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Summary Geometry Related PDB entries

VH6

Summary

Name:	Plerixafor
Synonyms:	1,1'-[1,4-phenylenebis(methylene)]bis(1,4,8,11-tetraazacyclotetradecane) AMD3100
Formula:	C28 H54 N8
Formal charge:	0
Formula weight:	502.782 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1,1'-[1,4-phenylenebis(methylene)]bis(1,4,8,11-tetraazacyclotetradecane)
OpenEye OEToolkits	2.0.7	1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1NCCCNCCN(Cc2ccc(CN3CCCNCCNCCCNCC3)cc2)CCCNC1
InChI	InChI	1.06	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	InChI	1.06	YIQPUIGJQJDJOS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CNCCNCCCN(CCNC1)Cc2ccc(CN3CCCNCCNCCCNCC3)cc2
SMILES	CACTVS	3.385	C1CNCCNCCCN(CCNC1)Cc2ccc(CN3CCCNCCNCCCNCC3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN2CCCNCCNCCCNCC2)CN3CCCNCCNCCCNCC3
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN2CCCNCCNCCCNCC2)CN3CCCNCCNCCCNCC3

220113

PDB entries from 2024-05-22

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