BioLiP

PDB

BioLiP

PDB CCD ID:

OC7

Number of entries in BioLiP:

Chemical formula:

Ca H14 O7

InChI:

InChI=1/Ca.7H2O/h;7*1H2/q+2;;;;;;;/rCaH14O7/c2-1(3,4,5,6,7)8/h2-8H2/q+2

InChIKey:

IKNIPDOCBAOMNN-QXAJHBKCAV

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	[OH2][Ca+2]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2]
CACTVS 3.341	O\|[Ca++](\|O)(\|O)(\|O)(\|O)(\|O)\|O

Name:

CALCIUM ION, 7 WATERS 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).