data_KX7 # _chem_comp.id KX7 _chem_comp.name Icilin _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-(2-hydroxyphenyl)-6-(3-nitrophenyl)-3,4-dihydropyrimidin-2(1H)-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-23 _chem_comp.pdbx_modified_date 2021-03-13 _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 311.292 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KX7 _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 6NR3 _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 KX7 C01 C1 C 0 1 N N N 173.706 137.891 175.643 1.603 1.660 -0.169 C01 KX7 1 KX7 C02 C2 C 0 1 N N N 172.839 136.909 174.941 0.101 1.843 -0.123 C02 KX7 2 KX7 C03 C3 C 0 1 N N N 172.726 137.035 173.483 -0.663 0.748 -0.103 C03 KX7 3 KX7 N04 N1 N 0 1 N N N 172.923 138.332 172.914 -0.095 -0.522 -0.123 N04 KX7 4 KX7 C05 C4 C 0 1 N N N 173.219 139.479 173.811 1.227 -0.735 -0.163 C05 KX7 5 KX7 O06 O1 O 0 1 N N N 173.379 140.559 173.350 1.640 -1.879 -0.179 O06 KX7 6 KX7 N07 N2 N 0 1 N N N 173.308 139.287 175.294 2.113 0.280 -0.188 N07 KX7 7 KX7 C08 C5 C 0 1 Y N N 172.437 140.037 176.178 3.491 0.027 -0.230 C08 KX7 8 KX7 C09 C6 C 0 1 Y N N 171.086 139.745 176.231 4.138 -0.096 -1.450 C09 KX7 9 KX7 C10 C7 C 0 1 Y N N 170.259 140.444 177.095 5.497 -0.345 -1.489 C10 KX7 10 KX7 C11 C8 C 0 1 Y N N 170.786 141.436 177.907 6.214 -0.472 -0.314 C11 KX7 11 KX7 C12 C9 C 0 1 Y N N 172.138 141.729 177.854 5.575 -0.351 0.907 C12 KX7 12 KX7 C13 C10 C 0 1 Y N N 172.964 141.030 176.990 4.215 -0.097 0.954 C13 KX7 13 KX7 O14 O2 O 0 1 N N N 174.332 141.326 176.937 3.586 0.028 2.154 O14 KX7 14 KX7 C15 C11 C 0 1 Y N N 172.007 135.951 172.678 -2.137 0.887 -0.059 C15 KX7 15 KX7 C16 C12 C 0 1 Y N N 172.627 134.732 172.453 -2.947 -0.248 -0.037 C16 KX7 16 KX7 C17 C13 C 0 1 Y N N 172.038 133.798 171.617 -4.319 -0.112 0.004 C17 KX7 17 KX7 C18 C14 C 0 1 Y N N 170.828 134.081 171.003 -4.892 1.147 0.024 C18 KX7 18 KX7 C19 C15 C 0 1 Y N N 170.208 135.299 171.227 -4.094 2.277 0.003 C19 KX7 19 KX7 C20 C16 C 0 1 Y N N 170.797 136.234 172.064 -2.720 2.153 -0.032 C20 KX7 20 KX7 N21 N3 N 1 1 N N N 172.689 132.522 171.383 -5.180 -1.316 0.027 N21 KX7 21 KX7 O22 O3 O -1 1 N N N 172.352 131.571 171.986 -4.677 -2.425 0.009 O22 KX7 22 KX7 O23 O4 O 0 1 N N N 173.719 132.423 170.436 -6.392 -1.197 0.064 O23 KX7 23 KX7 H012 H1 H 0 0 N N N 173.608 137.748 176.729 1.976 2.167 -1.059 H012 KX7 24 KX7 H011 H2 H 0 0 N N N 174.752 137.728 175.344 2.028 2.162 0.701 H011 KX7 25 KX7 H021 H3 H 0 0 N N N 172.314 136.135 175.481 -0.340 2.829 -0.108 H021 KX7 26 KX7 H041 H6 H 0 0 N N N 172.862 138.465 171.925 -0.685 -1.292 -0.107 H041 KX7 27 KX7 H091 H7 H 0 0 N N N 170.676 138.972 175.599 3.580 0.002 -2.369 H091 KX7 28 KX7 H101 H8 H 0 0 N N N 169.204 140.216 177.136 6.000 -0.441 -2.440 H101 KX7 29 KX7 H111 H9 H 0 0 N N N 170.142 141.981 178.581 7.276 -0.667 -0.349 H111 KX7 30 KX7 H121 H10 H 0 0 N N N 172.548 142.502 178.486 6.138 -0.451 1.823 H121 KX7 31 KX7 H141 H11 H 0 0 N N N 174.529 142.024 177.550 3.245 -0.805 2.507 H141 KX7 32 KX7 H161 H12 H 0 0 N N N 173.570 134.510 172.930 -2.501 -1.232 -0.054 H161 KX7 33 KX7 H181 H13 H 0 0 N N N 170.369 133.353 170.351 -5.967 1.249 0.052 H181 KX7 34 KX7 H191 H14 H 0 0 N N N 169.265 135.520 170.749 -4.547 3.257 0.019 H191 KX7 35 KX7 H201 H15 H 0 0 N N N 170.313 137.184 172.238 -2.098 3.036 -0.048 H201 KX7 36 # # 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 KX7 O23 N21 DOUB N N 1 KX7 C18 C19 DOUB Y N 2 KX7 C18 C17 SING Y N 3 KX7 C19 C20 SING Y N 4 KX7 N21 C17 SING N N 5 KX7 N21 O22 SING N N 6 KX7 C17 C16 DOUB Y N 7 KX7 C20 C15 DOUB Y N 8 KX7 C16 C15 SING Y N 9 KX7 C15 C03 SING N N 10 KX7 N04 C03 SING N N 11 KX7 N04 C05 SING N N 12 KX7 O06 C05 DOUB N N 13 KX7 C03 C02 DOUB N N 14 KX7 C05 N07 SING N N 15 KX7 C02 C01 SING N N 16 KX7 N07 C01 SING N N 17 KX7 N07 C08 SING N N 18 KX7 C08 C09 DOUB Y N 19 KX7 C08 C13 SING Y N 20 KX7 C09 C10 SING Y N 21 KX7 O14 C13 SING N N 22 KX7 C13 C12 DOUB Y N 23 KX7 C10 C11 DOUB Y N 24 KX7 C12 C11 SING Y N 25 KX7 C01 H012 SING N N 26 KX7 C01 H011 SING N N 27 KX7 C02 H021 SING N N 28 KX7 N04 H041 SING N N 29 KX7 C09 H091 SING N N 30 KX7 C10 H101 SING N N 31 KX7 C11 H111 SING N N 32 KX7 C12 H121 SING N N 33 KX7 O14 H141 SING N N 34 KX7 C16 H161 SING N N 35 KX7 C18 H181 SING N N 36 KX7 C19 H191 SING N N 37 KX7 C20 H201 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 KX7 SMILES ACDLabs 12.01 "C1C=C(NC(N1c2ccccc2O)=O)c3cc(ccc3)[N+]([O-])=O" KX7 InChI InChI 1.03 "InChI=1S/C16H13N3O4/c20-15-7-2-1-6-14(15)18-9-8-13(17-16(18)21)11-4-3-5-12(10-11)19(22)23/h1-8,10,20H,9H2,(H,17,21)" KX7 InChIKey InChI 1.03 RCEFMOGVOYEGJN-UHFFFAOYSA-N KX7 SMILES_CANONICAL CACTVS 3.385 "Oc1ccccc1N2CC=C(NC2=O)c3cccc(c3)[N+]([O-])=O" KX7 SMILES CACTVS 3.385 "Oc1ccccc1N2CC=C(NC2=O)c3cccc(c3)[N+]([O-])=O" KX7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)N2CC=C(NC2=O)c3cccc(c3)[N+](=O)[O-])O" KX7 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)N2CC=C(NC2=O)c3cccc(c3)[N+](=O)[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 KX7 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(2-hydroxyphenyl)-6-(3-nitrophenyl)-3,4-dihydropyrimidin-2(1H)-one" KX7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(2-hydroxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-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 KX7 "Create component" 2019-01-23 RCSB KX7 "Modify formula" 2019-01-29 RCSB KX7 "Modify synonyms" 2019-02-11 RCSB KX7 "Initial release" 2019-02-20 RCSB KX7 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KX7 _pdbx_chem_comp_synonyms.name "3-(2-hydroxyphenyl)-6-(3-nitrophenyl)-3,4-dihydropyrimidin-2(1H)-one" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##