data_PRD
# 
_chem_comp.id                                    PRD 
_chem_comp.name                                  N6-(2,5-DIMETHOXY-BENZYL)-N6-METHYL-PYRIDO[2,3-D]PYRIMIDINE-2,4,6-TRIAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H20 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        340.380 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PRD 
_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        1BOZ 
_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 
PRD C4A    C4A    C 0 1 Y N N 28.328 13.358 -2.090 -0.160 -0.428 -2.917 C4A    PRD 1  
PRD C8A    C8A    C 0 1 Y N N 29.190 13.505 -3.202 -0.475 0.950  -2.848 C8A    PRD 2  
PRD "N1'"  N1*    N 0 1 Y N N 28.664 13.121 -4.511 -0.252 1.712  -3.929 "N1'"  PRD 3  
PRD "N8'"  N8*    N 0 1 Y N N 30.487 13.986 -3.094 -0.979 1.463  -1.725 "N8'"  PRD 4  
PRD C7B    C7*    C 0 1 Y N N 30.919 14.319 -1.836 -1.197 0.716  -0.667 C7B    PRD 5  
PRD C6B    C6*    C 0 1 Y N N 30.073 14.192 -0.679 -0.911 -0.650 -0.663 C6B    PRD 6  
PRD "N6'"  N6*    N 0 1 N N R 30.319 14.489 0.731  -1.154 -1.417 0.481  "N6'"  PRD 7  
PRD C61    C61    C 0 1 N N N 29.146 14.944 1.494  -0.852 -2.850 0.480  C61    PRD 8  
PRD C5B    C5*    C 0 1 Y N N 28.766 13.723 -0.852 -0.379 -1.240 -1.798 C5B    PRD 9  
PRD C4B    C4*    C 0 1 Y N N 27.056 12.869 -2.309 0.375  -0.941 -4.124 C4B    PRD 10 
PRD "N4'"  N4*    N 0 1 N N N 26.098 12.693 -1.365 0.698  -2.276 -4.243 "N4'"  PRD 11 
PRD "N3'"  N3*    N 0 1 Y N N 26.695 12.586 -3.588 0.557  -0.104 -5.136 "N3'"  PRD 12 
PRD C2B    C2*    C 0 1 Y N N 27.445 12.687 -4.713 0.248  1.184  -5.030 C2B    PRD 13 
PRD "N2'"  N2*    N 0 1 N N N 27.040 12.336 -5.975 0.462  2.007  -6.120 "N2'"  PRD 14 
PRD "C7'"  "C7'"  C 0 1 N N N 31.496 14.843 1.262  -1.710 -0.786 1.681  "C7'"  PRD 15 
PRD "C1'"  "C1'"  C 0 1 Y N N 32.398 15.968 0.696  -0.587 -0.294 2.556  "C1'"  PRD 16 
PRD "C2'"  "C2'"  C 0 1 Y N N 33.706 15.633 0.540  -0.870 0.341  3.756  "C2'"  PRD 17 
PRD "C3'"  "C3'"  C 0 1 Y N N 34.681 16.522 0.041  0.163  0.796  4.561  "C3'"  PRD 18 
PRD "C4'"  "C4'"  C 0 1 Y N N 34.245 17.820 -0.283 1.475  0.614  4.169  "C4'"  PRD 19 
PRD "C5'"  "C5'"  C 0 1 Y N N 32.880 18.155 -0.110 1.758  -0.022 2.969  "C5'"  PRD 20 
PRD "C6'"  "C6'"  C 0 1 Y N N 31.953 17.299 0.373  0.724  -0.471 2.161  "C6'"  PRD 21 
PRD "O2'"  "O2'"  O 0 1 N N N 34.133 14.306 0.861  -2.162 0.520  4.142  "O2'"  PRD 22 
PRD C21    C21    C 0 1 N N N 35.299 14.489 1.779  -2.127 1.196  5.400  C21    PRD 23 
PRD "O5'"  "O5'"  O 0 1 N N N 32.728 19.512 -0.477 3.050  -0.201 2.583  "O5'"  PRD 24 
PRD C51    C51    C 0 1 N N N 31.504 20.035 0.127  3.869  0.365  3.608  C51    PRD 25 
PRD "H7'"  H7*    H 0 1 N N N 31.954 14.691 -1.754 -1.607 1.170  0.222  "H7'"  PRD 26 
PRD HC61   1HC6   H 0 0 N N N 29.333 15.170 2.569  -1.105 -3.276 1.451  HC61   PRD 27 
PRD HC62   2HC6   H 0 0 N N N 28.682 15.825 0.992  -1.436 -3.344 -0.296 HC62   PRD 28 
PRD HC63   3HC6   H 0 0 N N N 28.317 14.204 1.398  0.210  -2.998 0.285  HC63   PRD 29 
PRD "H5'"  H5*    H 0 1 N N N 28.070 13.639 0.000  -0.145 -2.294 -1.820 "H5'"  PRD 30 
PRD HN41   1HN4   H 0 0 N N N 25.158 12.331 -1.526 1.064  -2.614 -5.076 HN41   PRD 31 
PRD HN42   2HN4   H 0 0 N N N 25.984 13.592 -0.897 0.559  -2.877 -3.495 HN42   PRD 32 
PRD HN21   1HN2   H 0 0 N N N 26.090 11.998 -6.132 0.829  1.640  -6.940 HN21   PRD 33 
PRD HN22   2HN2   H 0 0 N N N 27.693 11.643 -6.341 0.245  2.950  -6.066 HN22   PRD 34 
PRD HC71   1HC7   H 0 0 N N N 31.312 15.079 2.336  -2.307 -1.515 2.230  HC71   PRD 35 
PRD HC72   2HC7   H 0 0 N N N 32.120 13.920 1.319  -2.340 0.053  1.390  HC72   PRD 36 
PRD "HC3'" "HC3'" H 0 0 N N N 35.733 16.217 -0.089 -0.057 1.291  5.495  "HC3'" PRD 37 
PRD "HC4'" "HC4'" H 0 0 N N N 34.962 18.564 -0.667 2.280  0.967  4.796  "HC4'" PRD 38 
PRD "HC6'" "HC6'" H 0 0 N N N 30.917 17.657 0.493  0.945  -0.966 1.227  "HC6'" PRD 39 
PRD HC21   1HC2   H 0 0 N N N 35.631 13.454 2.029  -3.145 1.362  5.752  HC21   PRD 40 
PRD HC22   2HC2   H 0 0 N N N 36.106 15.135 1.361  -1.587 0.586  6.125  HC22   PRD 41 
PRD HC23   3HC2   H 0 0 N N N 35.078 15.121 2.670  -1.621 2.154  5.284  HC23   PRD 42 
PRD HC51   1HC5   H 0 0 N N N 31.384 21.105 -0.162 4.919  0.245  3.341  HC51   PRD 43 
PRD HC52   2HC5   H 0 0 N N N 30.608 19.422 -0.130 3.640  1.426  3.711  HC52   PRD 44 
PRD HC53   3HC5   H 0 0 N N N 31.480 19.889 1.232  3.674  -0.142 4.552  HC53   PRD 45 
# 
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 
PRD C4A   C8A    DOUB Y N 1  
PRD C4A   C5B    SING Y N 2  
PRD C4A   C4B    SING Y N 3  
PRD C8A   "N1'"  SING Y N 4  
PRD C8A   "N8'"  SING Y N 5  
PRD "N1'" C2B    DOUB Y N 6  
PRD "N8'" C7B    DOUB Y N 7  
PRD C7B   C6B    SING Y N 8  
PRD C7B   "H7'"  SING N N 9  
PRD C6B   "N6'"  SING N N 10 
PRD C6B   C5B    DOUB Y N 11 
PRD "N6'" C61    SING N N 12 
PRD "N6'" "C7'"  SING N N 13 
PRD C61   HC61   SING N N 14 
PRD C61   HC62   SING N N 15 
PRD C61   HC63   SING N N 16 
PRD C5B   "H5'"  SING N N 17 
PRD C4B   "N4'"  SING N N 18 
PRD C4B   "N3'"  DOUB Y N 19 
PRD "N4'" HN41   SING N N 20 
PRD "N4'" HN42   SING N N 21 
PRD "N3'" C2B    SING Y N 22 
PRD C2B   "N2'"  SING N N 23 
PRD "N2'" HN21   SING N N 24 
PRD "N2'" HN22   SING N N 25 
PRD "C7'" "C1'"  SING N N 26 
PRD "C7'" HC71   SING N N 27 
PRD "C7'" HC72   SING N N 28 
PRD "C1'" "C2'"  DOUB Y N 29 
PRD "C1'" "C6'"  SING Y N 30 
PRD "C2'" "C3'"  SING Y N 31 
PRD "C2'" "O2'"  SING N N 32 
PRD "C3'" "C4'"  DOUB Y N 33 
PRD "C3'" "HC3'" SING N N 34 
PRD "C4'" "C5'"  SING Y N 35 
PRD "C4'" "HC4'" SING N N 36 
PRD "C5'" "C6'"  DOUB Y N 37 
PRD "C5'" "O5'"  SING N N 38 
PRD "C6'" "HC6'" SING N N 39 
PRD "O2'" C21    SING N N 40 
PRD C21   HC21   SING N N 41 
PRD C21   HC22   SING N N 42 
PRD C21   HC23   SING N N 43 
PRD "O5'" C51    SING N N 44 
PRD C51   HC51   SING N N 45 
PRD C51   HC52   SING N N 46 
PRD C51   HC53   SING N N 47 
# 
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 
PRD SMILES           ACDLabs              10.04 n1cc(cc2c1nc(nc2N)N)N(Cc3cc(OC)ccc3OC)C                                                                                                       
PRD InChI            InChI                1.02b InChI=1/C17H20N6O2/c1-23(9-10-6-12(24-2)4-5-14(10)25-3)11-7-13-15(18)21-17(19)22-16(13)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)/f/h18-19H2 
PRD InChIKey         InChI                1.02b HZTFNSCZLJLPEO-SHHGZXMVCU                                                                                                                     
PRD SMILES_CANONICAL CACTVS               3.341 COc1ccc(OC)c(CN(C)c2cnc3nc(N)nc(N)c3c2)c1                                                                                                     
PRD SMILES           CACTVS               3.341 COc1ccc(OC)c(CN(C)c2cnc3nc(N)nc(N)c3c2)c1                                                                                                     
PRD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N@](Cc1cc(ccc1OC)OC)c2cc3c(nc(nc3nc2)N)N                                                                                                    
PRD SMILES           "OpenEye OEToolkits" 1.5.0 CN(Cc1cc(ccc1OC)OC)c2cc3c(nc(nc3nc2)N)N                                                                                                       
# 
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 
PRD "SYSTEMATIC NAME" ACDLabs              10.04 N~6~-(2,5-dimethoxybenzyl)-N~6~-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine      
PRD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N6-[(2,5-dimethoxyphenyl)methyl]-N6-methyl-pyrido[5,6-e]pyrimidine-2,4,6-triamine 
# 
