data_3K1 # _chem_comp.id 3K1 _chem_comp.name "5-hydroxy-2-[4-(1H-tetrazol-5-yl)phenyl]pyrimidin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-28 _chem_comp.pdbx_modified_date 2014-09-26 _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 256.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3K1 _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 4W9S _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 3K1 O01 O1 O 0 1 N N N 9.012 19.774 -8.583 -5.924 -0.449 -0.005 O01 3K1 1 3K1 C02 C1 C 0 1 N N N 9.697 20.583 -9.468 -4.567 -0.358 0.001 C02 3K1 2 3K1 C03 C2 C 0 1 N N N 10.024 20.143 -10.721 -3.795 -1.485 0.000 C03 3K1 3 3K1 N04 N1 N 0 1 N N N 10.707 20.952 -11.571 -2.466 -1.385 0.001 N04 3K1 4 3K1 C05 C3 C 0 1 N N N 11.074 22.163 -11.114 -1.865 -0.214 0.002 C05 3K1 5 3K1 C06 C4 C 0 1 Y N N 11.787 23.148 -11.988 -0.390 -0.157 0.003 C06 3K1 6 3K1 C07 C5 C 0 1 Y N N 12.458 24.219 -11.405 0.355 -1.339 0.002 C07 3K1 7 3K1 C08 C6 C 0 1 Y N N 13.061 25.166 -12.232 1.730 -1.286 0.002 C08 3K1 8 3K1 C09 C7 C 0 1 Y N N 12.942 25.043 -13.611 2.381 -0.050 0.003 C09 3K1 9 3K1 C10 C8 C 0 1 Y N N 12.255 23.991 -14.185 1.637 1.132 0.003 C10 3K1 10 3K1 C11 C9 C 0 1 Y N N 11.649 23.043 -13.373 0.262 1.079 -0.002 C11 3K1 11 3K1 C12 C10 C 0 1 Y N N 13.582 26.081 -14.490 3.859 0.007 0.003 C12 3K1 12 3K1 N13 N2 N 0 1 Y N N 13.241 26.414 -15.744 4.690 -1.019 -0.003 N13 3K1 13 3K1 N14 N3 N 0 1 Y N N 14.075 27.398 -16.117 5.892 -0.554 -0.007 N14 3K1 14 3K1 N15 N4 N 0 1 Y N N 14.894 27.688 -15.102 5.858 0.733 -0.003 N15 3K1 15 3K1 N16 N5 N 0 1 Y N N 14.561 26.871 -14.091 4.628 1.122 0.003 N16 3K1 16 3K1 N17 N6 N 0 1 N N N 10.753 22.634 -9.904 -2.580 0.948 0.002 N17 3K1 17 3K1 C18 C11 C 0 1 N N N 10.104 21.857 -9.048 -3.930 0.905 0.002 C18 3K1 18 3K1 O19 O2 O 0 1 N N N 9.877 22.281 -7.950 -4.586 1.933 -0.003 O19 3K1 19 3K1 H011 H1 H 0 0 N N N 8.904 20.229 -7.756 -6.258 -1.357 -0.005 H011 3K1 20 3K1 H031 H3 H 0 0 N N N 9.738 19.150 -11.035 -4.262 -2.459 -0.000 H031 3K1 21 3K1 H071 H4 H 0 0 N N N 12.511 24.315 -10.331 -0.148 -2.295 0.002 H071 3K1 22 3K1 H081 H5 H 0 0 N N N 13.616 25.988 -11.804 2.306 -2.199 0.002 H081 3K1 23 3K1 H101 H6 H 0 0 N N N 12.190 23.907 -15.260 2.141 2.087 0.004 H101 3K1 24 3K1 H111 H7 H 0 0 N N N 11.078 22.235 -13.807 -0.314 1.993 -0.002 H111 3K1 25 3K1 H161 H8 H 0 0 N N N 14.985 26.862 -13.185 4.314 2.040 0.003 H161 3K1 26 3K1 H1 H9 H 0 1 N N N 11.001 23.568 -9.646 -2.121 1.803 0.003 H1 3K1 27 # 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 3K1 N14 N13 SING Y N 1 3K1 N14 N15 DOUB Y N 2 3K1 N13 C12 DOUB Y N 3 3K1 N15 N16 SING Y N 4 3K1 C12 N16 SING Y N 5 3K1 C12 C09 SING N N 6 3K1 C10 C09 DOUB Y N 7 3K1 C10 C11 SING Y N 8 3K1 C09 C08 SING Y N 9 3K1 C11 C06 DOUB Y N 10 3K1 C08 C07 DOUB Y N 11 3K1 C06 C07 SING Y N 12 3K1 C06 C05 SING N N 13 3K1 N04 C05 DOUB N N 14 3K1 N04 C03 SING N N 15 3K1 C05 N17 SING N N 16 3K1 C03 C02 DOUB N N 17 3K1 N17 C18 SING N N 18 3K1 C02 C18 SING N N 19 3K1 C02 O01 SING N N 20 3K1 C18 O19 DOUB N N 21 3K1 O01 H011 SING N N 22 3K1 C03 H031 SING N N 23 3K1 C07 H071 SING N N 24 3K1 C08 H081 SING N N 25 3K1 C10 H101 SING N N 26 3K1 C11 H111 SING N N 27 3K1 N16 H161 SING N N 28 3K1 N17 H1 SING N N 29 # 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 3K1 SMILES ACDLabs 12.01 "O=C3C(O)=CN=C(c2ccc(c1nnnn1)cc2)N3" 3K1 InChI InChI 1.03 "InChI=1S/C11H8N6O2/c18-8-5-12-9(13-11(8)19)6-1-3-7(4-2-6)10-14-16-17-15-10/h1-5,18H,(H,12,13,19)(H,14,15,16,17)" 3K1 InChIKey InChI 1.03 PZUKKDSOBAHLMG-UHFFFAOYSA-N 3K1 SMILES_CANONICAL CACTVS 3.385 "OC1=CN=C(NC1=O)c2ccc(cc2)c3[nH]nnn3" 3K1 SMILES CACTVS 3.385 "OC1=CN=C(NC1=O)c2ccc(cc2)c3[nH]nnn3" 3K1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2[nH]nnn2)C3=NC=C(C(=O)N3)O" 3K1 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2[nH]nnn2)C3=NC=C(C(=O)N3)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 3K1 "SYSTEMATIC NAME" ACDLabs 12.01 "5-hydroxy-2-[4-(1H-tetrazol-5-yl)phenyl]pyrimidin-4(3H)-one" 3K1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-oxidanyl-2-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-pyrimidin-6-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 3K1 "Create component" 2014-08-28 RCSB 3K1 "Modify descriptor" 2014-09-05 RCSB 3K1 "Initial release" 2014-10-01 RCSB #