data_PVQ # _chem_comp.id PVQ _chem_comp.name "(S)-1-[2'-Amino-2'-carboxyethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2,4(1H,3H)-dione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-6,7-dihydro-5~{H}-pyrrolo[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 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 240.216 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PVQ _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 6YK3 _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 PVQ C1 C1 C 0 1 N N N -22.158 -14.611 20.423 -2.720 0.902 0.119 C1 PVQ 1 PVQ C2 C2 C 0 1 N N N -23.049 -15.128 22.629 -0.534 1.562 -0.375 C2 PVQ 2 PVQ C3 C3 C 0 1 N N N -19.880 -13.034 22.874 -0.881 -2.241 -0.365 C3 PVQ 3 PVQ C4 C4 C 0 1 N N N -21.050 -13.859 22.420 -1.040 -0.739 -0.300 C4 PVQ 4 PVQ C5 C5 C 0 1 N N N -21.084 -13.937 21.096 -2.324 -0.451 0.003 C5 PVQ 5 PVQ C6 C6 C 0 1 N N N -19.961 -13.222 20.444 -3.091 -1.743 0.157 C6 PVQ 6 PVQ C7 C7 C 0 1 N N N -22.006 -14.381 24.679 1.248 -0.030 -0.819 C7 PVQ 7 PVQ C8 C8 C 0 1 N N S -23.129 -13.457 25.197 2.060 -0.164 0.470 C8 PVQ 8 PVQ C9 C9 C 0 1 N N N -23.401 -13.688 26.677 3.515 -0.360 0.130 C9 PVQ 9 PVQ N1 N1 N 0 1 N N N -23.109 -15.156 21.259 -1.808 1.876 -0.074 N1 PVQ 10 PVQ N2 N2 N 0 1 N N N -22.010 -14.425 23.238 -0.146 0.279 -0.489 N2 PVQ 11 PVQ N3 N3 N 0 1 N N N -19.228 -12.652 21.596 -2.064 -2.796 0.333 N3 PVQ 12 PVQ N4 N4 N 0 1 N N N -22.822 -12.025 24.968 1.906 1.055 1.275 N4 PVQ 13 PVQ O1 O1 O 0 1 N N N -22.292 -14.731 19.199 -3.874 1.184 0.387 O1 PVQ 14 PVQ O2 O2 O 0 1 N N N -23.894 -15.687 23.305 0.277 2.451 -0.547 O2 PVQ 15 PVQ O3 O3 O 0 1 N N N -23.716 -14.850 27.011 4.280 0.573 0.187 O3 PVQ 16 PVQ O4 O4 O 0 1 N N N -23.311 -12.709 27.459 3.961 -1.572 -0.237 O4 PVQ 17 PVQ H1 H1 H 0 1 N N N -19.199 -13.625 23.504 -0.866 -2.574 -1.403 H1 PVQ 18 PVQ H2 H2 H 0 1 N N N -19.326 -13.916 19.874 -3.737 -1.696 1.033 H2 PVQ 19 PVQ H3 H3 H 0 1 N N N -22.163 -15.396 25.072 1.664 0.772 -1.429 H3 PVQ 20 PVQ H4 H4 H 0 1 N N N -21.035 -13.999 25.026 1.290 -0.967 -1.374 H4 PVQ 21 PVQ H5 H5 H 0 1 N N N -24.046 -13.707 24.643 1.701 -1.022 1.039 H5 PVQ 22 PVQ H6 H6 H 0 1 N N N -23.898 -15.603 20.837 -2.071 2.807 0.004 H6 PVQ 23 PVQ H7 H7 H 0 1 N N N -18.289 -12.996 21.591 -1.867 -2.949 1.311 H7 PVQ 24 PVQ H8 H8 H 0 1 N N N -23.572 -11.463 25.317 2.232 1.866 0.770 H8 PVQ 25 PVQ H9 H9 H 0 1 N N N -21.976 -11.785 25.445 0.948 1.175 1.571 H9 PVQ 26 PVQ H11 H11 H 0 1 N N N -23.519 -12.989 28.343 4.902 -1.649 -0.445 H11 PVQ 27 PVQ H12 H12 H 0 1 N N N -20.214 -12.145 23.429 0.034 -2.546 0.141 H12 PVQ 28 PVQ H13 H13 H 0 1 N N N -20.329 -12.429 19.776 -3.682 -1.940 -0.738 H13 PVQ 29 # # 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 PVQ O1 C1 DOUB N N 1 PVQ C1 C5 SING N N 2 PVQ C1 N1 SING N N 3 PVQ C6 C5 SING N N 4 PVQ C6 N3 SING N N 5 PVQ C5 C4 DOUB N N 6 PVQ N1 C2 SING N N 7 PVQ N3 C3 SING N N 8 PVQ C4 C3 SING N N 9 PVQ C4 N2 SING N N 10 PVQ C2 N2 SING N N 11 PVQ C2 O2 DOUB N N 12 PVQ N2 C7 SING N N 13 PVQ C7 C8 SING N N 14 PVQ N4 C8 SING N N 15 PVQ C8 C9 SING N N 16 PVQ C9 O3 DOUB N N 17 PVQ C9 O4 SING N N 18 PVQ C3 H1 SING N N 19 PVQ C6 H2 SING N N 20 PVQ C7 H3 SING N N 21 PVQ C7 H4 SING N N 22 PVQ C8 H5 SING N N 23 PVQ N1 H6 SING N N 24 PVQ N3 H7 SING N N 25 PVQ N4 H8 SING N N 26 PVQ N4 H9 SING N N 27 PVQ O4 H11 SING N N 28 PVQ C3 H12 SING N N 29 PVQ C6 H13 SING N N 30 # # 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 PVQ InChI InChI 1.03 "InChI=1S/C9H12N4O4/c10-5(8(15)16)3-13-6-2-11-1-4(6)7(14)12-9(13)17/h5,11H,1-3,10H2,(H,15,16)(H,12,14,17)/t5-/m0/s1" PVQ InChIKey InChI 1.03 PGFCMMRTCMWFGC-YFKPBYRVSA-N PVQ SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CN1C(=O)NC(=O)C2=C1CNC2)C(O)=O" PVQ SMILES CACTVS 3.385 "N[CH](CN1C(=O)NC(=O)C2=C1CNC2)C(O)=O" PVQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C2=C(CN1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N" PVQ SMILES "OpenEye OEToolkits" 2.0.7 "C1C2=C(CN1)N(C(=O)NC2=O)CC(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id PVQ _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)-6,7-dihydro-5~{H}-pyrrolo[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 PVQ "Create component" 2020-04-28 PDBE PVQ "Initial release" 2020-06-03 RCSB PVQ "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PVQ _pdbx_chem_comp_synonyms.name "(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-6,7-dihydro-5~{H}-pyrrolo[3,4-d]pyrimidin-1-yl]propanoic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##