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BioLiP

PDB CCD ID: XCU
Number of entries in BioLiP: 1
Chemical formula: Cu O39 P W11
InChI: InChI=1S/Cu.O4P.35O.11W/c;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKey: VTFKPIUMCMADIJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7O=[W]1234O[Cu]56O[W]78(=O)(O1)O2P91=O2%10[W]%11%12(=O)(O5)O[W]5%13(=O)(O6)O96[W]9(=O)(O7)(O5)O[W]57(=O)(O8)O11[W]8(=O)(O3)(O5)O[W]2(=O)(O4)(O%11)O[W]%102(=O)(O%12)O[W]6(=O)(O%13)(O9)O[W]1(=O)(O2)(O8)O7
OpenEye OEToolkits 2.0.7O=[W]1234O[Cu]56O[W]78(=O)(O1)O2[P@]91=O2%10[W]%11%12(=O)(O5)O[W]5%13(=O)(O6)O96[W]9(=O)(O7)(O5)O[W]57(=O)(O8)O11[W]8(=O)(O3)(O5)O[W]2(=O)(O4)(O%11)O[W]%102(=O)(O%12)O[W]6(=O)(O%13)(O9)O[W]1(=O)(O2)(O8)O7
CACTVS 3.385O=[W]123O[Cu]45O[W]67(=O)O[W]89(=O)(O1)O[W]%10%11(=O)(O6)O[W]%12%13%14(=O)O[W]%15(=O)(O4)(O7)O[W]%16%17(=O)(O[W]%18(=O)(O5)(O[P](=[O]8%10)([O]%12%15%16)[O]%19%20[W]%21(=O)(O2)(O9)O[W]%19(=O)(O%18)(O%17)O[W]%20(=O)(O%11)(O%21)O%13)O3)O%14
CACTVS 3.385O=[W]123O[Cu@]45O[W]67(=O)O[W]89(=O)(O1)O[W]%10%11(=O)(O6)O[W]%12%13%14(=O)O[W]%15(=O)(O4)(O7)O[W]%16%17(=O)(O[W]%18(=O)(O5)(O[P@](=[O]8%10)([O]%12%15%16)[O]%19%20[W]%21(=O)(O2)(O9)O[W]%19(=O)(O%18)(O%17)O[W]%20(=O)(O%11)(O%21)O%13)O3)O%14
Name:Cu-substituted alpha-Keggin
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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