I66

ethyl 5-hydroxy-2-phenyl-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carboxylate

Created:	2014-01-17
Last modified:	2017-07-05

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1 entries where I66 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	16

2D diagram of I66

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Chemical Component Summary
Name	ethyl 5-hydroxy-2-phenyl-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carboxylate
Systematic Name (OpenEye OEToolkits)	ethyl 5-oxidanyl-2-phenyl-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carboxylate
Formula	C₂₂ H₂₃ N O₄
Molecular Weight	365.422
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC)c1c3c(c(O)ccc3oc1c2ccccc2)CN4CCCC4
SMILES	CACTVS	3.385	CCOC(=O)c1c(oc2ccc(O)c(CN3CCCC3)c12)c4ccccc4
SMILES	OpenEye OEToolkits	1.7.6	CCOC(=O)c1c2c(ccc(c2CN3CCCC3)O)oc1c4ccccc4
Canonical SMILES	CACTVS	3.385	CCOC(=O)c1c(oc2ccc(O)c(CN3CCCC3)c12)c4ccccc4
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCOC(=O)c1c2c(ccc(c2CN3CCCC3)O)oc1c4ccccc4
InChI	InChI	1.03	InChI=1S/C22H23NO4/c1-2-26-22(25)20-19-16(14-23-12-6-7-13-23)17(24)10-11-18(19)27-21(20)15-8-4-3-5-9-15/h3-5,8-11,24H,2,6-7,12-14H2,1H3
InChIKey	InChI	1.03	VIMMVCAKDVTEMS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	16419538, 2129848
ChEMBL	CHEMBL1586798

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.