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BioLiP

PDB CCD ID: VH6
Number of entries in BioLiP: 1
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:
SoftwareSMILES
ACDLabs 12.01C1NCCCNCCN(Cc2ccc(CN3CCCNCCNCCCNCC3)cc2)CCCNC1
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2CCCNCCNCCCNCC2)CN3CCCNCCNCCCNCC3
CACTVS 3.385C1CNCCNCCCN(CCNC1)Cc2ccc(CN3CCCNCCNCCCNCC3)cc2
Name:Plerixafor;
1,1'-[1,4-phenylenebis(methylene)]bis(1,4,8,11-tetraazacyclotetradecane);
AMD3100
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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