data_ROU # _chem_comp.id ROU _chem_comp.name "5-{2-[3,5-bis(trifluoromethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H10 F6 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-12 _chem_comp.pdbx_modified_date 2013-12-06 _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 396.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ROU _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 3W2U _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 ROU OAA OAA O 0 1 N N N 6.526 18.126 14.248 -3.932 3.116 -0.280 OAA ROU 1 ROU CAR CAR C 0 1 N N N 5.885 17.050 14.276 -3.145 2.023 -0.284 CAR ROU 2 ROU OAD OAD O 0 1 N N N 4.611 17.035 14.238 -1.942 2.141 -0.393 OAD ROU 3 ROU CAV CAV C 0 1 N N N 6.515 15.774 14.340 -3.749 0.675 -0.155 CAV ROU 4 ROU NAP NAP N 0 1 N N N 6.075 14.977 15.386 -5.098 0.538 0.092 NAP ROU 5 ROU CAX CAX C 0 1 N N N 6.504 13.672 15.496 -5.663 -0.674 0.212 CAX ROU 6 ROU OAB OAB O 0 1 N N N 6.105 12.970 16.435 -6.857 -0.752 0.431 OAB ROU 7 ROU NAQ NAQ N 0 1 N N N 7.428 13.207 14.607 -4.945 -1.805 0.097 NAQ ROU 8 ROU CAY CAY C 0 1 N N N 7.893 13.977 13.530 -3.619 -1.750 -0.146 CAY ROU 9 ROU OAC OAC O 0 1 N N N 8.766 13.458 12.800 -2.966 -2.771 -0.252 OAC ROU 10 ROU CAW CAW C 0 1 N N N 7.421 15.297 13.395 -2.978 -0.436 -0.286 CAW ROU 11 ROU CAO CAO C 0 1 N N N 7.798 16.187 12.424 -1.500 -0.323 -0.558 CAO ROU 12 ROU CAN CAN C 0 1 N N N 7.495 15.733 10.980 -0.738 -0.306 0.769 CAN ROU 13 ROU CAS CAS C 0 1 Y N N 6.213 16.161 10.635 0.740 -0.192 0.498 CAS ROU 14 ROU CAK CAK C 0 1 Y N N 5.988 17.430 10.044 1.502 -1.334 0.334 CAK ROU 15 ROU CAT CAT C 0 1 Y N N 4.695 17.863 9.681 2.857 -1.230 0.080 CAT ROU 16 ROU CAZ CAZ C 0 1 N N N 4.510 19.179 9.114 3.688 -2.475 -0.098 CAZ ROU 17 ROU FAF FAF F 0 1 N N N 4.181 20.013 9.977 5.018 -2.117 -0.344 FAF ROU 18 ROU FAG FAG F 0 1 N N N 5.647 19.610 8.515 3.621 -3.251 1.064 FAG ROU 19 ROU FAE FAE F 0 1 N N N 3.688 19.224 8.393 3.196 -3.213 -1.181 FAE ROU 20 ROU CAM CAM C 0 1 Y N N 3.629 16.984 9.931 3.450 0.015 -0.011 CAM ROU 21 ROU CAU CAU C 0 1 Y N N 3.830 15.713 10.502 2.688 1.157 0.152 CAU ROU 22 ROU CBA CBA C 0 1 N N N 2.729 14.795 10.725 3.334 2.515 0.053 CBA ROU 23 ROU FAI FAI F 0 1 N N N 2.512 14.028 9.570 2.738 3.240 -0.985 FAI ROU 24 ROU FAJ FAJ F 0 1 N N N 2.948 13.865 11.769 3.163 3.202 1.260 FAJ ROU 25 ROU FAH FAH F 0 1 N N N 1.503 15.546 11.049 4.700 2.363 -0.208 FAH ROU 26 ROU CAL CAL C 0 1 Y N N 5.125 15.319 10.838 1.333 1.053 0.406 CAL ROU 27 ROU H1 H1 H 0 1 N N N 5.919 18.855 14.197 -3.492 3.974 -0.366 H1 ROU 28 ROU H2 H2 H 0 1 N N N 5.443 15.351 16.064 -5.649 1.332 0.182 H2 ROU 29 ROU H3 H3 H 0 1 N N N 7.788 12.282 14.727 -5.382 -2.666 0.189 H3 ROU 30 ROU H4 H4 H 0 1 N N N 8.882 16.350 12.511 -1.174 -1.176 -1.153 H4 ROU 31 ROU H5 H5 H 0 1 N N N 7.269 17.134 12.603 -1.301 0.599 -1.103 H5 ROU 32 ROU H6 H6 H 0 1 N N N 7.548 14.636 10.918 -1.064 0.547 1.365 H6 ROU 33 ROU H7 H7 H 0 1 N N N 8.230 16.175 10.291 -0.938 -1.228 1.315 H7 ROU 34 ROU H8 H8 H 0 1 N N N 6.830 18.083 9.867 1.039 -2.307 0.405 H8 ROU 35 ROU H9 H9 H 0 1 N N N 2.625 17.292 9.678 4.508 0.096 -0.210 H9 ROU 36 ROU H10 H10 H 0 1 N N N 5.286 14.340 11.265 0.737 1.945 0.530 H10 ROU 37 # 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 ROU FAE CAZ SING N N 1 ROU FAG CAZ SING N N 2 ROU CAZ CAT SING N N 3 ROU CAZ FAF SING N N 4 ROU FAI CBA SING N N 5 ROU CAT CAM DOUB Y N 6 ROU CAT CAK SING Y N 7 ROU CAM CAU SING Y N 8 ROU CAK CAS DOUB Y N 9 ROU CAU CBA SING N N 10 ROU CAU CAL DOUB Y N 11 ROU CAS CAL SING Y N 12 ROU CAS CAN SING N N 13 ROU CBA FAH SING N N 14 ROU CBA FAJ SING N N 15 ROU CAN CAO SING N N 16 ROU CAO CAW SING N N 17 ROU OAC CAY DOUB N N 18 ROU CAW CAY SING N N 19 ROU CAW CAV DOUB N N 20 ROU CAY NAQ SING N N 21 ROU OAD CAR DOUB N N 22 ROU OAA CAR SING N N 23 ROU CAR CAV SING N N 24 ROU CAV NAP SING N N 25 ROU NAQ CAX SING N N 26 ROU NAP CAX SING N N 27 ROU CAX OAB DOUB N N 28 ROU OAA H1 SING N N 29 ROU NAP H2 SING N N 30 ROU NAQ H3 SING N N 31 ROU CAO H4 SING N N 32 ROU CAO H5 SING N N 33 ROU CAN H6 SING N N 34 ROU CAN H7 SING N N 35 ROU CAK H8 SING N N 36 ROU CAM H9 SING N N 37 ROU CAL H10 SING N N 38 # 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 ROU SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cc(cc(c2)C(F)(F)F)C(F)(F)F" ROU InChI InChI 1.03 "InChI=1S/C15H10F6N2O4/c16-14(17,18)7-3-6(4-8(5-7)15(19,20)21)1-2-9-10(12(25)26)22-13(27)23-11(9)24/h3-5H,1-2H2,(H,25,26)(H2,22,23,24,27)" ROU InChIKey InChI 1.03 STCWNIVPPBDNGW-UHFFFAOYSA-N ROU SMILES_CANONICAL CACTVS 3.370 "OC(=O)C1=C(CCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)NC(=O)N1" ROU SMILES CACTVS 3.370 "OC(=O)C1=C(CCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)NC(=O)N1" ROU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(cc(cc1C(F)(F)F)C(F)(F)F)CCC2=C(NC(=O)NC2=O)C(=O)O" ROU SMILES "OpenEye OEToolkits" 1.7.6 "c1c(cc(cc1C(F)(F)F)C(F)(F)F)CCC2=C(NC(=O)NC2=O)C(=O)O" # 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 ROU "SYSTEMATIC NAME" ACDLabs 12.01 "5-{2-[3,5-bis(trifluoromethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" ROU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ROU "Create component" 2012-12-12 PDBJ ROU "Initial release" 2013-12-11 RCSB #