data_RO6 # _chem_comp.id RO6 _chem_comp.name "3-(2-chlorophenyl)-7-[(trans-4-hydroxycyclohexyl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 Cl N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-13 _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 373.837 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RO6 _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 3FSK _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 RO6 C1 C1 C 0 1 Y N N 23.536 8.401 31.741 -2.070 -0.682 0.179 C1 RO6 1 RO6 N11 N11 N 0 1 Y N N 23.267 9.641 32.074 -1.043 -1.282 0.764 N11 RO6 2 RO6 C12 C12 C 0 1 Y N N 22.019 10.165 31.738 0.200 -0.963 0.426 C12 RO6 3 RO6 N15 N15 N 0 1 N N N 21.798 11.524 32.167 1.291 -1.572 1.020 N15 RO6 4 RO6 C16 C16 C 0 1 N N N 20.568 12.203 31.940 2.558 -1.273 0.702 C16 RO6 5 RO6 O19 O19 O 0 1 N N N 20.423 13.338 32.346 3.453 -1.860 1.278 O19 RO6 6 RO6 N17 N17 N 0 1 N N N 19.524 11.463 31.239 2.888 -0.354 -0.224 N17 RO6 7 RO6 C20 C20 C 0 1 Y N N 18.220 12.047 31.005 4.231 -0.087 -0.512 C20 RO6 8 RO6 C21 C21 C 0 1 Y N N 17.957 12.920 29.934 4.885 -0.801 -1.507 C21 RO6 9 RO6 C22 C22 C 0 1 Y N N 16.638 13.442 29.784 6.211 -0.535 -1.788 C22 RO6 10 RO6 C23 C23 C 0 1 Y N N 15.607 13.099 30.693 6.888 0.440 -1.080 C23 RO6 11 RO6 C24 C24 C 0 1 Y N N 15.863 12.225 31.771 6.241 1.154 -0.088 C24 RO6 12 RO6 C25 C25 C 0 1 Y N N 17.166 11.696 31.934 4.913 0.897 0.195 C25 RO6 13 RO6 CL26 CL26 CL 0 0 N N N 17.482 10.611 33.275 4.098 1.798 1.435 CL26 RO6 14 RO6 C18 C18 C 0 1 N N N 19.706 10.063 30.752 1.814 0.367 -0.932 C18 RO6 15 RO6 C14 C14 C 0 1 Y N N 21.047 9.484 31.076 0.397 0.012 -0.554 C14 RO6 16 RO6 N10 N10 N 0 1 Y N N 22.621 7.583 31.050 -1.906 0.242 -0.757 N10 RO6 17 RO6 C13 C13 C 0 1 Y N N 21.284 8.063 30.651 -0.689 0.613 -1.140 C13 RO6 18 RO6 N2 N2 N 0 1 N N N 24.752 7.796 32.042 -3.354 -1.036 0.552 N2 RO6 19 RO6 C3 C3 C 0 1 N N N 25.813 8.531 32.745 -4.506 -0.388 -0.080 C3 RO6 20 RO6 C4 C4 C 0 1 N N N 26.915 8.912 31.724 -4.814 0.924 0.645 C4 RO6 21 RO6 C5 C5 C 0 1 N N N 28.051 9.691 32.428 -6.017 1.601 -0.015 C5 RO6 22 RO6 C6 C6 C 0 1 N N N 28.646 8.869 33.600 -7.232 0.674 0.068 C6 RO6 23 RO6 O9 O9 O 0 1 N N N 29.671 9.605 34.247 -8.356 1.307 -0.549 O9 RO6 24 RO6 C7 C7 C 0 1 N N N 27.545 8.459 34.627 -6.924 -0.637 -0.657 C7 RO6 25 RO6 C8 C8 C 0 1 N N N 26.411 7.671 33.906 -5.721 -1.314 0.003 C8 RO6 26 RO6 HN15 HN15 H 0 0 N N N 22.535 12.006 32.641 1.132 -2.247 1.699 HN15 RO6 27 RO6 H21 H21 H 0 1 N N N 18.738 13.190 29.239 4.357 -1.564 -2.060 H21 RO6 28 RO6 H22 H22 H 0 1 N N N 16.422 14.110 28.963 6.720 -1.091 -2.562 H22 RO6 29 RO6 H23 H23 H 0 1 N N N 14.617 13.510 30.560 7.925 0.645 -1.303 H23 RO6 30 RO6 H24 H24 H 0 1 N N N 15.076 11.963 32.462 6.773 1.915 0.463 H24 RO6 31 RO6 H18 H18 H 0 1 N N N 18.938 9.434 31.226 1.952 1.434 -0.756 H18 RO6 32 RO6 H18A H18A H 0 0 N N N 19.620 10.087 29.656 1.934 0.187 -2.000 H18A RO6 33 RO6 H13 H13 H 0 1 N N N 20.562 7.464 30.117 -0.558 1.369 -1.901 H13 RO6 34 RO6 HN2 HN2 H 0 1 N N N 24.530 7.015 32.626 -3.492 -1.714 1.233 HN2 RO6 35 RO6 H3 H3 H 0 1 N N N 25.392 9.443 33.193 -4.278 -0.181 -1.125 H3 RO6 36 RO6 H4 H4 H 0 1 N N N 27.327 7.995 31.278 -5.043 0.716 1.691 H4 RO6 37 RO6 H4A H4A H 0 1 N N N 26.475 9.548 30.942 -3.949 1.583 0.586 H4A RO6 38 RO6 H5 H5 H 0 1 N N N 28.847 9.900 31.698 -6.237 2.535 0.501 H5 RO6 39 RO6 H5A H5A H 0 1 N N N 27.637 10.627 32.831 -5.789 1.808 -1.060 H5A RO6 40 RO6 H6 H6 H 0 1 N N N 29.075 7.947 33.180 -7.461 0.467 1.113 H6 RO6 41 RO6 HO9 HO9 H 0 1 N N N 30.378 9.770 33.634 -9.164 0.775 -0.533 HO9 RO6 42 RO6 H7 H7 H 0 1 N N N 27.992 7.822 35.405 -7.790 -1.297 -0.599 H7 RO6 43 RO6 H7A H7A H 0 1 N N N 27.121 9.366 35.084 -6.696 -0.430 -1.703 H7A RO6 44 RO6 H8 H8 H 0 1 N N N 25.616 7.435 34.629 -5.502 -2.249 -0.513 H8 RO6 45 RO6 H8A H8A H 0 1 N N N 26.827 6.742 33.489 -5.950 -1.522 1.048 H8A RO6 46 # 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 RO6 N10 C1 DOUB Y N 1 RO6 C1 N2 SING N N 2 RO6 C1 N11 SING Y N 3 RO6 C12 N11 DOUB Y N 4 RO6 C14 C12 SING Y N 5 RO6 C12 N15 SING N N 6 RO6 C16 N15 SING N N 7 RO6 N15 HN15 SING N N 8 RO6 N17 C16 SING N N 9 RO6 C16 O19 DOUB N N 10 RO6 C18 N17 SING N N 11 RO6 C20 N17 SING N N 12 RO6 C21 C20 DOUB Y N 13 RO6 C20 C25 SING Y N 14 RO6 C22 C21 SING Y N 15 RO6 C21 H21 SING N N 16 RO6 C22 C23 DOUB Y N 17 RO6 C22 H22 SING N N 18 RO6 C23 C24 SING Y N 19 RO6 C23 H23 SING N N 20 RO6 C24 C25 DOUB Y N 21 RO6 C24 H24 SING N N 22 RO6 C25 CL26 SING N N 23 RO6 C18 C14 SING N N 24 RO6 C18 H18 SING N N 25 RO6 C18 H18A SING N N 26 RO6 C13 C14 DOUB Y N 27 RO6 C13 N10 SING Y N 28 RO6 C13 H13 SING N N 29 RO6 N2 C3 SING N N 30 RO6 N2 HN2 SING N N 31 RO6 C4 C3 SING N N 32 RO6 C3 C8 SING N N 33 RO6 C3 H3 SING N N 34 RO6 C4 C5 SING N N 35 RO6 C4 H4 SING N N 36 RO6 C4 H4A SING N N 37 RO6 C5 C6 SING N N 38 RO6 C5 H5 SING N N 39 RO6 C5 H5A SING N N 40 RO6 C6 O9 SING N N 41 RO6 C6 C7 SING N N 42 RO6 C6 H6 SING N N 43 RO6 O9 HO9 SING N N 44 RO6 C8 C7 SING N N 45 RO6 C7 H7 SING N N 46 RO6 C7 H7A SING N N 47 RO6 C8 H8 SING N N 48 RO6 C8 H8A SING N N 49 # 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 RO6 SMILES ACDLabs 10.04 "Clc1ccccc1N3C(=O)Nc2nc(ncc2C3)NC4CCC(O)CC4" RO6 SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1CC[C@H](CC1)Nc2ncc3CN(C(=O)Nc3n2)c4ccccc4Cl" RO6 SMILES CACTVS 3.341 "O[CH]1CC[CH](CC1)Nc2ncc3CN(C(=O)Nc3n2)c4ccccc4Cl" RO6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)N2Cc3cnc(nc3NC2=O)NC4CCC(CC4)O)Cl" RO6 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)N2Cc3cnc(nc3NC2=O)NC4CCC(CC4)O)Cl" RO6 InChI InChI 1.03 "InChI=1S/C18H20ClN5O2/c19-14-3-1-2-4-15(14)24-10-11-9-20-17(22-16(11)23-18(24)26)21-12-5-7-13(25)8-6-12/h1-4,9,12-13,25H,5-8,10H2,(H2,20,21,22,23,26)/t12-,13-" RO6 InChIKey InChI 1.03 NSHBSERFNQQOCC-JOCQHMNTSA-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 RO6 "SYSTEMATIC NAME" ACDLabs 10.04 "3-(2-chlorophenyl)-7-[(trans-4-hydroxycyclohexyl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one" RO6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(2-chlorophenyl)-7-[(4-hydroxycyclohexyl)amino]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RO6 "Create component" 2009-01-13 RCSB RO6 "Modify aromatic_flag" 2011-06-04 RCSB RO6 "Modify descriptor" 2011-06-04 RCSB #