data_P1Y # _chem_comp.id P1Y _chem_comp.name "2-(3-bromo-4-methoxybenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 Br N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-08 _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 355.141 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P1Y _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 3QIN _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 P1Y C01 C01 C 0 1 Y N N 3.853 4.363 34.579 -1.534 0.404 0.964 C01 P1Y 1 P1Y C02 C02 C 0 1 Y N N 4.893 4.625 35.453 -2.633 0.014 0.221 C02 P1Y 2 P1Y C03 C03 C 0 1 Y N N 6.231 4.541 35.071 -2.783 -1.317 -0.145 C03 P1Y 3 P1Y C04 C04 C 0 1 Y N N 6.547 4.188 33.756 -1.831 -2.250 0.235 C04 P1Y 4 P1Y C05 C05 C 0 1 Y N N 5.517 3.894 32.869 -0.735 -1.855 0.978 C05 P1Y 5 P1Y C06 C06 C 0 1 Y N N 4.175 3.984 33.274 -0.584 -0.528 1.337 C06 P1Y 6 P1Y C07 C07 C 0 1 N N N 3.075 3.669 32.300 0.613 -0.100 2.147 C07 P1Y 7 P1Y C08 C08 C 0 1 Y N N 3.048 4.603 31.124 1.735 0.286 1.219 C08 P1Y 8 P1Y N09 N09 N 0 1 Y N N 3.319 4.060 29.929 2.587 -0.638 0.834 N09 P1Y 9 P1Y C10 C10 C 0 1 Y N N 3.292 4.919 28.876 3.596 -0.341 0.013 C10 P1Y 10 P1Y C11 C11 C 0 1 Y N N 2.993 6.255 28.999 3.736 0.975 -0.436 C11 P1Y 11 P1Y C12 C12 C 0 1 Y N N 2.742 6.672 30.285 2.801 1.925 0.004 C12 P1Y 12 P1Y N13 N13 N 0 1 Y N N 2.756 5.881 31.380 1.828 1.539 0.815 N13 P1Y 13 P1Y O14 O14 O 0 1 N N N 2.985 7.130 27.958 4.747 1.324 -1.271 O14 P1Y 14 P1Y O15 O15 O 0 1 N N N 2.437 7.961 30.534 2.889 3.216 -0.400 O15 P1Y 15 P1Y C16 C16 C 0 1 N N N 3.579 4.302 27.565 4.551 -1.388 -0.415 C16 P1Y 16 P1Y O17 O17 O 0 1 N N N 3.871 2.998 27.715 4.405 -2.653 0.025 O17 P1Y 17 P1Y O18 O18 O 0 1 N N N 3.533 4.846 26.477 5.466 -1.106 -1.163 O18 P1Y 18 P1Y BR19 BR19 BR 0 0 N N N 4.499 5.098 37.249 -3.929 1.290 -0.294 BR19 P1Y 19 P1Y O20 O20 O 0 1 N N N 7.164 4.856 36.025 -3.862 -1.704 -0.875 O20 P1Y 20 P1Y C21 C21 C 0 1 N N N 8.540 4.706 35.681 -3.952 -3.089 -1.216 C21 P1Y 21 P1Y H01 H01 H 0 1 N N N 2.824 4.449 34.896 -1.416 1.439 1.250 H01 P1Y 22 P1Y H04 H04 H 0 1 N N N 7.577 4.144 33.433 -1.946 -3.286 -0.048 H04 P1Y 23 P1Y H05 H05 H 0 1 N N N 5.751 3.593 31.858 0.007 -2.582 1.274 H05 P1Y 24 P1Y H07 H07 H 0 1 N N N 3.227 2.646 31.926 0.344 0.756 2.767 H07 P1Y 25 P1Y H07A H07A H 0 0 N N N 2.113 3.749 32.827 0.934 -0.924 2.784 H07A P1Y 26 P1Y HO17 HO17 H 0 0 N N N 4.025 2.607 26.863 5.054 -3.301 -0.282 HO17 P1Y 27 P1Y H21 H21 H 0 1 N N N 9.166 4.994 36.538 -3.082 -3.374 -1.806 H21 P1Y 28 P1Y H21A H21A H 0 0 N N N 8.740 3.657 35.417 -3.985 -3.686 -0.305 H21A P1Y 29 P1Y H21B H21B H 0 0 N N N 8.776 5.352 34.822 -4.858 -3.262 -1.797 H21B P1Y 30 P1Y H10 H10 H 0 1 N N N 3.161 6.663 27.150 4.527 1.243 -2.209 H10 P1Y 31 P1Y H11 H11 H 0 1 N N N 2.284 8.077 31.464 2.403 3.408 -1.213 H11 P1Y 32 # 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 P1Y C01 C02 SING Y N 1 P1Y C01 H01 SING N N 2 P1Y C02 BR19 SING N N 3 P1Y C03 C02 DOUB Y N 4 P1Y C03 O20 SING N N 5 P1Y C04 C03 SING Y N 6 P1Y C04 H04 SING N N 7 P1Y C05 C04 DOUB Y N 8 P1Y C05 C06 SING Y N 9 P1Y C05 H05 SING N N 10 P1Y C06 C01 DOUB Y N 11 P1Y C07 C06 SING N N 12 P1Y C07 H07 SING N N 13 P1Y C07 H07A SING N N 14 P1Y C08 C07 SING N N 15 P1Y C08 N13 DOUB Y N 16 P1Y N09 C08 SING Y N 17 P1Y C10 N09 DOUB Y N 18 P1Y C10 C11 SING Y N 19 P1Y C11 C12 DOUB Y N 20 P1Y C12 O15 SING N N 21 P1Y C12 N13 SING Y N 22 P1Y O14 C11 SING N N 23 P1Y C16 C10 SING N N 24 P1Y C16 O17 SING N N 25 P1Y O17 HO17 SING N N 26 P1Y O18 C16 DOUB N N 27 P1Y C21 O20 SING N N 28 P1Y C21 H21 SING N N 29 P1Y C21 H21A SING N N 30 P1Y C21 H21B SING N N 31 P1Y O14 H10 SING N N 32 P1Y O15 H11 SING N N 33 # 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 P1Y SMILES ACDLabs 12.01 "O=C(O)c1nc(nc(O)c1O)Cc2cc(Br)c(OC)cc2" P1Y SMILES_CANONICAL CACTVS 3.370 "COc1ccc(Cc2nc(O)c(O)c(n2)C(O)=O)cc1Br" P1Y SMILES CACTVS 3.370 "COc1ccc(Cc2nc(O)c(O)c(n2)C(O)=O)cc1Br" P1Y SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1Br)Cc2nc(c(c(n2)O)O)C(=O)O" P1Y SMILES "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1Br)Cc2nc(c(c(n2)O)O)C(=O)O" P1Y InChI InChI 1.03 "InChI=1S/C13H11BrN2O5/c1-21-8-3-2-6(4-7(8)14)5-9-15-10(13(19)20)11(17)12(18)16-9/h2-4,17H,5H2,1H3,(H,19,20)(H,15,16,18)" P1Y InChIKey InChI 1.03 LQQYBZYFFRDXNT-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 P1Y "SYSTEMATIC NAME" ACDLabs 12.01 "2-(3-bromo-4-methoxybenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid" P1Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[(3-bromo-4-methoxy-phenyl)methyl]-5,6-dihydroxy-pyrimidine-4-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 P1Y "Create component" 2011-02-08 RCSB P1Y "Modify descriptor" 2011-06-04 RCSB #