data_PVK # _chem_comp.id PVK _chem_comp.name "(S)-1-(2'-Amino-2'-carboxyethyl)-5,7-dihydrofuro[3,4-d]-pyrimidine-2,4(1H,3H)-dione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)furo[3,4-d]pyrimidin-1-yl]propanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-28 _chem_comp.pdbx_modified_date 2020-06-17 _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 241.201 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PVK _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 6YK5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 PVK C2 C1 C 0 1 N N N -22.922 15.062 -22.580 -0.523 -1.574 0.382 C2 PVK 1 PVK C4 C2 C 0 1 N N N -20.884 13.826 -22.408 -1.041 0.722 0.294 C4 PVK 2 PVK N1 N1 N 0 1 N N N -22.970 15.065 -21.205 -1.794 -1.897 0.078 N1 PVK 3 PVK C6 C3 C 0 1 N N N -19.738 13.154 -20.510 -3.076 1.723 -0.174 C6 PVK 4 PVK C5 C4 C 0 1 N N N -20.911 13.865 -21.094 -2.324 0.424 -0.014 C5 PVK 5 PVK C1 C5 C 0 1 N N N -21.999 14.504 -20.399 -2.712 -0.929 -0.125 C1 PVK 6 PVK C3 C6 C 0 1 N N N -19.693 13.057 -22.883 -0.918 2.226 0.344 C3 PVK 7 PVK C7 C7 C 0 1 N N N -21.846 14.358 -24.634 1.249 0.033 0.823 C7 PVK 8 PVK C8 C8 C 0 1 N N S -22.979 13.413 -25.149 2.064 0.164 -0.465 C8 PVK 9 PVK C9 C9 C 0 1 N N N -23.250 13.648 -26.635 3.516 0.372 -0.121 C9 PVK 10 PVK N2 N2 N 0 1 N N N -21.850 14.395 -23.198 -0.142 -0.287 0.491 N2 PVK 11 PVK N4 N3 N 0 1 N N N -22.667 11.988 -24.905 1.919 -1.060 -1.263 N4 PVK 12 PVK O1 O1 O 0 1 N N N -22.130 14.581 -19.180 -3.862 -1.220 -0.401 O1 PVK 13 PVK O2 O2 O 0 1 N N N -23.781 15.616 -23.261 0.291 -2.457 0.566 O2 PVK 14 PVK O3 O3 O 0 1 N N N -23.156 12.675 -27.417 4.288 -0.557 -0.171 O3 PVK 15 PVK O4 O4 O 0 1 N N N -23.586 14.804 -26.975 3.954 1.588 0.240 O4 PVK 16 PVK O5 O5 O 0 1 N N N -19.087 12.587 -21.663 -2.071 2.740 -0.348 O5 PVK 17 PVK H1 H1 H 0 1 N N N -23.755 15.499 -20.763 -2.051 -2.830 0.004 H1 PVK 18 PVK H2 H2 H 0 1 N N N -20.061 12.367 -19.813 -3.722 1.678 -1.051 H2 PVK 19 PVK H3 H3 H 0 1 N N N -19.998 12.214 -23.521 -0.917 2.569 1.379 H3 PVK 20 PVK H4 H4 H 0 1 N N N -20.873 13.985 -24.986 1.668 -0.764 1.438 H4 PVK 21 PVK H5 H5 H 0 1 N N N -22.013 15.373 -25.025 1.284 0.973 1.373 H5 PVK 22 PVK H6 H6 H 0 1 N N N -23.895 13.667 -24.596 1.701 1.017 -1.039 H6 PVK 23 PVK H7 H7 H 0 1 N N N -22.492 11.847 -23.931 2.396 -0.973 -2.148 H7 PVK 24 PVK H8 H8 H 0 1 N N N -23.442 11.424 -25.189 2.249 -1.865 -0.753 H8 PVK 25 PVK H10 H10 H 0 1 N N N -23.756 14.823 -27.910 4.893 1.672 0.451 H10 PVK 26 PVK H9 H9 H 0 1 N N N -19.072 13.856 -19.987 -3.668 1.927 0.719 H9 PVK 27 PVK H11 H11 H 0 1 N N N -19.002 13.707 -23.440 -0.004 2.545 -0.158 H11 PVK 28 # # 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 PVK O3 C9 DOUB N N 1 PVK O4 C9 SING N N 2 PVK C9 C8 SING N N 3 PVK C8 N4 SING N N 4 PVK C8 C7 SING N N 5 PVK C7 N2 SING N N 6 PVK O2 C2 DOUB N N 7 PVK N2 C2 SING N N 8 PVK N2 C4 SING N N 9 PVK C3 C4 SING N N 10 PVK C3 O5 SING N N 11 PVK C2 N1 SING N N 12 PVK C4 C5 DOUB N N 13 PVK O5 C6 SING N N 14 PVK N1 C1 SING N N 15 PVK C5 C6 SING N N 16 PVK C5 C1 SING N N 17 PVK C1 O1 DOUB N N 18 PVK N1 H1 SING N N 19 PVK C6 H2 SING N N 20 PVK C3 H3 SING N N 21 PVK C7 H4 SING N N 22 PVK C7 H5 SING N N 23 PVK C8 H6 SING N N 24 PVK N4 H7 SING N N 25 PVK N4 H8 SING N N 26 PVK O4 H10 SING N N 27 PVK C6 H9 SING N N 28 PVK C3 H11 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 PVK InChI InChI 1.03 "InChI=1S/C9H11N3O5/c10-5(8(14)15)1-12-6-3-17-2-4(6)7(13)11-9(12)16/h5H,1-3,10H2,(H,14,15)(H,11,13,16)/t5-/m0/s1" PVK InChIKey InChI 1.03 IFUIGRBRINDTIJ-YFKPBYRVSA-N PVK SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CN1C(=O)NC(=O)C2=C1COC2)C(O)=O" PVK SMILES CACTVS 3.385 "N[CH](CN1C(=O)NC(=O)C2=C1COC2)C(O)=O" PVK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C2=C(CO1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N" PVK SMILES "OpenEye OEToolkits" 2.0.7 "C1C2=C(CO1)N(C(=O)NC2=O)CC(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id PVK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrofuro[3,4-d]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 PVK "Create component" 2020-04-28 PDBE PVK "Initial release" 2020-06-03 RCSB PVK "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PVK _pdbx_chem_comp_synonyms.name "(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)furo[3,4-d]pyrimidin-1-yl]propanoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##