data_0WG # _chem_comp.id 0WG _chem_comp.name "7-amino-6-(aminomethyl)-5-(2-bromophenyl)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 Br N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-24 _chem_comp.pdbx_modified_date 2013-02-22 _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 390.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0WG _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 4G1F _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 0WG C1 C1 C 0 1 N N N 46.279 -0.695 13.433 4.464 1.206 0.416 C1 LIG 1 0WG N2 N2 N 0 1 N N N 44.876 -0.380 13.132 3.320 0.354 0.082 N2 LIG 2 0WG C3 C3 C 0 1 Y N N 44.249 0.651 13.821 2.060 0.915 -0.036 C3 LIG 3 0WG N4 N4 N 0 1 Y N N 44.904 1.340 14.743 1.864 2.209 0.147 N4 LIG 4 0WG C5 C5 C 0 1 Y N N 44.333 2.315 15.436 0.661 2.755 0.036 C5 LIG 5 0WG N6 N6 N 0 1 N N N 45.089 2.991 16.381 0.515 4.117 0.239 N6 LIG 6 0WG C7 C7 C 0 1 Y N N 42.999 2.666 15.238 -0.459 1.991 -0.280 C7 LIG 7 0WG C8 C8 C 0 1 N N N 42.402 3.777 16.067 -1.815 2.639 -0.400 C8 LIG 8 0WG N9 N9 N 0 1 N N N 41.876 3.209 17.314 -2.028 3.074 -1.787 N9 LIG 9 0WG C10 C10 C 0 1 Y N N 42.244 1.979 14.271 -0.312 0.621 -0.484 C10 LIG 10 0WG C11 C11 C 0 1 Y N N 40.811 2.330 14.067 -1.475 -0.232 -0.822 C11 LIG 11 0WG C12 C12 C 0 1 Y N N 40.414 3.402 13.260 -1.824 -0.443 -2.156 C12 LIG 12 0WG C13 C13 C 0 1 Y N N 39.067 3.689 13.119 -2.908 -1.239 -2.465 C13 LIG 13 0WG C14 C14 C 0 1 Y N N 38.109 2.925 13.770 -3.649 -1.827 -1.456 C14 LIG 14 0WG C15 C15 C 0 1 Y N N 38.494 1.865 14.571 -3.310 -1.620 -0.131 C15 LIG 15 0WG C16 C16 C 0 1 Y N N 39.837 1.565 14.727 -2.223 -0.831 0.191 C16 LIG 16 0WG BR1 BR1 BR 0 0 N N N 40.352 0.108 15.824 -1.755 -0.557 2.003 BR1 LIG 17 0WG C18 C18 C 0 1 Y N N 42.890 0.941 13.544 0.980 0.074 -0.358 C18 LIG 18 0WG C19 C19 C 0 1 N N N 42.215 0.133 12.513 1.237 -1.356 -0.554 C19 LIG 19 0WG O20 O20 O 0 1 N N N 41.062 0.358 12.210 0.333 -2.121 -0.834 O20 LIG 20 0WG N21 N21 N 0 1 N N N 42.909 -0.867 11.902 2.505 -1.803 -0.416 N21 LIG 21 0WG C22 C22 C 0 1 N N N 42.245 -1.692 10.879 2.792 -3.226 -0.612 C22 LIG 22 0WG C23 C23 C 0 1 N N N 44.200 -1.112 12.220 3.506 -0.963 -0.112 C23 LIG 23 0WG O24 O24 O 0 1 N N N 44.791 -2.013 11.648 4.630 -1.414 0.001 O24 LIG 24 0WG H1 H1 H 0 1 N N N 46.657 0.004 14.194 4.580 1.250 1.499 H1 LIG 25 0WG H2 H2 H 0 1 N N N 46.350 -1.725 13.813 5.368 0.791 -0.030 H2 LIG 26 0WG H3 H3 H 0 1 N N N 46.881 -0.600 12.517 4.295 2.210 0.027 H3 LIG 27 0WG H4 H4 H 0 1 N N N 46.015 2.615 16.399 1.288 4.661 0.459 H4 LIG 28 0WG H5 H5 H 0 1 N N N 45.128 3.962 16.144 -0.360 4.529 0.160 H5 LIG 29 0WG H6 H6 H 0 1 N N N 43.177 4.522 16.299 -2.586 1.921 -0.122 H6 LIG 30 0WG H7 H7 H 0 1 N N N 41.586 4.258 15.507 -1.865 3.502 0.264 H7 LIG 31 0WG H8 H8 H 0 1 N N N 41.478 3.938 17.871 -1.922 2.302 -2.428 H8 LIG 32 0WG H9 H9 H 0 1 N N N 41.173 2.531 17.101 -2.931 3.511 -1.893 H9 LIG 33 0WG H11 H11 H 0 1 N N N 41.154 4.002 12.750 -1.246 0.015 -2.945 H11 LIG 34 0WG H12 H12 H 0 1 N N N 38.759 4.516 12.496 -3.178 -1.403 -3.498 H12 LIG 35 0WG H13 H13 H 0 1 N N N 37.061 3.158 13.651 -4.497 -2.448 -1.703 H13 LIG 36 0WG H14 H14 H 0 1 N N N 37.746 1.271 15.075 -3.893 -2.081 0.653 H14 LIG 37 0WG H15 H15 H 0 1 N N N 41.206 -1.353 10.751 3.859 -3.404 -0.472 H15 LIG 38 0WG H16 H16 H 0 1 N N N 42.782 -1.595 9.924 2.227 -3.814 0.111 H16 LIG 39 0WG H17 H17 H 0 1 N N N 42.250 -2.745 11.197 2.505 -3.519 -1.622 H17 LIG 40 # 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 0WG C22 N21 SING N N 1 0WG O24 C23 DOUB N N 2 0WG N21 C23 SING N N 3 0WG N21 C19 SING N N 4 0WG O20 C19 DOUB N N 5 0WG C23 N2 SING N N 6 0WG C19 C18 SING N N 7 0WG C13 C12 DOUB Y N 8 0WG C13 C14 SING Y N 9 0WG N2 C1 SING N N 10 0WG N2 C3 SING N N 11 0WG C12 C11 SING Y N 12 0WG C18 C3 DOUB Y N 13 0WG C18 C10 SING Y N 14 0WG C14 C15 DOUB Y N 15 0WG C3 N4 SING Y N 16 0WG C11 C10 SING N N 17 0WG C11 C16 DOUB Y N 18 0WG C10 C7 DOUB Y N 19 0WG C15 C16 SING Y N 20 0WG C16 BR1 SING N N 21 0WG N4 C5 DOUB Y N 22 0WG C7 C5 SING Y N 23 0WG C7 C8 SING N N 24 0WG C5 N6 SING N N 25 0WG C8 N9 SING N N 26 0WG C1 H1 SING N N 27 0WG C1 H2 SING N N 28 0WG C1 H3 SING N N 29 0WG N6 H4 SING N N 30 0WG N6 H5 SING N N 31 0WG C8 H6 SING N N 32 0WG C8 H7 SING N N 33 0WG N9 H8 SING N N 34 0WG N9 H9 SING N N 35 0WG C12 H11 SING N N 36 0WG C13 H12 SING N N 37 0WG C14 H13 SING N N 38 0WG C15 H14 SING N N 39 0WG C22 H15 SING N N 40 0WG C22 H16 SING N N 41 0WG C22 H17 SING N N 42 # 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 0WG SMILES ACDLabs 12.01 "Brc1ccccc1c3c(c(nc2c3C(=O)N(C(=O)N2C)C)N)CN" 0WG InChI InChI 1.03 "InChI=1S/C16H16BrN5O2/c1-21-14-12(15(23)22(2)16(21)24)11(9(7-18)13(19)20-14)8-5-3-4-6-10(8)17/h3-6H,7,18H2,1-2H3,(H2,19,20)" 0WG InChIKey InChI 1.03 JGBNONXELAWFNR-UHFFFAOYSA-N 0WG SMILES_CANONICAL CACTVS 3.370 "CN1C(=O)N(C)c2nc(N)c(CN)c(c3ccccc3Br)c2C1=O" 0WG SMILES CACTVS 3.370 "CN1C(=O)N(C)c2nc(N)c(CN)c(c3ccccc3Br)c2C1=O" 0WG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1c2c(c(c(c(n2)N)CN)c3ccccc3Br)C(=O)N(C1=O)C" 0WG SMILES "OpenEye OEToolkits" 1.7.6 "CN1c2c(c(c(c(n2)N)CN)c3ccccc3Br)C(=O)N(C1=O)C" # 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 0WG "SYSTEMATIC NAME" ACDLabs 12.01 "7-amino-6-(aminomethyl)-5-(2-bromophenyl)-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione" 0WG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-(aminomethyl)-7-azanyl-5-(2-bromophenyl)-1,3-dimethyl-pyrido[2,3-d]pyrimidine-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0WG "Create component" 2012-07-24 RCSB 0WG "Initial release" 2013-02-22 RCSB #