BioLiP

PDB

BioLiP

PDB CCD ID:

MM5

Number of entries in BioLiP:

Chemical formula:

C28 H48 N8 Ni2

InChI:

InChI=1S/C28H48N8.2Ni/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36;;/h5-8H,1-4,9-26H2;;/q-6;2*+3

InChIKey:

XVYSAVBBVPTNSF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C1CN(CCN2CCCN3CCN(C1)[Ni]23)Cc4ccc(CN5CCCN6CCN7CCCN(CC5)[Ni]67)cc4
OpenEye OEToolkits 2.0.7	c1cc(ccc1C[N]23CCCN4[Ni]25N(CCCN5CC3)CC4)C[N]67CCCN8[Ni]69N(CCCN9CC7)CC8

Name:

1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZACYCLOTETRADECANE]NI(II);
NICKEL(II)XYLYLBICYCLAM

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).