BioLiP

PDB

BioLiP

PDB CCD ID:

VH6

Number of entries in BioLiP:

Chemical formula:

C28 H54 N8

InChI:

InChI=1S/C28H54N8/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/h5-8,29-34H,1-4,9-26H2

InChIKey:

YIQPUIGJQJDJOS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1NCCCNCCN(Cc2ccc(CN3CCCNCCNCCCNCC3)cc2)CCCNC1
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN2CCCNCCNCCCNCC2)CN3CCCNCCNCCCNCC3
CACTVS 3.385	C1CNCCNCCCN(CCNC1)Cc2ccc(CN3CCCNCCNCCCNCC3)cc2

Name:

Plerixafor;
1,1'-[1,4-phenylenebis(methylene)]bis(1,4,8,11-tetraazacyclotetradecane);
AMD3100

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).