data_CO4
# 
_chem_comp.id                                    CO4 
_chem_comp.name                                  2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYLANILINO)METHYL]PYRIDO[2,3-D]PYRIMIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H24 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-05-21 
_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                        384.432 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CO4 
_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        1PD8 
_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 
CO4 "N2'"  N2*   N 0 1 N N N 27.121 12.447 -5.588 -0.289 2.586  -6.283 "N2'"  CO4 1  
CO4 C2D    C2*   C 0 1 Y N N 27.376 12.679 -4.330 -0.176 1.613  -5.308 C2D    CO4 2  
CO4 "N3'"  N3*   N 0 1 Y N N 26.532 12.600 -3.284 -0.623 0.390  -5.575 "N3'"  CO4 3  
CO4 C4D    C4*   C 0 1 Y N N 26.959 12.856 -2.060 -0.542 -0.583 -4.680 C4D    CO4 4  
CO4 "N4'"  N4*   N 0 1 N N N 25.962 12.765 -1.139 -1.008 -1.847 -4.966 "N4'"  CO4 5  
CO4 C4A    C4A   C 0 1 Y N N 28.291 13.275 -1.759 0.036  -0.290 -3.421 C4A    CO4 6  
CO4 C5D    C5*   C 0 1 Y N N 28.849 13.615 -0.470 0.167  -1.257 -2.418 C5D    CO4 7  
CO4 C6D    C6*   C 0 1 Y N N 30.189 13.891 -0.349 0.735  -0.881 -1.229 C6D    CO4 8  
CO4 "C7'"  C7*   C 0 1 Y N N 30.951 13.939 -1.550 1.170  0.427  -1.054 "C7'"  CO4 9  
CO4 "N8'"  N8*   N 0 1 Y N N 30.490 13.635 -2.776 1.049  1.329  -2.002 "N8'"  CO4 10 
CO4 C8A    C8A   C 0 1 Y N N 29.126 13.293 -2.881 0.500  1.026  -3.179 C8A    CO4 11 
CO4 "N1'"  N1*   N 0 1 Y N N 28.689 12.988 -4.175 0.370  1.939  -4.152 "N1'"  CO4 12 
CO4 "C8'"  C8*   C 0 1 N N N 30.932 14.233 0.970  0.894  -1.884 -0.116 "C8'"  CO4 13 
CO4 "N9'"  N9*   N 0 1 N N R 32.361 14.387 1.121  1.529  -1.240 1.035  "N9'"  CO4 14 
CO4 "C1'"  "C1'" C 0 1 Y N N 33.007 15.515 0.648  0.742  -0.627 2.016  "C1'"  CO4 15 
CO4 "C6'"  "C6'" C 0 1 Y N N 32.260 16.698 0.370  1.341  -0.059 3.131  "C6'"  CO4 16 
CO4 "C5'"  "C5'" C 0 1 Y N N 33.042 17.736 -0.111 0.562  0.548  4.104  "C5'"  CO4 17 
CO4 "O5'"  "O5'" O 0 1 N N N 32.365 18.914 -0.322 1.149  1.104  5.197  "O5'"  CO4 18 
CO4 C5B    C5B   C 0 1 N N N 30.950 18.727 -0.166 2.557  0.904  5.056  C5B    CO4 19 
CO4 "C4'"  "C4'" C 0 1 Y N N 34.411 17.706 -0.310 -0.820 0.583  3.964  "C4'"  CO4 20 
CO4 "O4'"  "O4'" O 0 1 N N N 35.085 18.869 -0.783 -1.586 1.179  4.918  "O4'"  CO4 21 
CO4 C4B    C4B   C 0 1 N N N 36.466 18.587 -1.009 -1.927 0.166  5.867  C4B    CO4 22 
CO4 "C3'"  "C3'" C 0 1 Y N N 35.076 16.530 0.014  -1.418 0.019  2.843  "C3'"  CO4 23 
CO4 "O3'"  "O3'" O 0 1 N N N 36.444 16.619 -0.154 -2.770 0.058  2.703  "O3'"  CO4 24 
CO4 C3B    C3B   C 0 1 N N N 37.141 15.379 0.108  -3.077 -0.599 1.472  C3B    CO4 25 
CO4 "C2'"  "C2'" C 0 1 Y N N 34.417 15.422 0.524  -0.638 -0.587 1.872  "C2'"  CO4 26 
CO4 "C9'"  C9*   C 0 1 N N N 33.310 13.299 1.385  2.989  -1.237 1.160  "C9'"  CO4 27 
CO4 C51    C51   C 0 1 N N N 27.956 13.615 0.752  -0.308 -2.671 -2.637 C51    CO4 28 
CO4 "H2'1" 1H2*  H 0 0 N N N 26.331 13.047 -5.825 -0.688 2.370  -7.140 "H2'1" CO4 29 
CO4 "H2'2" 2H2*  H 0 0 N N N 27.760 12.507 -6.380 0.030  3.485  -6.110 "H2'2" CO4 30 
CO4 "H4'1" 1H4*  H 0 0 N N N 25.498 11.858 -1.186 -0.841 -2.240 -5.837 "H4'1" CO4 31 
CO4 "H4'2" 2H4*  H 0 0 N N N 26.292 12.963 -0.194 -1.502 -2.345 -4.296 "H4'2" CO4 32 
CO4 "H7'"  H7*   H 0 1 N N N 32.011 14.244 -1.528 1.620  0.709  -0.114 "H7'"  CO4 33 
CO4 "H8'1" 1H8*  H 0 0 N N N 30.616 13.468 1.718  1.516  -2.711 -0.459 "H8'1" CO4 34 
CO4 "H8'2" 2H8*  H 0 0 N N N 30.471 15.171 1.358  -0.085 -2.263 0.173  "H8'2" CO4 35 
CO4 "H6'"  "H6'" H 0 1 N N N 31.171 16.801 0.515  2.415  -0.090 3.242  "H6'"  CO4 36 
CO4 H5B1   1H5B  H 0 0 N N N 30.700 18.280 0.825  3.073  1.335  5.914  H5B1   CO4 37 
CO4 H5B2   2H5B  H 0 0 N N N 30.401 19.682 -0.337 2.769  -0.163 5.004  H5B2   CO4 38 
CO4 H5B3   3H5B  H 0 0 N N N 30.568 17.910 -0.821 2.903  1.388  4.143  H5B3   CO4 39 
CO4 H4B1   1H4B  H 0 0 N N N 36.606 17.719 -1.694 -2.544 0.599  6.654  H4B1   CO4 40 
CO4 H4B2   2H4B  H 0 0 N N N 36.993 19.497 -1.379 -2.481 -0.627 5.366  H4B2   CO4 41 
CO4 H4B3   3H4B  H 0 0 N N N 36.957 18.163 -0.102 -1.016 -0.244 6.303  H4B3   CO4 42 
CO4 H3B1   1H3B  H 0 0 N N N 36.721 14.552 -0.511 -4.156 -0.592 1.315  H3B1   CO4 43 
CO4 H3B2   2H3B  H 0 0 N N N 38.245 15.451 -0.028 -2.587 -0.077 0.649  H3B2   CO4 44 
CO4 H3B3   3H3B  H 0 0 N N N 36.893 14.995 1.125  -2.722 -1.628 1.512  H3B3   CO4 45 
CO4 "H2'"  "H2'" H 0 1 N N N 34.981 14.520 0.814  -1.103 -1.029 1.004  "H2'"  CO4 46 
CO4 "H9'1" 1H9*  H 0 0 N N N 33.154 12.539 0.584  3.271  -0.797 2.117  "H9'1" CO4 47 
CO4 "H9'2" 2H9*  H 0 0 N N N 34.413 13.418 1.502  3.360  -2.261 1.107  "H9'2" CO4 48 
CO4 "H9'3" 3H9*  H 0 0 N N N 32.948 12.775 2.300  3.422  -0.651 0.349  "H9'3" CO4 49 
CO4 H511   1H51  H 0 0 N N N 27.460 12.619 0.830  -1.378 -2.728 -2.441 H511   CO4 50 
CO4 H512   2H51  H 0 0 N N N 28.387 13.877 1.747  -0.110 -2.965 -3.667 H512   CO4 51 
CO4 H513   3H51  H 0 0 N N N 27.084 14.281 0.555  0.221  -3.341 -1.959 H513   CO4 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 
CO4 "N2'" C2D    SING N N 1  
CO4 "N2'" "H2'1" SING N N 2  
CO4 "N2'" "H2'2" SING N N 3  
CO4 C2D   "N3'"  DOUB Y N 4  
CO4 C2D   "N1'"  SING Y N 5  
CO4 "N3'" C4D    SING Y N 6  
CO4 C4D   "N4'"  SING N N 7  
CO4 C4D   C4A    DOUB Y N 8  
CO4 "N4'" "H4'1" SING N N 9  
CO4 "N4'" "H4'2" SING N N 10 
CO4 C4A   C5D    SING Y N 11 
CO4 C4A   C8A    SING Y N 12 
CO4 C5D   C6D    DOUB Y N 13 
CO4 C5D   C51    SING N N 14 
CO4 C6D   "C7'"  SING Y N 15 
CO4 C6D   "C8'"  SING N N 16 
CO4 "C7'" "N8'"  DOUB Y N 17 
CO4 "C7'" "H7'"  SING N N 18 
CO4 "N8'" C8A    SING Y N 19 
CO4 C8A   "N1'"  DOUB Y N 20 
CO4 "C8'" "N9'"  SING N N 21 
CO4 "C8'" "H8'1" SING N N 22 
CO4 "C8'" "H8'2" SING N N 23 
CO4 "N9'" "C1'"  SING N N 24 
CO4 "N9'" "C9'"  SING N N 25 
CO4 "C1'" "C6'"  DOUB Y N 26 
CO4 "C1'" "C2'"  SING Y N 27 
CO4 "C6'" "C5'"  SING Y N 28 
CO4 "C6'" "H6'"  SING N N 29 
CO4 "C5'" "O5'"  SING N N 30 
CO4 "C5'" "C4'"  DOUB Y N 31 
CO4 "O5'" C5B    SING N N 32 
CO4 C5B   H5B1   SING N N 33 
CO4 C5B   H5B2   SING N N 34 
CO4 C5B   H5B3   SING N N 35 
CO4 "C4'" "O4'"  SING N N 36 
CO4 "C4'" "C3'"  SING Y N 37 
CO4 "O4'" C4B    SING N N 38 
CO4 C4B   H4B1   SING N N 39 
CO4 C4B   H4B2   SING N N 40 
CO4 C4B   H4B3   SING N N 41 
CO4 "C3'" "O3'"  SING N N 42 
CO4 "C3'" "C2'"  DOUB Y N 43 
CO4 "O3'" C3B    SING N N 44 
CO4 C3B   H3B1   SING N N 45 
CO4 C3B   H3B2   SING N N 46 
CO4 C3B   H3B3   SING N N 47 
CO4 "C2'" "H2'"  SING N N 48 
CO4 "C9'" "H9'1" SING N N 49 
CO4 "C9'" "H9'2" SING N N 50 
CO4 "C9'" "H9'3" SING N N 51 
CO4 C51   H511   SING N N 52 
CO4 C51   H512   SING N N 53 
CO4 C51   H513   SING N N 54 
# 
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 
CO4 SMILES           ACDLabs              10.04 n1cc(c(c2c1nc(nc2N)N)C)CN(c3cc(OC)c(OC)c(OC)c3)C                                                                                                       
CO4 InChI            InChI                1.02b InChI=1/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)/f/h20-21H2 
CO4 InChIKey         InChI                1.02b PEGMMEYCSOZKIT-WAVZXACUCJ                                                                                                                              
CO4 SMILES_CANONICAL CACTVS               3.341 COc1cc(cc(OC)c1OC)N(C)Cc2cnc3nc(N)nc(N)c3c2C                                                                                                           
CO4 SMILES           CACTVS               3.341 COc1cc(cc(OC)c1OC)N(C)Cc2cnc3nc(N)nc(N)c3c2C                                                                                                           
CO4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(cnc2c1c(nc(n2)N)N)C[N@@](C)c3cc(c(c(c3)OC)OC)OC                                                                                                   
CO4 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(cnc2c1c(nc(n2)N)N)CN(C)c3cc(c(c(c3)OC)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 
CO4 "SYSTEMATIC NAME" ACDLabs              10.04 5-methyl-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine  
CO4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-methyl-6-[[methyl-(3,4,5-trimethoxyphenyl)amino]methyl]pyrido[3,2-e]pyrimidine-2,4-diamine 
# 
