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 2011-06-04 _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 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" CO4 InChI InChI 1.03 "InChI=1S/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)" CO4 InChIKey InChI 1.03 PEGMMEYCSOZKIT-UHFFFAOYSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CO4 "Create component" 2003-05-21 RCSB CO4 "Modify descriptor" 2011-06-04 RCSB #