data_PD1
# 
_chem_comp.id                                    PD1 
_chem_comp.name                                  1-TERT-BUTYL-3-[6-(3,5-DIMETHOXY-PHENYL)-2-(4-DIETHYLAMINO-BUTYLAMINO)-PYRIDO[2,3-D]PYRIMIDIN-7-YL]-UREA 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H41 N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "PD 173074" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-14 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        523.670 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PD1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2FGI 
_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 
PD1 C1   C1   C 0 1 N N N 9.730  6.054  29.136 -1.835 -1.577 11.144 C1   PD1 1  
PD1 C2   C2   C 0 1 N N N 11.162 5.779  28.691 -0.936 -1.394 9.920  C2   PD1 2  
PD1 C3   C3   C 0 1 N N N 13.039 4.691  30.838 0.492  1.802  11.143 C3   PD1 3  
PD1 C4   C4   C 0 1 N N N 12.867 4.016  29.465 0.326  0.290  10.981 C4   PD1 4  
PD1 C5   C5   C 0 1 N N N 10.888 3.313  27.990 0.327  0.120  8.630  C5   PD1 5  
PD1 C6   C6   C 0 1 N N N 10.453 3.887  26.656 -0.541 0.087  7.371  C6   PD1 6  
PD1 C7   C7   C 0 1 N N N 9.454  2.991  25.973 0.355  0.100  6.131  C7   PD1 7  
PD1 C8   C8   C 0 1 N N N 8.950  3.627  24.684 -0.513 0.066  4.872  C8   PD1 8  
PD1 C9   C9   C 0 1 Y N N 7.131  3.072  22.905 -0.218 0.053  2.424  C9   PD1 9  
PD1 C10  C10  C 0 1 Y N N 5.740  2.215  21.295 -2.139 -0.006 1.144  C10  PD1 10 
PD1 C11  C11  C 0 1 Y N N 6.024  3.318  20.486 -1.340 0.004  -0.012 C11  PD1 11 
PD1 C12  C12  C 0 1 Y N N 6.900  4.324  20.976 0.071  0.042  0.136  C12  PD1 12 
PD1 C13  C13  C 0 1 Y N N 5.477  3.467  19.198 -1.899 -0.020 -1.300 C13  PD1 13 
PD1 C14  C14  C 0 1 Y N N 5.821  4.568  18.433 -1.034 -0.006 -2.383 C14  PD1 14 
PD1 C15  C15  C 0 1 Y N N 6.683  5.499  18.979 0.357  0.031  -2.159 C15  PD1 15 
PD1 C16  C16  C 0 1 Y N N 5.298  4.673  17.153 -1.568 -0.032 -3.766 C16  PD1 16 
PD1 C17  C17  C 0 1 Y N N 5.827  3.879  16.133 -2.409 0.986  -4.209 C17  PD1 17 
PD1 C18  C18  C 0 1 Y N N 5.320  3.965  14.851 -2.906 0.960  -5.502 C18  PD1 18 
PD1 C19  C19  C 0 1 Y N N 4.288  4.807  14.541 -2.567 -0.079 -6.356 C19  PD1 19 
PD1 C20  C20  C 0 1 Y N N 3.762  5.589  15.552 -1.730 -1.095 -5.918 C20  PD1 20 
PD1 C21  C21  C 0 1 Y N N 4.247  5.534  16.856 -1.225 -1.072 -4.628 C21  PD1 21 
PD1 C22  C22  C 0 1 N N N 5.081  2.536  12.802 -4.066 1.648  -7.288 C22  PD1 22 
PD1 C23  C23  C 0 1 N N N 1.762  6.211  14.160 -2.061 -1.853 -7.998 C23  PD1 23 
PD1 C24  C24  C 0 1 N N N 7.912  7.643  18.498 2.552  0.081  -3.049 C24  PD1 24 
PD1 C25  C25  C 0 1 N N N 9.237  8.821  20.228 4.838  0.133  -3.891 C25  PD1 25 
PD1 C26  C26  C 0 1 N N N 10.568 8.719  19.551 5.553  0.141  -5.243 C26  PD1 26 
PD1 C27  C27  C 0 1 N N N 8.628  10.193 19.949 5.204  1.399  -3.113 C27  PD1 27 
PD1 C28  C28  C 0 1 N N N 9.434  8.644  21.706 5.269  -1.098 -3.093 C28  PD1 28 
PD1 N1   N1   N 0 1 N N N 11.499 4.326  28.921 -0.528 0.013  9.818  N1   PD1 29 
PD1 N2   N2   N 0 1 N N N 7.751  2.959  24.182 0.345  0.079  3.686  N2   PD1 30 
PD1 N3   N3   N 0 1 Y N N 6.323  2.094  22.542 -1.544 0.018  2.319  N3   PD1 31 
PD1 N4   N4   N 0 1 Y N N 7.429  4.145  22.180 0.580  0.071  1.374  N4   PD1 32 
PD1 N5   N5   N 0 1 Y N N 7.190  5.355  20.203 0.858  0.054  -0.940 N5   PD1 33 
PD1 N6   N6   N 0 1 N N N 7.070  6.652  18.232 1.219  0.044  -3.246 N6   PD1 34 
PD1 N7   N7   N 0 1 N N N 8.360  7.764  19.750 3.389  0.094  -4.105 N7   PD1 35 
PD1 O1   O1   O 0 1 N N N 5.857  3.151  13.858 -3.727 1.953  -5.934 O1   PD1 36 
PD1 O2   O2   O 0 1 N N N 2.689  6.430  15.261 -1.400 -2.111 -6.758 O2   PD1 37 
PD1 O3   O3   O 0 1 N N N 8.225  8.449  17.621 2.999  0.101  -1.919 O3   PD1 38 
PD1 H11  1H1  H 0 1 N N N 9.481  7.127  28.966 -2.720 -0.949 11.043 H11  PD1 39 
PD1 H12  2H1  H 0 1 N N N 8.999  5.371  28.642 -2.138 -2.621 11.220 H12  PD1 40 
PD1 H13A 3H1  H 0 0 N N N 9.552  5.744  30.192 -1.288 -1.291 12.043 H13A PD1 41 
PD1 H21A 1H2  H 0 0 N N N 11.339 6.088  27.634 -0.051 -2.022 10.022 H21A PD1 42 
PD1 H22  2H2  H 0 1 N N N 11.892 6.461  29.184 -1.483 -1.679 9.022  H22  PD1 43 
PD1 H31  1H3  H 0 1 N N N 14.052 4.461  31.241 1.152  2.007  11.986 H31  PD1 44 
PD1 H32  2H3  H 0 1 N N N 12.840 5.787  30.796 0.925  2.220  10.234 H32  PD1 45 
PD1 H33  3H3  H 0 1 N N N 12.228 4.409  31.550 -0.480 2.257  11.324 H33  PD1 46 
PD1 H41  1H4  H 0 1 N N N 13.677 4.297  28.752 -0.134 -0.122 11.878 H41  PD1 47 
PD1 H42  2H4  H 0 1 N N N 13.065 2.919  29.506 1.303  -0.168 10.830 H42  PD1 48 
PD1 H51  1H5  H 0 1 N N N 10.039 2.787  28.485 0.881  1.058  8.664  H51  PD1 49 
PD1 H52  2H5  H 0 1 N N N 11.580 2.452  27.839 1.027  -0.714 8.610  H52  PD1 50 
PD1 H61  1H6  H 0 1 N N N 10.062 4.925  26.765 -1.147 -0.819 7.371  H61  PD1 51 
PD1 H62  2H6  H 0 1 N N N 11.327 4.100  25.998 -1.193 0.960  7.356  H62  PD1 52 
PD1 H71  1H7  H 0 1 N N N 9.868  1.971  25.795 0.961  1.006  6.131  H71  PD1 53 
PD1 H72  2H7  H 0 1 N N N 8.614  2.715  26.652 1.008  -0.773 6.146  H72  PD1 54 
PD1 H81  1H8  H 0 1 N N N 8.781  4.722  24.810 -1.119 -0.839 4.873  H81  PD1 55 
PD1 H82  2H8  H 0 1 N N N 9.750  3.661  23.908 -1.165 0.940  4.858  H82  PD1 56 
PD1 H10  H10  H 0 1 N N N 5.047  1.430  20.945 -3.216 -0.035 1.070  H10  PD1 57 
PD1 H13  H13  H 0 1 N N N 4.777  2.719  18.787 -2.969 -0.050 -1.442 H13  PD1 58 
PD1 H17  H17  H 0 1 N N N 6.652  3.177  16.341 -2.674 1.796  -3.544 H17  PD1 59 
PD1 H19  H19  H 0 1 N N N 3.893  4.853  13.511 -2.955 -0.097 -7.363 H19  PD1 60 
PD1 H21  H21  H 0 1 N N N 3.803  6.165  17.644 -0.574 -1.863 -4.288 H21  PD1 61 
PD1 H221 1H22 H 0 0 N N N 5.511  1.883  12.006 -4.727 2.422  -7.680 H221 PD1 62 
PD1 H222 2H22 H 0 0 N N N 4.264  1.956  13.292 -3.158 1.607  -7.890 H222 PD1 63 
PD1 H223 3H22 H 0 0 N N N 4.524  3.354  12.287 -4.573 0.684  -7.328 H223 PD1 64 
PD1 H231 1H23 H 0 0 N N N 0.903  6.883  13.927 -1.825 -2.646 -8.708 H231 PD1 65 
PD1 H232 2H23 H 0 0 N N N 2.371  6.123  13.230 -3.138 -1.820 -7.836 H232 PD1 66 
PD1 H233 3H23 H 0 0 N N N 1.349  5.181  14.278 -1.724 -0.897 -8.397 H233 PD1 67 
PD1 H261 1H26 H 0 0 N N N 11.012 7.717  19.754 6.631  0.170  -5.084 H261 PD1 68 
PD1 H262 2H26 H 0 0 N N N 10.503 8.937  18.459 5.292  -0.760 -5.798 H262 PD1 69 
PD1 H263 3H26 H 0 0 N N N 11.252 9.550  19.839 5.246  1.019  -5.812 H263 PD1 70 
PD1 H271 1H27 H 0 0 N N N 7.636  10.269 20.453 4.897  2.276  -3.681 H271 PD1 71 
PD1 H272 2H27 H 0 0 N N N 9.312  11.024 20.237 4.694  1.393  -2.149 H272 PD1 72 
PD1 H273 3H27 H 0 0 N N N 8.563  10.411 18.857 6.282  1.428  -2.954 H273 PD1 73 
PD1 H281 1H28 H 0 0 N N N 8.442  8.720  22.210 5.008  -2.000 -3.647 H281 PD1 74 
PD1 H282 2H28 H 0 0 N N N 9.967  7.697  21.954 6.347  -1.069 -2.933 H282 PD1 75 
PD1 H283 3H28 H 0 0 N N N 10.181 9.357  22.125 4.759  -1.104 -2.129 H283 PD1 76 
PD1 HN2  HN2  H 0 1 N N N 7.018  3.172  24.858 1.310  0.105  3.785  HN2  PD1 77 
PD1 HN6  HN6  H 0 1 N N N 6.190  7.119  18.012 0.862  0.028  -4.148 HN6  PD1 78 
PD1 HN7  HN7  H 0 1 N N N 8.020  7.022  20.362 3.032  0.077  -5.007 HN7  PD1 79 
# 
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 
PD1 C1  C2   SING N N 1  
PD1 C1  H11  SING N N 2  
PD1 C1  H12  SING N N 3  
PD1 C1  H13A SING N N 4  
PD1 C2  N1   SING N N 5  
PD1 C2  H21A SING N N 6  
PD1 C2  H22  SING N N 7  
PD1 C3  C4   SING N N 8  
PD1 C3  H31  SING N N 9  
PD1 C3  H32  SING N N 10 
PD1 C3  H33  SING N N 11 
PD1 C4  N1   SING N N 12 
PD1 C4  H41  SING N N 13 
PD1 C4  H42  SING N N 14 
PD1 C5  C6   SING N N 15 
PD1 C5  N1   SING N N 16 
PD1 C5  H51  SING N N 17 
PD1 C5  H52  SING N N 18 
PD1 C6  C7   SING N N 19 
PD1 C6  H61  SING N N 20 
PD1 C6  H62  SING N N 21 
PD1 C7  C8   SING N N 22 
PD1 C7  H71  SING N N 23 
PD1 C7  H72  SING N N 24 
PD1 C8  N2   SING N N 25 
PD1 C8  H81  SING N N 26 
PD1 C8  H82  SING N N 27 
PD1 C9  N2   SING N N 28 
PD1 C9  N3   DOUB Y N 29 
PD1 C9  N4   SING Y N 30 
PD1 C10 C11  DOUB Y N 31 
PD1 C10 N3   SING Y N 32 
PD1 C10 H10  SING N N 33 
PD1 C11 C12  SING Y N 34 
PD1 C11 C13  SING Y N 35 
PD1 C12 N4   DOUB Y N 36 
PD1 C12 N5   SING Y N 37 
PD1 C13 C14  DOUB Y N 38 
PD1 C13 H13  SING N N 39 
PD1 C14 C15  SING Y N 40 
PD1 C14 C16  SING N N 41 
PD1 C15 N5   DOUB Y N 42 
PD1 C15 N6   SING N N 43 
PD1 C16 C17  DOUB Y N 44 
PD1 C16 C21  SING Y N 45 
PD1 C17 C18  SING Y N 46 
PD1 C17 H17  SING N N 47 
PD1 C18 C19  DOUB Y N 48 
PD1 C18 O1   SING N N 49 
PD1 C19 C20  SING Y N 50 
PD1 C19 H19  SING N N 51 
PD1 C20 C21  DOUB Y N 52 
PD1 C20 O2   SING N N 53 
PD1 C21 H21  SING N N 54 
PD1 C22 O1   SING N N 55 
PD1 C22 H221 SING N N 56 
PD1 C22 H222 SING N N 57 
PD1 C22 H223 SING N N 58 
PD1 C23 O2   SING N N 59 
PD1 C23 H231 SING N N 60 
PD1 C23 H232 SING N N 61 
PD1 C23 H233 SING N N 62 
PD1 C24 N6   SING N N 63 
PD1 C24 N7   SING N N 64 
PD1 C24 O3   DOUB N N 65 
PD1 C25 C26  SING N N 66 
PD1 C25 C27  SING N N 67 
PD1 C25 C28  SING N N 68 
PD1 C25 N7   SING N N 69 
PD1 C26 H261 SING N N 70 
PD1 C26 H262 SING N N 71 
PD1 C26 H263 SING N N 72 
PD1 C27 H271 SING N N 73 
PD1 C27 H272 SING N N 74 
PD1 C27 H273 SING N N 75 
PD1 C28 H281 SING N N 76 
PD1 C28 H282 SING N N 77 
PD1 C28 H283 SING N N 78 
PD1 N2  HN2  SING N N 79 
PD1 N6  HN6  SING N N 80 
PD1 N7  HN7  SING N N 81 
# 
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 
PD1 SMILES           ACDLabs              10.04 O=C(NC(C)(C)C)Nc1nc3nc(ncc3cc1c2cc(OC)cc(OC)c2)NCCCCN(CC)CC                                                                                                                                       
PD1 InChI            InChI                1.02b InChI=1/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36)/f/h29,33-34H 
PD1 InChIKey         InChI                1.02b DXCUKNQANPLTEJ-BILZLGRLCD                                                                                                                                                                         
PD1 SMILES_CANONICAL CACTVS               3.341 CCN(CC)CCCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)c3cc(OC)cc(OC)c3                                                                                                                                     
PD1 SMILES           CACTVS               3.341 CCN(CC)CCCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)c3cc(OC)cc(OC)c3                                                                                                                                     
PD1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCN(CC)CCCCNc1ncc2cc(c(nc2n1)NC(=O)NC(C)(C)C)c3cc(cc(c3)OC)OC                                                                                                                                     
PD1 SMILES           "OpenEye OEToolkits" 1.5.0 CCN(CC)CCCCNc1ncc2cc(c(nc2n1)NC(=O)NC(C)(C)C)c3cc(cc(c3)OC)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 
PD1 "SYSTEMATIC NAME" ACDLabs              10.04 1-tert-butyl-3-[2-{[4-(diethylamino)butyl]amino}-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea 
PD1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-tert-butyl-1-[2-(4-diethylaminobutylamino)-6-(3,5-dimethoxyphenyl)pyrido[6,5-d]pyrimidin-7-yl]urea     
# 
