IR5

1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone

Created:	2013-01-16
Last modified:	2013-01-18

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1 entries where IR5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	22

2D diagram of IR5

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Chemical Component Summary
Name	1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone
Systematic Name (OpenEye OEToolkits)	1-[1-[2-(hydroxymethyl)phenyl]-7-phenoxy-indolizin-3-yl]ethanone
Formula	C₂₃ H₁₉ N O₃
Molecular Weight	357.402
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c2cc(c3cc(Oc1ccccc1)ccn23)c4ccccc4CO)C
SMILES	CACTVS	3.370	CC(=O)c1cc(c2cc(Oc3ccccc3)ccn12)c4ccccc4CO
SMILES	OpenEye OEToolkits	1.7.6	CC(=O)c1cc(c2n1ccc(c2)Oc3ccccc3)c4ccccc4CO
Canonical SMILES	CACTVS	3.370	CC(=O)c1cc(c2cc(Oc3ccccc3)ccn12)c4ccccc4CO
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(=O)c1cc(c2n1ccc(c2)Oc3ccccc3)c4ccccc4CO
InChI	InChI	1.03	InChI=1S/C23H19NO3/c1-16(26)22-14-21(20-10-6-5-7-17(20)15-25)23-13-19(11-12-24(22)23)27-18-8-3-2-4-9-18/h2-14,25H,15H2,1H3
InChIKey	InChI	1.03	AHWAKNWAECVAHU-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3770493
PubChem	70680608
ChEMBL	CHEMBL3770493

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.