data_KK1
# 
_chem_comp.id                                    KK1 
_chem_comp.name                                  "6-(4-methoxyphenyl)-N~4~-octylpyrimidine-2,4-diamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H28 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-05-06 
_chem_comp.pdbx_modified_date                    2014-07-11 
_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                        328.452 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KK1 
_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        4QAA 
_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 
KK1 C01 C01 C 0 1 N N N -6.426 -15.357 61.975 9.953  -1.753 0.004  C01 KK1 1  
KK1 C02 C02 C 0 1 N N N -6.297 -13.812 61.934 8.452  -2.049 -0.000 C02 KK1 2  
KK1 C03 C03 C 0 1 N N N -6.899 -13.183 60.648 7.672  -0.733 0.002  C03 KK1 3  
KK1 C04 C04 C 0 1 N N N -6.586 -11.655 60.499 6.171  -1.030 -0.001 C04 KK1 4  
KK1 C05 C05 C 0 1 N N N -6.108 -11.243 59.039 5.391  0.286  0.001  C05 KK1 5  
KK1 C06 C06 C 0 1 N N N -7.069 -11.747 57.881 3.890  -0.011 -0.002 C06 KK1 6  
KK1 C07 C07 C 0 1 N N N -6.463 -11.854 56.391 3.110  1.305  0.000  C07 KK1 7  
KK1 C08 C08 C 0 1 N N N -7.449 -11.331 55.221 1.609  1.008  -0.004 C08 KK1 8  
KK1 N09 N09 N 0 1 N N N -6.987 -11.550 53.779 0.862  2.268  -0.001 N09 KK1 9  
KK1 C10 C10 C 0 1 Y N N -6.103 -10.666 53.043 -0.524 2.252  -0.004 C10 KK1 10 
KK1 C11 C11 C 0 1 Y N N -6.517 -10.097 51.747 -1.216 1.043  -0.003 C11 KK1 11 
KK1 C12 C12 C 0 1 Y N N -5.576 -9.242  51.055 -2.609 1.077  0.000  C12 KK1 12 
KK1 N13 N13 N 0 1 Y N N -4.360 -8.993  51.616 -3.228 2.258  0.002  N13 KK1 13 
KK1 C14 C14 C 0 1 Y N N -4.024 -9.555  52.820 -2.536 3.386  0.001  C14 KK1 14 
KK1 N15 N15 N 0 1 N N N -2.736 -9.272  53.368 -3.214 4.592  0.004  N15 KK1 15 
KK1 N16 N16 N 0 1 Y N N -4.851 -10.387 53.575 -1.211 3.391  -0.002 N16 KK1 16 
KK1 C17 C17 C 0 1 Y N N -5.817 -8.509  49.642 -3.392 -0.182 0.001  C17 KK1 17 
KK1 C18 C18 C 0 1 Y N N -6.298 -9.185  48.494 -4.786 -0.138 0.003  C18 KK1 18 
KK1 C19 C19 C 0 1 Y N N -6.491 -8.547  47.191 -5.511 -1.311 0.004  C19 KK1 19 
KK1 C20 C20 C 0 1 Y N N -6.189 -7.181  47.002 -4.855 -2.535 0.002  C20 KK1 20 
KK1 O21 O21 O 0 1 N N N -6.374 -6.573  45.781 -5.572 -3.688 0.002  O21 KK1 21 
KK1 C22 C22 C 0 1 N N N -5.752 -5.257  45.579 -4.833 -4.911 -0.000 C22 KK1 22 
KK1 C23 C23 C 0 1 Y N N -5.689 -6.479  48.115 -3.467 -2.582 -0.002 C23 KK1 23 
KK1 C24 C24 C 0 1 Y N N -5.515 -7.142  49.378 -2.736 -1.413 -0.007 C24 KK1 24 
KK1 H1  H1  H 0 1 N N N -5.983 -15.738 62.907 10.211 -1.175 -0.884 H1  KK1 25 
KK1 H2  H2  H 0 1 N N N -7.489 -15.637 61.934 10.208 -1.181 0.896  H2  KK1 26 
KK1 H3  H3  H 0 1 N N N -5.898 -15.792 61.113 10.509 -2.690 0.002  H3  KK1 27 
KK1 H4  H4  H 0 1 N N N -5.230 -13.549 61.986 8.197  -2.621 -0.892 H4  KK1 28 
KK1 H5  H5  H 0 1 N N N -6.821 -13.394 62.806 8.194  -2.627 0.888  H5  KK1 29 
KK1 H6  H6  H 0 1 N N N -7.991 -13.315 60.673 7.927  -0.162 0.895  H6  KK1 30 
KK1 H7  H7  H 0 1 N N N -6.486 -13.710 59.775 7.930  -0.156 -0.885 H7  KK1 31 
KK1 H8  H8  H 0 1 N N N -5.791 -11.391 61.213 5.916  -1.602 -0.893 H8  KK1 32 
KK1 H9  H9  H 0 1 N N N -7.497 -11.088 60.740 5.912  -1.608 0.887  H9  KK1 33 
KK1 H10 H10 H 0 1 N N N -5.108 -11.669 58.869 5.646  0.858  0.894  H10 KK1 34 
KK1 H11 H11 H 0 1 N N N -6.052 -10.146 58.990 5.649  0.863  -0.886 H11 KK1 35 
KK1 H12 H12 H 0 1 N N N -7.922 -11.054 57.839 3.635  -0.583 -0.895 H12 KK1 36 
KK1 H13 H13 H 0 1 N N N -7.424 -12.749 58.163 3.631  -0.589 0.885  H13 KK1 37 
KK1 H14 H14 H 0 1 N N N -6.226 -12.910 56.193 3.365  1.877  0.892  H14 KK1 38 
KK1 H15 H15 H 0 1 N N N -5.540 -11.257 56.353 3.368  1.882  -0.888 H15 KK1 39 
KK1 H16 H16 H 0 1 N N N -7.591 -10.250 55.364 1.354  0.436  -0.896 H16 KK1 40 
KK1 H17 H17 H 0 1 N N N -8.413 -11.847 55.343 1.350  0.431  0.884  H17 KK1 41 
KK1 H18 H18 H 0 1 N N N -7.825 -11.601 53.236 1.337  3.114  0.002  H18 KK1 42 
KK1 H19 H19 H 0 1 N N N -7.489 -10.311 51.328 -0.686 0.102  -0.005 H19 KK1 43 
KK1 H20 H20 H 0 1 N N N -2.236 -8.665  52.750 -4.184 4.603  0.006  H20 KK1 44 
KK1 H21 H21 H 0 1 N N N -2.843 -8.828  54.258 -2.720 5.427  0.003  H21 KK1 45 
KK1 H22 H22 H 0 1 N N N -6.537 -10.234 48.586 -5.297 0.813  0.005  H22 KK1 46 
KK1 H23 H23 H 0 1 N N N -6.869 -9.129  46.363 -6.590 -1.277 0.006  H23 KK1 47 
KK1 H24 H24 H 0 1 N N N -5.981 -4.894  44.566 -4.204 -4.957 0.888  H24 KK1 48 
KK1 H25 H25 H 0 1 N N N -6.147 -4.547  46.321 -5.525 -5.754 0.000  H25 KK1 49 
KK1 H26 H26 H 0 1 N N N -4.662 -5.344  45.699 -4.207 -4.956 -0.891 H26 KK1 50 
KK1 H27 H27 H 0 1 N N N -5.434 -5.434  48.019 -2.959 -3.535 -0.003 H27 KK1 51 
KK1 H28 H28 H 0 1 N N N -5.123 -6.555  50.195 -1.657 -1.450 -0.010 H28 KK1 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 
KK1 C22 O21 SING N N 1  
KK1 O21 C20 SING N N 2  
KK1 C20 C19 DOUB Y N 3  
KK1 C20 C23 SING Y N 4  
KK1 C19 C18 SING Y N 5  
KK1 C23 C24 DOUB Y N 6  
KK1 C18 C17 DOUB Y N 7  
KK1 C24 C17 SING Y N 8  
KK1 C17 C12 SING N N 9  
KK1 C12 N13 DOUB Y N 10 
KK1 C12 C11 SING Y N 11 
KK1 N13 C14 SING Y N 12 
KK1 C11 C10 DOUB Y N 13 
KK1 C14 N15 SING N N 14 
KK1 C14 N16 DOUB Y N 15 
KK1 C10 N16 SING Y N 16 
KK1 C10 N09 SING N N 17 
KK1 N09 C08 SING N N 18 
KK1 C08 C07 SING N N 19 
KK1 C07 C06 SING N N 20 
KK1 C06 C05 SING N N 21 
KK1 C05 C04 SING N N 22 
KK1 C04 C03 SING N N 23 
KK1 C03 C02 SING N N 24 
KK1 C02 C01 SING N N 25 
KK1 C01 H1  SING N N 26 
KK1 C01 H2  SING N N 27 
KK1 C01 H3  SING N N 28 
KK1 C02 H4  SING N N 29 
KK1 C02 H5  SING N N 30 
KK1 C03 H6  SING N N 31 
KK1 C03 H7  SING N N 32 
KK1 C04 H8  SING N N 33 
KK1 C04 H9  SING N N 34 
KK1 C05 H10 SING N N 35 
KK1 C05 H11 SING N N 36 
KK1 C06 H12 SING N N 37 
KK1 C06 H13 SING N N 38 
KK1 C07 H14 SING N N 39 
KK1 C07 H15 SING N N 40 
KK1 C08 H16 SING N N 41 
KK1 C08 H17 SING N N 42 
KK1 N09 H18 SING N N 43 
KK1 C11 H19 SING N N 44 
KK1 N15 H20 SING N N 45 
KK1 N15 H21 SING N N 46 
KK1 C18 H22 SING N N 47 
KK1 C19 H23 SING N N 48 
KK1 C22 H24 SING N N 49 
KK1 C22 H25 SING N N 50 
KK1 C22 H26 SING N N 51 
KK1 C23 H27 SING N N 52 
KK1 C24 H28 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 
KK1 SMILES           ACDLabs              12.01 "n2c(c1ccc(OC)cc1)cc(nc2N)NCCCCCCCC"                                                                                                 
KK1 InChI            InChI                1.03  "InChI=1S/C19H28N4O/c1-3-4-5-6-7-8-13-21-18-14-17(22-19(20)23-18)15-9-11-16(24-2)12-10-15/h9-12,14H,3-8,13H2,1-2H3,(H3,20,21,22,23)" 
KK1 InChIKey         InChI                1.03  HPTZTRACBOHBMX-UHFFFAOYSA-N                                                                                                          
KK1 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCNc1cc(nc(N)n1)c2ccc(OC)cc2"                                                                                                 
KK1 SMILES           CACTVS               3.385 "CCCCCCCCNc1cc(nc(N)n1)c2ccc(OC)cc2"                                                                                                 
KK1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCNc1cc(nc(n1)N)c2ccc(cc2)OC"                                                                                                 
KK1 SMILES           "OpenEye OEToolkits" 1.7.6 "CCCCCCCCNc1cc(nc(n1)N)c2ccc(cc2)OC"                                                                                                 
# 
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 
KK1 "SYSTEMATIC NAME" ACDLabs              12.01 "6-(4-methoxyphenyl)-N~4~-octylpyrimidine-2,4-diamine" 
KK1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-(4-methoxyphenyl)-N4-octyl-pyrimidine-2,4-diamine"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KK1 "Create component" 2014-05-06 RCSB 
KK1 "Initial release"  2014-07-16 RCSB 
# 
