data_1Q5
# 
_chem_comp.id                                    1Q5 
_chem_comp.name                                  "3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)pyridin-4-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H30 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-04-24 
_chem_comp.pdbx_modified_date                    2013-07-12 
_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                        326.476 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1Q5 
_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        4K5Y 
_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 
1Q5 C18 C18 C 0 1 N N N -41.002 -18.252 33.256 -0.308 2.410  -2.011 C18 1Q5 1  
1Q5 C20 C20 C 0 1 N N N -44.996 -19.957 35.878 -4.545 0.177  -0.161 C20 1Q5 2  
1Q5 C1  C1  C 0 1 Y N N -37.999 -21.731 35.204 2.579  -0.614 0.449  C1  1Q5 3  
1Q5 C17 C17 C 0 1 N N N -41.670 -22.305 37.296 -1.210 -1.984 1.574  C17 1Q5 4  
1Q5 C16 C16 C 0 1 Y N N -41.511 -21.245 36.246 -1.011 -0.827 0.630  C16 1Q5 5  
1Q5 C15 C15 C 0 1 Y N N -42.621 -20.356 35.903 -2.107 -0.157 0.093  C15 1Q5 6  
1Q5 C14 C14 C 0 1 Y N N -42.401 -19.406 34.927 -1.871 0.909  -0.777 C14 1Q5 7  
1Q5 C13 C13 C 0 1 Y N N -41.176 -19.302 34.303 -0.571 1.260  -1.073 C13 1Q5 8  
1Q5 C11 C11 C 0 1 Y N N -40.245 -21.054 35.527 0.266  -0.410 0.287  C11 1Q5 9  
1Q5 C6  C6  C 0 1 Y N N -37.752 -22.233 33.840 3.207  -1.146 -0.669 C6  1Q5 10 
1Q5 C7  C7  C 0 1 N N N -34.109 -21.301 33.386 6.466  0.758  -0.679 C7  1Q5 11 
1Q5 C8  C8  C 0 1 N N N -38.858 -22.894 33.075 2.518  -2.209 -1.486 C8  1Q5 12 
1Q5 C9  C9  C 0 1 N N N -37.085 -20.579 37.295 2.532  0.951  2.407  C9  1Q5 13 
1Q5 C5  C5  C 0 1 Y N N -36.493 -22.079 33.286 4.463  -0.701 -1.031 C5  1Q5 14 
1Q5 C4  C4  C 0 1 Y N N -35.468 -21.461 34.003 5.095  0.274  -0.282 C4  1Q5 15 
1Q5 C3  C3  C 0 1 Y N N -35.653 -20.979 35.288 4.472  0.805  0.832  C3  1Q5 16 
1Q5 C2  C2  C 0 1 Y N N -36.879 -21.095 35.911 3.213  0.368  1.196  C2  1Q5 17 
1Q5 C24 C24 C 0 1 N N N -45.009 -18.430 37.839 -5.503 -1.913 -1.139 C24 1Q5 18 
1Q5 C23 C23 C 0 1 N N N -45.855 -19.271 36.915 -5.767 -0.744 -0.189 C23 1Q5 19 
1Q5 C21 C21 C 0 1 N N N -45.795 -21.066 35.229 -4.855 1.409  0.691  C21 1Q5 20 
1Q5 C22 C22 C 0 1 N N N -44.886 -22.010 34.488 -3.682 2.388  0.618  C22 1Q5 21 
1Q5 N19 N19 N 0 1 N N N -43.811 -20.471 36.518 -3.405 -0.541 0.415  N19 1Q5 22 
1Q5 N12 N12 N 0 1 Y N N -40.142 -20.103 34.600 0.445  0.603  -0.546 N12 1Q5 23 
1Q5 O10 O10 O 0 1 N N N -39.201 -21.855 35.817 1.343  -1.051 0.807  O10 1Q5 24 
1Q5 H1  H1  H 0 1 N N N -39.978 -18.297 32.857 -0.250 2.038  -3.034 H1  1Q5 25 
1Q5 H2  H2  H 0 1 N N N -41.720 -18.424 32.441 -1.117 3.136  -1.933 H2  1Q5 26 
1Q5 H3  H3  H 0 1 N N N -41.180 -17.261 33.698 0.636  2.887  -1.744 H3  1Q5 27 
1Q5 H4  H4  H 0 1 N N N -44.715 -19.224 35.107 -4.303 0.489  -1.177 H4  1Q5 28 
1Q5 H5  H5  H 0 1 N N N -41.397 -21.893 38.278 -1.264 -2.912 1.005  H5  1Q5 29 
1Q5 H6  H6  H 0 1 N N N -42.716 -22.644 37.319 -0.372 -2.033 2.270  H6  1Q5 30 
1Q5 H7  H7  H 0 1 N N N -41.014 -23.156 37.060 -2.136 -1.844 2.131  H7  1Q5 31 
1Q5 H8  H8  H 0 1 N N N -43.199 -18.734 34.648 -2.696 1.452  -1.213 H8  1Q5 32 
1Q5 H9  H9  H 0 1 N N N -34.060 -20.342 32.849 6.369  1.602  -1.362 H9  1Q5 33 
1Q5 H10 H10 H 0 1 N N N -33.344 -21.318 34.176 7.013  1.070  0.210  H10 1Q5 34 
1Q5 H11 H11 H 0 1 N N N -33.927 -22.126 32.681 7.006  -0.049 -1.174 H11 1Q5 35 
1Q5 H12 H12 H 0 1 N N N -38.848 -23.976 33.275 1.925  -1.737 -2.270 H12 1Q5 36 
1Q5 H13 H13 H 0 1 N N N -39.824 -22.472 33.389 3.266  -2.860 -1.939 H13 1Q5 37 
1Q5 H14 H14 H 0 1 N N N -38.714 -22.719 31.999 1.866  -2.797 -0.841 H14 1Q5 38 
1Q5 H15 H15 H 0 1 N N N -36.854 -21.373 38.021 2.796  0.367  3.289  H15 1Q5 39 
1Q5 H16 H16 H 0 1 N N N -36.421 -19.719 37.468 2.857  1.983  2.544  H16 1Q5 40 
1Q5 H17 H17 H 0 1 N N N -38.132 -20.264 37.417 1.452  0.926  2.264  H17 1Q5 41 
1Q5 H18 H18 H 0 1 N N N -36.302 -22.442 32.287 4.952  -1.115 -1.901 H18 1Q5 42 
1Q5 H19 H19 H 0 1 N N N -34.831 -20.508 35.807 4.968  1.566  1.416  H19 1Q5 43 
1Q5 H20 H20 H 0 1 N N N -45.654 -17.941 38.584 -6.373 -2.569 -1.159 H20 1Q5 44 
1Q5 H21 H21 H 0 1 N N N -44.278 -19.072 38.352 -5.314 -1.530 -2.142 H21 1Q5 45 
1Q5 H22 H22 H 0 1 N N N -44.478 -17.664 37.254 -4.633 -2.473 -0.794 H22 1Q5 46 
1Q5 H23 H23 H 0 1 N N N -46.586 -18.625 36.407 -5.956 -1.127 0.814  H23 1Q5 47 
1Q5 H24 H24 H 0 1 N N N -46.386 -20.033 37.505 -6.636 -0.184 -0.534 H24 1Q5 48 
1Q5 H25 H25 H 0 1 N N N -46.514 -20.627 34.522 -5.756 1.894  0.315  H25 1Q5 49 
1Q5 H26 H26 H 0 1 N N N -46.338 -21.623 36.007 -5.011 1.105  1.726  H26 1Q5 50 
1Q5 H27 H27 H 0 1 N N N -45.485 -22.808 34.024 -3.902 3.266  1.225  H27 1Q5 51 
1Q5 H28 H28 H 0 1 N N N -44.342 -21.458 33.707 -2.780 1.904  0.993  H28 1Q5 52 
1Q5 H29 H29 H 0 1 N N N -44.166 -22.454 35.192 -3.526 2.692  -0.417 H29 1Q5 53 
1Q5 H30 H30 H 0 1 N N N -43.730 -20.003 37.398 -3.556 -1.284 1.020  H30 1Q5 54 
# 
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 
1Q5 C8  C6  SING N N 1  
1Q5 C18 C13 SING N N 2  
1Q5 C5  C6  DOUB Y N 3  
1Q5 C5  C4  SING Y N 4  
1Q5 C7  C4  SING N N 5  
1Q5 C6  C1  SING Y N 6  
1Q5 C4  C3  DOUB Y N 7  
1Q5 C13 N12 DOUB Y N 8  
1Q5 C13 C14 SING Y N 9  
1Q5 C22 C21 SING N N 10 
1Q5 N12 C11 SING Y N 11 
1Q5 C14 C15 DOUB Y N 12 
1Q5 C1  O10 SING N N 13 
1Q5 C1  C2  DOUB Y N 14 
1Q5 C21 C20 SING N N 15 
1Q5 C3  C2  SING Y N 16 
1Q5 C11 O10 SING N N 17 
1Q5 C11 C16 DOUB Y N 18 
1Q5 C20 N19 SING N N 19 
1Q5 C20 C23 SING N N 20 
1Q5 C15 C16 SING Y N 21 
1Q5 C15 N19 SING N N 22 
1Q5 C2  C9  SING N N 23 
1Q5 C16 C17 SING N N 24 
1Q5 C23 C24 SING N N 25 
1Q5 C18 H1  SING N N 26 
1Q5 C18 H2  SING N N 27 
1Q5 C18 H3  SING N N 28 
1Q5 C20 H4  SING N N 29 
1Q5 C17 H5  SING N N 30 
1Q5 C17 H6  SING N N 31 
1Q5 C17 H7  SING N N 32 
1Q5 C14 H8  SING N N 33 
1Q5 C7  H9  SING N N 34 
1Q5 C7  H10 SING N N 35 
1Q5 C7  H11 SING N N 36 
1Q5 C8  H12 SING N N 37 
1Q5 C8  H13 SING N N 38 
1Q5 C8  H14 SING N N 39 
1Q5 C9  H15 SING N N 40 
1Q5 C9  H16 SING N N 41 
1Q5 C9  H17 SING N N 42 
1Q5 C5  H18 SING N N 43 
1Q5 C3  H19 SING N N 44 
1Q5 C24 H20 SING N N 45 
1Q5 C24 H21 SING N N 46 
1Q5 C24 H22 SING N N 47 
1Q5 C23 H23 SING N N 48 
1Q5 C23 H24 SING N N 49 
1Q5 C21 H25 SING N N 50 
1Q5 C21 H26 SING N N 51 
1Q5 C22 H27 SING N N 52 
1Q5 C22 H28 SING N N 53 
1Q5 C22 H29 SING N N 54 
1Q5 N19 H30 SING N N 55 
# 
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 
1Q5 SMILES           ACDLabs              12.01 "O(c1c(cc(cc1C)C)C)c2nc(cc(c2C)NC(CC)CC)C"                                                                                  
1Q5 InChI            InChI                1.03  "InChI=1S/C21H30N2O/c1-8-18(9-2)23-19-12-16(6)22-21(17(19)7)24-20-14(4)10-13(3)11-15(20)5/h10-12,18H,8-9H2,1-7H3,(H,22,23)" 
1Q5 InChIKey         InChI                1.03  VIZBSVDBNLAVAW-UHFFFAOYSA-N                                                                                                 
1Q5 SMILES_CANONICAL CACTVS               3.370 "CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C"                                                                                    
1Q5 SMILES           CACTVS               3.370 "CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C"                                                                                    
1Q5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC(CC)Nc1cc(nc(c1C)Oc2c(cc(cc2C)C)C)C"                                                                                    
1Q5 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(CC)Nc1cc(nc(c1C)Oc2c(cc(cc2C)C)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 
1Q5 "SYSTEMATIC NAME" ACDLabs              12.01 "3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)pyridin-4-amine" 
1Q5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3,6-dimethyl-N-pentan-3-yl-2-(2,4,6-trimethylphenoxy)pyridin-4-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 
1Q5 "Create component" 2013-04-24 RCSB 
1Q5 "Initial release"  2013-07-17 RCSB 
# 
