EMU

N-BENZYL-9H-PURIN-6-AMINE

Created:	2006-10-19
Last modified:	2021-03-01

Find Related PDB Entry
6 entries where EMU is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	28
Chiral Atom Count	0
Bond Count	30
Aromatic Bond Count	16

2D diagram of EMU

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-BENZYL-9H-PURIN-6-AMINE
Synonyms	BENZYLAMINOPURINE
Systematic Name (OpenEye OEToolkits)	N-(phenylmethyl)-9H-purin-6-amine
Formula	C₁₂ H₁₁ N₅
Molecular Weight	225.249
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2c1c(ncn1)c(nc2)NCc3ccccc3
SMILES	CACTVS	3.341	C(Nc1ncnc2[nH]cnc12)c3ccccc3
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CNc2c3c([nH]cn3)ncn2
Canonical SMILES	CACTVS	3.341	C(Nc1ncnc2[nH]cnc12)c3ccccc3
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CNc2c3c([nH]cn3)ncn2
InChI	InChI	1.03	InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)
InChIKey	InChI	1.03	NWBJYWHLCVSVIJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	62389
ChEMBL	CHEMBL228862
ChEBI	CHEBI:29022
CCDC/CSD	CATBII, XONBAF, ICUFOE, ICUFIY

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.