data_VG9 # _chem_comp.id VG9 _chem_comp.name "6-{[(2,5-DIETHOXYPHENYL)AMINO]METHYL}-5-METHYLPYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C19 H24 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-11 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 368.433 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VG9 _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 2W3B _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 VG9 N2 N2 N 0 1 N N N 2.254 26.978 -6.798 2.254 26.978 -6.798 N2 VG9 1 VG9 C2 C2 C 0 1 Y N N 2.277 27.593 -5.596 2.277 27.593 -5.596 C2 VG9 2 VG9 N3 N3 N 0 1 Y N N 2.135 26.868 -4.472 2.135 26.868 -4.472 N3 VG9 3 VG9 C4 C4 C 0 1 Y N N 2.111 27.457 -3.265 2.111 27.457 -3.265 C4 VG9 4 VG9 N4 N4 N 0 1 N N N 2.032 26.587 -2.233 2.032 26.587 -2.233 N4 VG9 5 VG9 N1 N1 N 0 1 Y N N 2.456 28.923 -5.550 2.456 28.923 -5.550 N1 VG9 6 VG9 C8A C8A C 0 1 Y N N 2.461 29.569 -4.362 2.461 29.569 -4.362 C8A VG9 7 VG9 N8 N8 N 0 1 Y N N 2.669 30.904 -4.380 2.669 30.904 -4.380 N8 VG9 8 VG9 C7 C7 C 0 1 Y N N 2.678 31.606 -3.247 2.678 31.606 -3.247 C7 VG9 9 VG9 C6 C6 C 0 1 Y N N 2.497 30.990 -2.018 2.497 30.990 -2.018 C6 VG9 10 VG9 C5 C5 C 0 1 Y N N 2.278 29.607 -1.947 2.278 29.607 -1.947 C5 VG9 11 VG9 C5A C5A C 0 1 N N N 1.824 29.044 -0.616 1.824 29.044 -0.616 C5A VG9 12 VG9 C4A C4A C 0 1 Y N N 2.286 28.866 -3.161 2.286 28.866 -3.161 C4A VG9 13 VG9 C9 C9 C 0 1 N N N 2.517 31.810 -0.732 2.517 31.810 -0.732 C9 VG9 14 VG9 N10 N10 N 0 1 N N N 2.964 33.175 -0.964 2.964 33.175 -0.964 N10 VG9 15 VG9 C11 C11 C 0 1 Y N N 2.161 34.234 -1.222 2.161 34.234 -1.222 C11 VG9 16 VG9 C12 C12 C 0 1 Y N N 2.767 35.480 -1.364 2.767 35.480 -1.364 C12 VG9 17 VG9 O2 O2 O 0 1 N N N 4.123 35.589 -1.218 4.123 35.589 -1.218 O2 VG9 18 VG9 C21 C21 C 0 1 N N N 4.725 35.469 0.075 4.725 35.469 0.075 C21 VG9 19 VG9 C22 C22 C 0 1 N N N 6.027 34.718 0.028 6.027 34.718 0.028 C22 VG9 20 VG9 C13 C13 C 0 1 Y N N 2.017 36.615 -1.650 2.017 36.615 -1.650 C13 VG9 21 VG9 C14 C14 C 0 1 Y N N 0.632 36.508 -1.795 0.632 36.508 -1.795 C14 VG9 22 VG9 C15 C15 C 0 1 Y N N 0.012 35.263 -1.659 0.012 35.263 -1.659 C15 VG9 23 VG9 C16 C16 C 0 1 Y N N 0.777 34.122 -1.381 0.777 34.122 -1.381 C16 VG9 24 VG9 O5 O5 O 0 1 N N N -1.349 35.179 -1.803 -1.349 35.179 -1.803 O5 VG9 25 VG9 C51 C51 C 0 1 N N N -1.980 34.112 -2.523 -1.980 34.112 -2.523 C51 VG9 26 VG9 C52 C52 C 0 1 N N N -2.374 34.601 -3.897 -2.374 34.601 -3.897 C52 VG9 27 VG9 H21N H21N H 0 0 N N N 2.248 27.665 -7.524 2.248 27.665 -7.524 H21N VG9 28 VG9 H22N H22N H 0 0 N N N 3.065 26.400 -6.892 3.065 26.400 -6.892 H22N VG9 29 VG9 H41N H41N H 0 0 N N N 2.012 25.652 -2.586 2.013 25.652 -2.586 H41N VG9 30 VG9 H42N H42N H 0 0 N N N 2.828 26.702 -1.638 2.828 26.702 -1.638 H42N VG9 31 VG9 H7 H7 H 0 1 N N N 2.829 32.675 -3.287 2.829 32.675 -3.287 H7 VG9 32 VG9 H91C H91C H 0 0 N N N 1.499 31.839 -0.317 1.498 31.839 -0.317 H91C VG9 33 VG9 H92C H92C H 0 0 N N N 3.222 31.334 -0.034 3.221 31.334 -0.034 H92C VG9 34 VG9 H5A1 H5A1 H 0 0 N N N 1.714 27.953 -0.697 1.714 27.952 -0.697 H5A1 VG9 35 VG9 H5A2 H5A2 H 0 0 N N N 2.571 29.281 0.156 2.571 29.281 0.156 H5A2 VG9 36 VG9 H5A3 H5A3 H 0 0 N N N 0.857 29.490 -0.340 0.857 29.490 -0.340 H5A3 VG9 37 VG9 H10 H10 H 0 1 N N N 3.444 33.426 -0.124 3.444 33.426 -0.124 H10 VG9 38 VG9 H16 H16 H 0 1 N N N 0.298 33.158 -1.290 0.298 33.158 -1.290 H16 VG9 39 VG9 H13 H13 H 0 1 N N N 2.502 37.574 -1.759 2.502 37.574 -1.759 H13 VG9 40 VG9 H211 H211 H 0 0 N N N 4.917 36.479 0.467 4.917 36.479 0.467 H211 VG9 41 VG9 H212 H212 H 0 0 N N N 4.033 34.908 0.721 4.033 34.908 0.720 H212 VG9 42 VG9 H221 H221 H 0 0 N N N 6.308 34.535 -1.020 6.307 34.535 -1.020 H221 VG9 43 VG9 H222 H222 H 0 0 N N N 6.811 35.313 0.519 6.811 35.313 0.519 H222 VG9 44 VG9 H223 H223 H 0 0 N N N 5.915 33.757 0.551 5.915 33.757 0.551 H223 VG9 45 VG9 H14 H14 H 0 1 N N N 0.041 37.386 -2.012 0.041 37.386 -2.012 H14 VG9 46 VG9 H511 H511 H 0 0 N N N -1.280 33.269 -2.620 -1.280 33.269 -2.619 H511 VG9 47 VG9 H512 H512 H 0 0 N N N -2.877 33.780 -1.979 -2.877 33.780 -1.979 H512 VG9 48 VG9 H521 H521 H 0 0 N N N -2.470 35.697 -3.883 -2.470 35.697 -3.883 H521 VG9 49 VG9 H522 H522 H 0 0 N N N -1.602 34.310 -4.625 -1.602 34.310 -4.625 H522 VG9 50 VG9 H523 H523 H 0 0 N N N -3.337 34.153 -4.183 -3.337 34.153 -4.183 H523 VG9 51 # 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 VG9 N2 C2 SING N N 1 VG9 C2 N3 SING Y N 2 VG9 C2 N1 DOUB Y N 3 VG9 N3 C4 DOUB Y N 4 VG9 C4 N4 SING N N 5 VG9 C4 C4A SING Y N 6 VG9 N1 C8A SING Y N 7 VG9 C8A N8 SING Y N 8 VG9 C8A C4A DOUB Y N 9 VG9 N8 C7 DOUB Y N 10 VG9 C7 C6 SING Y N 11 VG9 C6 C5 DOUB Y N 12 VG9 C6 C9 SING N N 13 VG9 C5 C5A SING N N 14 VG9 C5 C4A SING Y N 15 VG9 C9 N10 SING N N 16 VG9 N10 C11 SING N N 17 VG9 C11 C12 SING Y N 18 VG9 C11 C16 DOUB Y N 19 VG9 C12 O2 SING N N 20 VG9 C12 C13 DOUB Y N 21 VG9 O2 C21 SING N N 22 VG9 C21 C22 SING N N 23 VG9 C13 C14 SING Y N 24 VG9 C14 C15 DOUB Y N 25 VG9 C15 C16 SING Y N 26 VG9 C15 O5 SING N N 27 VG9 O5 C51 SING N N 28 VG9 C51 C52 SING N N 29 VG9 N2 H21N SING N N 30 VG9 N2 H22N SING N N 31 VG9 N4 H41N SING N N 32 VG9 N4 H42N SING N N 33 VG9 C7 H7 SING N N 34 VG9 C9 H91C SING N N 35 VG9 C9 H92C SING N N 36 VG9 C5A H5A1 SING N N 37 VG9 C5A H5A2 SING N N 38 VG9 C5A H5A3 SING N N 39 VG9 N10 H10 SING N N 40 VG9 C16 H16 SING N N 41 VG9 C13 H13 SING N N 42 VG9 C21 H211 SING N N 43 VG9 C21 H212 SING N N 44 VG9 C22 H221 SING N N 45 VG9 C22 H222 SING N N 46 VG9 C22 H223 SING N N 47 VG9 C14 H14 SING N N 48 VG9 C51 H511 SING N N 49 VG9 C51 H512 SING N N 50 VG9 C52 H521 SING N N 51 VG9 C52 H522 SING N N 52 VG9 C52 H523 SING N N 53 # 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 VG9 SMILES ACDLabs 10.04 "n1cc(c(c2c1nc(nc2N)N)C)CNc3cc(OCC)ccc3OCC" VG9 SMILES_CANONICAL CACTVS 3.341 "CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1" VG9 SMILES CACTVS 3.341 "CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1" VG9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOc1ccc(c(c1)NCc2cnc3c(c2C)c(nc(n3)N)N)OCC" VG9 SMILES "OpenEye OEToolkits" 1.5.0 "CCOc1ccc(c(c1)NCc2cnc3c(c2C)c(nc(n3)N)N)OCC" VG9 InChI InChI 1.03 "InChI=1S/C19H24N6O2/c1-4-26-13-6-7-15(27-5-2)14(8-13)22-9-12-10-23-18-16(11(12)3)17(20)24-19(21)25-18/h6-8,10,22H,4-5,9H2,1-3H3,(H4,20,21,23,24,25)" VG9 InChIKey InChI 1.03 KKMWDWUZXFYKLD-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 VG9 "SYSTEMATIC NAME" ACDLabs 10.04 "6-{[(2,5-diethoxyphenyl)amino]methyl}-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine" VG9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[[(2,5-diethoxyphenyl)amino]methyl]-5-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 VG9 "Create component" 2008-11-11 EBI VG9 "Modify aromatic_flag" 2011-06-04 RCSB VG9 "Modify descriptor" 2011-06-04 RCSB #