5FW

ISOPRENALINE

Created:	2010-11-30
Last modified:	2011-06-04

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9 entries where 5FW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	1
Bond Count	32
Aromatic Bond Count	6

2D diagram of 5FW

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Chemical Component Summary
Name	ISOPRENALINE
Systematic Name (OpenEye OEToolkits)	4-[(1R)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol
Formula	C₁₁ H₁₇ N O₃
Molecular Weight	211.258
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	CC(C)NC[CH](O)c1ccc(O)c(O)c1
SMILES	OpenEye OEToolkits	1.6.1	CC(C)NCC(c1ccc(c(c1)O)O)O
Canonical SMILES	CACTVS	3.352	CC(C)NC[C@H](O)c1ccc(O)c(O)c1
Canonical SMILES	OpenEye OEToolkits	1.6.1	CC(C)NC[C@@H](c1ccc(c(c1)O)O)O
InChI	InChI	1.03	InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1
InChIKey	InChI	1.03	JWZZKOKVBUJMES-NSHDSACASA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1160723
PubChem	443372
ChEMBL	CHEMBL1160723
ChEBI	CHEBI:6257
CCDC/CSD	VAVREP

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.