QEL

4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol

Created:	2011-01-28
Last modified:	2020-10-21

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4 entries where QEL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	2
Bond Count	53
Aromatic Bond Count	12

2D diagram of QEL

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Chemical Component Summary
Name	4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol
Synonyms	Ifenprodil
Systematic Name (OpenEye OEToolkits)	4-[(2S)-1-hydroxy-2-[4-(phenylmethyl)piperidin-1-yl]propyl]phenol
Formula	C₂₁ H₂₇ N O₂
Molecular Weight	325.445
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(c1ccc(O)cc1)C(N2CCC(CC2)Cc3ccccc3)C
SMILES	CACTVS	3.370	C[CH]([CH](O)c1ccc(O)cc1)N2CC[CH](CC2)Cc3ccccc3
SMILES	OpenEye OEToolkits	1.7.0	CC(C(c1ccc(cc1)O)O)N2CCC(CC2)Cc3ccccc3
Canonical SMILES	CACTVS	3.370	C[C@@H]([C@H](O)c1ccc(O)cc1)N2CC[C@@H](CC2)Cc3ccccc3
Canonical SMILES	OpenEye OEToolkits	1.7.0	C[C@@H](C(c1ccc(cc1)O)O)N2CCC(CC2)Cc3ccccc3
InChI	InChI	1.03	InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/t16-,21-/m0/s1
InChIKey	InChI	1.03	UYNVMODNBIQBMV-KKSFZXQISA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL49623
PubChem	6604117
ChEMBL	CHEMBL49623

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.