SEQ2FUN

BioLiP

PDB CCD ID: 543
Number of entries in BioLiP: 0
Chemical formula: C2 H18 Ca O7
InChI: InChI=1/C2H6O.Ca.6H2O/c1-2-3;;;;;;;/h3H,2H2,1H3;;6*1H2/q;+2;;;;;;/rC2H18CaO7/c1-2-10-3(4,5,6,7,8)9/h10H,2,4-9H2,1H3/q+2
InChIKey: GZQZFTHFKJTPMQ-AAKHSWEKAV
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[OH][Ca+2]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2]
OpenEye OEToolkits 1.5.0CC[O@@H][Ca+2]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2]
CACTVS 3.341O|[Ca++](|O)(|O)(|O)(|O)(|O)|OCC
Name:CALCIUM ION, 6 WATERS PLUS ETHANOL COORDINATED
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).