data_IWD # _chem_comp.id IWD _chem_comp.name "2-AMINO-3-(5-IODO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 I N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms IODO-WILLARDIINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-09-18 _chem_comp.pdbx_modified_date 2021-03-01 _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 325.061 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IWD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1MQG _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 IWD N1 N1 N 0 1 Y N N 18.712 3.098 21.051 -0.685 -0.451 1.255 N1 IWD 1 IWD C2 C2 C 0 1 Y N N 17.841 3.776 20.157 -1.995 -0.156 1.161 C2 IWD 2 IWD O2 O2 O 0 1 N N N 18.194 4.334 19.147 -2.689 -0.186 2.159 O2 IWD 3 IWD N3 N3 N 0 1 Y N N 16.484 3.743 20.552 -2.544 0.183 -0.019 N3 IWD 4 IWD C4 C4 C 0 1 Y N N 15.935 3.145 21.655 -1.789 0.222 -1.135 C4 IWD 5 IWD O4 O4 O 0 1 N N N 14.744 3.197 21.902 -2.287 0.524 -2.204 O4 IWD 6 IWD C5 C5 C 0 1 Y N N 16.967 2.446 22.536 -0.410 -0.092 -1.052 C5 IWD 7 IWD I5 I5 I 0 1 N N N 16.375 1.420 24.242 0.794 -0.043 -2.765 I5 IWD 8 IWD C6 C6 C 0 1 Y N N 18.258 2.462 22.152 0.116 -0.424 0.146 C6 IWD 9 IWD C7 C7 C 0 1 N N N 20.153 2.981 20.749 -0.114 -0.812 2.555 C7 IWD 10 IWD C8 C8 C 0 1 N N S 20.456 2.073 19.569 0.385 0.450 3.259 C8 IWD 11 IWD N8 N8 N 0 1 N N N 20.160 0.651 19.960 1.415 1.096 2.434 N8 IWD 12 IWD C9 C9 C 0 1 N N N 21.879 2.194 18.997 0.973 0.079 4.597 C9 IWD 13 IWD O91 O91 O 0 1 N N N 22.564 1.189 18.891 2.147 -0.191 4.686 O91 IWD 14 IWD O92 O92 O 0 1 N N N 22.235 3.398 18.714 0.192 0.051 5.688 O92 IWD 15 IWD H3 H3 H 0 1 N N N 15.805 4.217 19.957 -3.489 0.397 -0.068 H3 IWD 16 IWD H6 H6 H 0 1 N N N 18.988 1.921 22.777 1.165 -0.666 0.229 H6 IWD 17 IWD H71 1H7 H 0 1 N N N 20.606 3.988 20.597 0.717 -1.500 2.408 H71 IWD 18 IWD H72 2H7 H 0 1 N N N 20.719 2.655 21.652 -0.878 -1.291 3.167 H72 IWD 19 IWD H8 H8 H 0 1 N N N 19.794 2.409 18.737 -0.446 1.138 3.406 H8 IWD 20 IWD H81 1H8 H 0 1 N N N 20.363 0.041 19.167 2.161 0.426 2.325 H81 IWD 21 IWD H82 2H8 H 0 1 N N N 19.208 0.533 20.307 1.010 1.232 1.520 H82 IWD 22 IWD H92O OH92 H 0 0 N N N 23.113 3.472 18.360 0.569 -0.186 6.546 H92O IWD 23 # # 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 IWD N1 C2 SING Y N 1 IWD N1 C6 SING Y N 2 IWD N1 C7 SING N N 3 IWD C2 O2 DOUB N N 4 IWD C2 N3 SING Y N 5 IWD N3 C4 SING Y N 6 IWD N3 H3 SING N N 7 IWD C4 O4 DOUB N N 8 IWD C4 C5 SING Y N 9 IWD C5 I5 SING N N 10 IWD C5 C6 DOUB Y N 11 IWD C6 H6 SING N N 12 IWD C7 C8 SING N N 13 IWD C7 H71 SING N N 14 IWD C7 H72 SING N N 15 IWD C8 N8 SING N N 16 IWD C8 C9 SING N N 17 IWD C8 H8 SING N N 18 IWD N8 H81 SING N N 19 IWD N8 H82 SING N N 20 IWD C9 O91 DOUB N N 21 IWD C9 O92 SING N N 22 IWD O92 H92O SING N N 23 # # 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 IWD SMILES ACDLabs 10.04 "O=C(O)C(N)CN1C=C(I)C(=O)NC1=O" IWD SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CN1C=C(I)C(=O)NC1=O)C(O)=O" IWD SMILES CACTVS 3.341 "N[CH](CN1C=C(I)C(=O)NC1=O)C(O)=O" IWD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)I" IWD SMILES "OpenEye OEToolkits" 1.5.0 "C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)I" IWD InChI InChI 1.03 "InChI=1S/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1" IWD InChIKey InChI 1.03 AXXYLTBQIQBTES-BYPYZUCNSA-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 IWD "SYSTEMATIC NAME" ACDLabs 10.04 "3-(5-iodo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine" IWD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(5-iodo-2,4-dioxo-pyrimidin-1-yl)propanoic 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 IWD "Create component" 2002-09-18 RCSB IWD "Modify descriptor" 2011-06-04 RCSB IWD "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IWD _pdbx_chem_comp_synonyms.name IODO-WILLARDIINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##