data_ROE # _chem_comp.id ROE _chem_comp.name "5-[2-(6-methoxynaphthalen-2-yl)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 "C18 H16 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-08 _chem_comp.pdbx_modified_date 2013-12-27 _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 340.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ROE _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 3W3O _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 ROE OAB OAB O 0 1 N N N 5.140 17.405 14.636 -3.239 -3.313 0.094 OAB ROE 1 ROE CAQ CAQ C 0 1 N N N 6.399 17.232 14.535 -2.646 -2.105 0.161 CAQ ROE 2 ROE OAE OAE O 0 1 N N N 7.195 18.216 14.472 -1.437 -2.027 0.242 OAE ROE 3 ROE CAT CAT C 0 1 N N N 6.871 15.875 14.483 -3.469 -0.873 0.137 CAT ROE 4 ROE NAN NAN N 0 1 N N N 6.307 15.012 15.485 -4.828 -0.948 -0.079 NAN ROE 5 ROE CAV CAV C 0 1 N N N 6.632 13.655 15.554 -5.590 0.158 -0.105 CAV ROE 6 ROE OAC OAC O 0 1 N N N 6.115 12.909 16.404 -6.786 0.048 -0.298 OAC ROE 7 ROE NAO NAO N 0 1 N N N 7.508 13.166 14.594 -5.067 1.383 0.078 NAO ROE 8 ROE CAW CAW C 0 1 N N N 8.067 13.960 13.534 -3.744 1.535 0.294 CAW ROE 9 ROE OAD OAD O 0 1 N N N 8.863 13.406 12.733 -3.268 2.642 0.460 OAD ROE 10 ROE CAU CAU C 0 1 N N N 7.724 15.361 13.487 -2.890 0.341 0.332 CAU ROE 11 ROE CAM CAM C 0 1 N N N 8.195 16.191 12.464 -1.407 0.460 0.570 CAM ROE 12 ROE CAL CAL C 0 1 N N N 7.531 15.691 11.067 -0.690 0.659 -0.766 CAL ROE 13 ROE CAR CAR C 0 1 Y N N 6.307 16.502 10.853 0.793 0.778 -0.528 CAR ROE 14 ROE CAJ CAJ C 0 1 Y N N 5.074 16.281 11.487 1.565 -0.343 -0.535 CAJ ROE 15 ROE CAX CAX C 0 1 Y N N 4.027 17.188 11.164 2.949 -0.236 -0.314 CAX ROE 16 ROE CAI CAI C 0 1 Y N N 2.839 17.013 11.800 3.777 -1.372 -0.315 CAI ROE 17 ROE CAG CAG C 0 1 Y N N 1.812 17.868 11.550 5.113 -1.233 -0.098 CAG ROE 18 ROE CAS CAS C 0 1 Y N N 1.865 18.910 10.651 5.677 0.026 0.128 CAS ROE 19 ROE OAP OAP O 0 1 N N N 0.749 19.693 10.450 7.015 0.132 0.342 OAP ROE 20 ROE CAA CAA C 0 1 N N N -0.462 19.011 10.659 7.773 -1.078 0.322 CAA ROE 21 ROE CAK CAK C 0 1 Y N N 3.038 19.151 9.985 4.902 1.150 0.136 CAK ROE 22 ROE CAY CAY C 0 1 Y N N 4.090 18.260 10.266 3.519 1.042 -0.085 CAY ROE 23 ROE CAH CAH C 0 1 Y N N 5.264 18.453 9.616 2.689 2.177 -0.085 CAH ROE 24 ROE CAF CAF C 0 1 Y N N 6.324 17.574 9.962 1.355 2.034 -0.308 CAF ROE 25 ROE H1 H1 H 0 1 N N N 4.948 18.335 14.652 -2.661 -4.088 0.114 H1 ROE 26 ROE H2 H2 H 0 1 N N N 5.665 15.393 16.150 -5.241 -1.815 -0.214 H2 ROE 27 ROE H3 H3 H 0 1 N N N 7.766 12.201 14.643 -5.644 2.162 0.053 H3 ROE 28 ROE H4 H4 H 0 1 N N N 9.291 16.122 12.402 -1.211 1.315 1.218 H4 ROE 29 ROE H5 H5 H 0 1 N N N 7.904 17.233 12.664 -1.042 -0.449 1.047 H5 ROE 30 ROE H6 H6 H 0 1 N N N 7.271 14.624 11.133 -0.886 -0.196 -1.414 H6 ROE 31 ROE H7 H7 H 0 1 N N N 8.236 15.845 10.237 -1.055 1.568 -1.243 H7 ROE 32 ROE H8 H8 H 0 1 N N N 4.928 15.467 12.182 1.117 -1.310 -0.711 H8 ROE 33 ROE H9 H9 H 0 1 N N N 2.711 16.200 12.499 3.355 -2.351 -0.488 H9 ROE 34 ROE H10 H10 H 0 1 N N N 0.891 17.720 12.094 5.746 -2.108 -0.099 H10 ROE 35 ROE H11 H11 H 0 1 N N N -1.304 19.696 10.481 8.824 -0.852 0.506 H11 ROE 36 ROE H12 H12 H 0 1 N N N -0.528 18.160 9.965 7.405 -1.751 1.097 H12 ROE 37 ROE H13 H13 H 0 1 N N N -0.501 18.643 11.695 7.670 -1.556 -0.652 H13 ROE 38 ROE H14 H14 H 0 1 N N N 3.148 19.971 9.290 5.349 2.118 0.312 H14 ROE 39 ROE H15 H15 H 0 1 N N N 5.386 19.231 8.877 3.110 3.157 0.083 H15 ROE 40 ROE H16 H16 H 0 1 N N N 7.267 17.760 9.470 0.719 2.908 -0.308 H16 ROE 41 # 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 ROE CAH CAF DOUB Y N 1 ROE CAH CAY SING Y N 2 ROE CAF CAR SING Y N 3 ROE CAK CAY DOUB Y N 4 ROE CAK CAS SING Y N 5 ROE CAY CAX SING Y N 6 ROE OAP CAS SING N N 7 ROE OAP CAA SING N N 8 ROE CAS CAG DOUB Y N 9 ROE CAR CAL SING N N 10 ROE CAR CAJ DOUB Y N 11 ROE CAL CAM SING N N 12 ROE CAX CAJ SING Y N 13 ROE CAX CAI DOUB Y N 14 ROE CAG CAI SING Y N 15 ROE CAM CAU SING N N 16 ROE OAD CAW DOUB N N 17 ROE CAU CAW SING N N 18 ROE CAU CAT DOUB N N 19 ROE CAW NAO SING N N 20 ROE OAE CAQ DOUB N N 21 ROE CAT CAQ SING N N 22 ROE CAT NAN SING N N 23 ROE CAQ OAB SING N N 24 ROE NAO CAV SING N N 25 ROE NAN CAV SING N N 26 ROE CAV OAC DOUB N N 27 ROE OAB H1 SING N N 28 ROE NAN H2 SING N N 29 ROE NAO H3 SING N N 30 ROE CAM H4 SING N N 31 ROE CAM H5 SING N N 32 ROE CAL H6 SING N N 33 ROE CAL H7 SING N N 34 ROE CAJ H8 SING N N 35 ROE CAI H9 SING N N 36 ROE CAG H10 SING N N 37 ROE CAA H11 SING N N 38 ROE CAA H12 SING N N 39 ROE CAA H13 SING N N 40 ROE CAK H14 SING N N 41 ROE CAH H15 SING N N 42 ROE CAF H16 SING N N 43 # 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 ROE SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc(OC)cc2cc3" ROE InChI InChI 1.03 "InChI=1S/C18H16N2O5/c1-25-13-6-5-11-8-10(2-4-12(11)9-13)3-7-14-15(17(22)23)19-18(24)20-16(14)21/h2,4-6,8-9H,3,7H2,1H3,(H,22,23)(H2,19,20,21,24)" ROE InChIKey InChI 1.03 ZJUCWZAIRHXMFM-UHFFFAOYSA-N ROE SMILES_CANONICAL CACTVS 3.370 "COc1ccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc2c1" ROE SMILES CACTVS 3.370 "COc1ccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc2c1" ROE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc2cc(ccc2c1)CCC3=C(NC(=O)NC3=O)C(=O)O" ROE SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc2cc(ccc2c1)CCC3=C(NC(=O)NC3=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 ROE "SYSTEMATIC NAME" ACDLabs 12.01 "5-[2-(6-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" ROE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[2-(6-methoxynaphthalen-2-yl)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 ROE "Create component" 2013-01-08 PDBJ ROE "Initial release" 2014-01-01 RCSB #