4JR

2-(biphenyl-4-yl)-8-[(1-methyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one

Created:	2013-04-11
Last modified:	2013-10-30

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1 entries where 4JR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	0
Bond Count	62
Aromatic Bond Count	17

2D diagram of 4JR

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Chemical Component Summary
Name	2-(biphenyl-4-yl)-8-[(1-methyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
Systematic Name (OpenEye OEToolkits)	8-[(1-methylimidazol-2-yl)methyl]-2-(4-phenylphenyl)-2,8-diazaspiro[4.5]decan-1-one
Formula	C₂₅ H₂₈ N₄ O
Molecular Weight	400.516
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C3N(c2ccc(c1ccccc1)cc2)CCC34CCN(CC4)Cc5nccn5C
SMILES	CACTVS	3.370	Cn1ccnc1CN2CCC3(CC2)CCN(c4ccc(cc4)c5ccccc5)C3=O
SMILES	OpenEye OEToolkits	1.7.6	Cn1ccnc1CN2CCC3(CC2)CCN(C3=O)c4ccc(cc4)c5ccccc5
Canonical SMILES	CACTVS	3.370	Cn1ccnc1CN2CCC3(CC2)CCN(c4ccc(cc4)c5ccccc5)C3=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cn1ccnc1CN2CCC3(CC2)CCN(C3=O)c4ccc(cc4)c5ccccc5
InChI	InChI	1.03	InChI=1S/C25H28N4O/c1-27-18-14-26-23(27)19-28-15-11-25(12-16-28)13-17-29(24(25)30)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-10,14,18H,11-13,15-17,19H2,1H3
InChIKey	InChI	1.03	QFZKAEGCEQQJEP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2443213
PubChem	71748680
ChEMBL	CHEMBL2443213

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.