1.120 -0.510 H25 BY7 50 
BY7 H26 H26 H 0 1 N N N 13.617 3.765  20.762 -7.264 -1.281 1.228  H26 BY7 51 
BY7 H27 H27 H 0 1 N N N 15.165 2.891  20.504 -8.259 0.073  0.641  H27 BY7 52 
# 
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 
BY7 C07 C04 SING N N 1  
BY7 C04 C03 DOUB Y N 2  
BY7 C04 C05 SING Y N 3  
BY7 C03 C02 SING Y N 4  
BY7 C05 C06 DOUB Y N 5  
BY7 C02 N02 SING N N 6  
BY7 C02 N01 DOUB Y N 7  
BY7 C06 N01 SING Y N 8  
BY7 C06 C08 SING N N 9  
BY7 C09 C08 SING N N 10 
BY7 C09 C11 SING N N 11 
BY7 C16 C11 DOUB Y N 12 
BY7 C16 C15 SING Y N 13 
BY7 C11 C12 SING Y N 14 
BY7 C21 C15 SING N N 15 
BY7 C21 C22 SING N N 16 
BY7 C15 C14 DOUB Y N 17 
BY7 C25 N24 SING N N 18 
BY7 C22 C23 SING N N 19 
BY7 C12 C13 DOUB Y N 20 
BY7 C23 N24 SING N N 21 
BY7 N24 C26 SING N N 22 
BY7 C14 C13 SING Y N 23 
BY7 C13 C17 SING N N 24 
BY7 F19 C17 SING N N 25 
BY7 C17 F20 SING N N 26 
BY7 C17 F18 SING N N 27 
BY7 C14 H1  SING N N 28 
BY7 C21 H2  SING N N 29 
BY7 C21 H3  SING N N 30 
BY7 C22 H4  SING N N 31 
BY7 C22 H5  SING N N 32 
BY7 C23 H6  SING N N 33 
BY7 C23 H7  SING N N 34 
BY7 C26 H9  SING N N 35 
BY7 C26 H10 SING N N 36 
BY7 C26 H11 SING N N 37 
BY7 C25 H12 SING N N 38 
BY7 C25 H13 SING N N 39 
BY7 C25 H14 SING N N 40 
BY7 C12 H15 SING N N 41 
BY7 C16 H16 SING N N 42 
BY7 C09 H17 SING N N 43 
BY7 C09 H18 SING N N 44 
BY7 C08 H19 SING N N 45 
BY7 C08 H20 SING N N 46 
BY7 N02 H21 SING N N 47 
BY7 N02 H22 SING N N 48 
BY7 C03 H23 SING N N 49 
BY7 C05 H24 SING N N 50 
BY7 C07 H25 SING N N 51 
BY7 C07 H26 SING N N 52 
BY7 C07 H27 SING N N 53 
# 
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 
BY7 SMILES           ACDLabs              12.01 "FC(F)(F)c1cc(CCCN(C)C)cc(c1)CCc2nc(N)cc(c2)C"                                                                                  
BY7 InChI            InChI                1.03  "InChI=1S/C20H26F3N3/c1-14-9-18(25-19(24)10-14)7-6-16-11-15(5-4-8-26(2)3)12-17(13-16)20(21,22)23/h9-13H,4-8H2,1-3H3,(H2,24,25)" 
BY7 InChIKey         InChI                1.03  CTKGSJUPWJLHAK-UHFFFAOYSA-N                                                                                                     
BY7 SMILES_CANONICAL CACTVS               3.385 "CN(C)CCCc1cc(CCc2cc(C)cc(N)n2)cc(c1)C(F)(F)F"                                                                                  
BY7 SMILES           CACTVS               3.385 "CN(C)CCCc1cc(CCc2cc(C)cc(N)n2)cc(c1)C(F)(F)F"                                                                                  
BY7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)C(F)(F)F)CCCN(C)C"                                                                                  
BY7 SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)C(F)(F)F)CCCN(C)C"                                                                                  
# 
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 
BY7 "SYSTEMATIC NAME" ACDLabs              12.01 "6-(2-{3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl}ethyl)-4-methylpyridin-2-amine"  
BY7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-pyridin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BY7 "Create component" 2017-09-05 RCSB 
BY7 "Initial release"  2018-07-11 RCSB 
# 
