data_P4J # _chem_comp.id P4J _chem_comp.name "[(2~{R},3~{R},4~{R},5~{S})-2-(5-azanylimidazol-1-yl)-4-[[bis(oxidanyl)-[tris(oxidanyl)vanadiooxy]vanadio]oxy-bis(oxidanyl)vanadio]oxy-5-[[bis(oxidanyl)-[tris(oxidanyl)vanadiooxy]vanadio]oxymethyl]oxolan-3-yl]oxy-tris(oxidanyl)vanadium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 N2 O22 V6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-30 _chem_comp.pdbx_modified_date 2020-05-18 _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 790.806 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P4J _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 Y _chem_comp.pdbx_model_coordinates_db_code 6PY9 _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 P4J C01 C1 C 0 1 N N R -4.556 50.491 -33.624 ? ? ? C01 P4J 1 P4J C02 C2 C 0 1 N N R -3.641 51.222 -32.569 ? ? ? C02 P4J 2 P4J C03 C3 C 0 1 N N R -4.693 51.666 -31.457 ? ? ? C03 P4J 3 P4J C04 C4 C 0 1 Y N N -3.417 51.097 -35.832 ? ? ? C04 P4J 4 P4J C05 C5 C 0 1 N N S -5.921 51.603 -32.226 ? ? ? C05 P4J 5 P4J C06 C6 C 0 1 Y N N -3.367 50.454 -37.066 ? ? ? C06 P4J 6 P4J C07 C7 C 0 1 N N N -6.909 50.571 -31.895 ? ? ? C07 P4J 7 P4J C08 C8 C 0 1 Y N N -4.543 49.260 -35.724 ? ? ? C08 P4J 8 P4J N02 N2 N 0 1 Y N N -4.074 49.324 -36.959 ? ? ? N02 P4J 9 P4J N03 N3 N 0 1 Y N N -4.161 50.307 -35.033 ? ? ? N03 P4J 10 P4J O01 O1 O 0 1 N N N -2.521 50.557 -32.196 ? ? ? O01 P4J 11 P4J O02 O2 O 0 1 N N N -4.609 51.069 -29.970 ? ? ? O02 P4J 12 P4J O03 O3 O 0 1 N N N -5.503 51.311 -33.705 ? ? ? O03 P4J 13 P4J O04 O4 O 0 1 N N N -8.278 50.909 -31.991 ? ? ? O04 P4J 14 P4J O05 O5 O 0 1 N N N -7.920 51.434 -34.861 ? ? ? O05 P4J 15 P4J O06 O6 O 0 1 N N N -10.522 50.993 -33.533 ? ? ? O06 P4J 16 P4J O07 O7 O 0 1 N N N -9.329 53.252 -32.510 ? ? ? O07 P4J 17 P4J O08 O8 O 0 1 N N N -3.954 53.818 -28.806 ? ? ? O08 P4J 18 P4J O09 O9 O 0 1 N N N -2.598 51.985 -27.296 ? ? ? O09 P4J 19 P4J O10 O10 O 0 1 N N N -5.084 52.290 -26.953 ? ? ? O10 P4J 20 P4J O11 O11 O 0 1 N N N -5.030 54.901 -26.218 ? ? ? O11 P4J 21 P4J O12 O12 O 0 1 N N N -7.096 54.453 -27.907 ? ? ? O12 P4J 22 P4J O13 O13 O 0 1 N N N -6.897 53.046 -25.289 ? ? ? O13 P4J 23 P4J O14 O14 O 0 1 N N N -4.306 52.889 -24.445 ? ? ? O14 P4J 24 P4J O15 O15 O 0 1 N N N -6.443 51.647 -22.574 ? ? ? O15 P4J 25 P4J O16 O16 O 0 1 N N N -5.707 50.305 -25.200 ? ? ? O16 P4J 26 P4J O17 O17 O 0 1 N N N -1.308 53.107 -33.556 ? ? ? O17 P4J 27 P4J O18 O18 O 0 1 N N N 0.592 50.812 -33.126 ? ? ? O18 P4J 28 P4J O19 O19 O 0 1 N N N -0.954 51.999 -30.859 ? ? ? O19 P4J 29 P4J O20 O20 O 0 1 N N N -11.781 52.505 -31.743 ? ? ? O20 P4J 30 P4J O21 O21 O 0 1 N N N -9.718 51.425 -29.843 ? ? ? O21 P4J 31 P4J O22 O22 O 0 1 N N N -10.408 54.361 -29.988 ? ? ? O22 P4J 32 P4J V01 V1 V 0 1 N N N -8.968 51.727 -33.260 ? ? ? V01 P4J 33 P4J V02 V2 V 0 1 N N N -4.188 52.206 -28.327 ? ? ? V02 P4J 34 P4J V03 V3 V 0 1 N N N -6.027 53.645 -26.580 ? ? ? V03 P4J 35 P4J V04 V4 V 0 1 N N N -5.931 51.824 -24.289 ? ? ? V04 P4J 36 P4J V05 V5 V 0 1 N N N -1.026 51.562 -32.632 ? ? ? V05 P4J 37 P4J V06 V6 V 0 1 N N N -10.201 52.834 -30.918 ? ? ? V06 P4J 38 P4J H1 H1 H 0 1 N N N -4.861 49.523 -33.200 ? ? ? H1 P4J 39 P4J H2 H2 H 0 1 N N N -3.329 52.157 -33.057 ? ? ? H2 P4J 40 P4J H3 H3 H 0 1 N N N -4.493 52.739 -31.319 ? ? ? H3 P4J 41 P4J H4 H4 H 0 1 N N N -6.412 52.587 -32.205 ? ? ? H4 P4J 42 P4J H5 H5 H 0 1 N N N -2.852 50.804 -37.948 ? ? ? H5 P4J 43 P4J H6 H6 H 0 1 N N N -6.734 49.721 -32.571 ? ? ? H6 P4J 44 P4J H7 H7 H 0 1 N N N -6.721 50.259 -30.857 ? ? ? H7 P4J 45 P4J H8 H8 H 0 1 N N N -5.155 48.458 -35.339 ? ? ? H8 P4J 46 P4J H9 H9 H 0 1 N N N -2.954 52.037 -35.569 ? ? ? H9 P4J 47 # # 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 P4J C06 N02 SING Y N 1 P4J C06 C04 DOUB Y N 2 P4J N02 C08 DOUB Y N 3 P4J C04 N03 SING Y N 4 P4J C08 N03 SING Y N 5 P4J N03 C01 SING N N 6 P4J O05 V01 SING N N 7 P4J O03 C01 SING N N 8 P4J O03 C05 SING N N 9 P4J C01 C02 SING N N 10 P4J O17 V05 SING N N 11 P4J O06 V01 SING N N 12 P4J V01 O07 SING N N 13 P4J V01 O04 SING N N 14 P4J O18 V05 SING N N 15 P4J V05 O01 SING N N 16 P4J V05 O19 SING N N 17 P4J C02 O01 SING N N 18 P4J C02 C03 SING N N 19 P4J O07 V06 SING N N 20 P4J C05 C07 SING N N 21 P4J C05 C03 SING N N 22 P4J O04 C07 SING N N 23 P4J O20 V06 SING N N 24 P4J C03 O02 SING N N 25 P4J V06 O22 SING N N 26 P4J V06 O21 SING N N 27 P4J O02 V02 SING N N 28 P4J O08 V02 SING N N 29 P4J V02 O09 SING N N 30 P4J V02 O10 SING N N 31 P4J O12 V03 SING N N 32 P4J O10 V03 SING N N 33 P4J V03 O11 SING N N 34 P4J V03 O13 SING N N 35 P4J O13 V04 SING N N 36 P4J O16 V04 SING N N 37 P4J O14 V04 SING N N 38 P4J V04 O15 SING N N 39 P4J C01 H1 SING N N 40 P4J C02 H2 SING N N 41 P4J C03 H3 SING N N 42 P4J C05 H4 SING N N 43 P4J C06 H5 SING N N 44 P4J C07 H6 SING N N 45 P4J C07 H7 SING N N 46 P4J C08 H8 SING N N 47 P4J C04 H9 SING N N 48 # # 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 P4J SMILES ACDLabs 12.01 "C1(C(O[V](O)(O)O)C(O[V](O)(O)O[V](O)(O)O[V](O)(O)O)C(CO[V](O)(O)O[V](O)(O)O)O1)n2ccnc2" P4J InChI InChI 1.03 "InChI=1S/C8H9N2O4.15H2O.3O.6V/c11-3-5-6(12)7(13)8(14-5)10-2-1-9-4-10;;;;;;;;;;;;;;;;;;;;;;;;/h1-2,4-8H,3H2;15*1H2;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;;;+2;4*+3;+4/p-15/t5-,6+,7+,8+;;;;;;;;;;;;;;;;;;;;;;;;/m0......................../s1" P4J InChIKey InChI 1.03 OAPMYOKMHVXLOA-RERAPKNWSA-A P4J SMILES_CANONICAL CACTVS 3.385 "O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[V]O[V]OC[C@@H]1O[C@H]([C@H](O[V])[C@@H]1O[V]O[V]O[V])n2ccnc2" P4J SMILES CACTVS 3.385 "O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[V]O[V]OC[CH]1O[CH]([CH](O[V])[CH]1O[V]O[V]O[V])n2ccnc2" P4J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cn(cn1)[C@H]2[C@@H]([C@@H]([C@@H](O2)CO[V]([O])([O])O[V]([O])([O])[O])O[V]([O])([O])O[V]([O])([O])O[V]([O])([O])[O])O[V]([O])([O])[O]" P4J SMILES "OpenEye OEToolkits" 2.0.7 "c1cn(cn1)C2C(C(C(O2)CO[V]([O])([O])O[V]([O])([O])[O])O[V]([O])([O])O[V]([O])([O])O[V]([O])([O])[O])O[V]([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 P4J "SYSTEMATIC NAME" ACDLabs 12.01 "vanadium(4+) hydroxide dihydroxy(dioxido)vanadium (2R,3R,4R,5S)-2-(1H-imidazol-1-yl)-5-(oxidomethyl)tetrahydrofuran-3,4-diolate trihydroxy(oxido)vanadium (4:10:1:1:1) (non-preferred name)" P4J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[bis($l^{1}-oxidanyl)-[tris($l^{1}-oxidanyl)vanadiooxy]vanadio]oxy-[(2~{S},3~{R},4~{R},5~{R})-2-[[bis($l^{1}-oxidanyl)-[tris($l^{1}-oxidanyl)vanadiooxy]vanadio]oxymethyl]-5-imidazol-1-yl-4-[tris($l^{1}-oxidanyl)vanadiooxy]oxolan-3-yl]oxy-bis($l^{1}-oxidanyl)vanadium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P4J "Create component" 2019-07-30 RCSB P4J "Initial release" 2020-04-29 RCSB P4J "Modify formula" 2020-05-18 RCSB ##