29X

5-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-1H-isoindol-1-one

Created:	2013-09-16
Last modified:	2014-01-22

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1 entries where 29X is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	2
Bond Count	47
Aromatic Bond Count	12

2D diagram of 29X

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Chemical Component Summary
Name	5-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-1H-isoindol-1-one
Systematic Name (OpenEye OEToolkits)	5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]isoindol-1-one
Formula	C₂₀ H₁₉ F N₂ O₂
Molecular Weight	338.375
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1)C4CCNCC4COc3cc2C=NC(=O)c2cc3
SMILES	CACTVS	3.385	Fc1ccc(cc1)[CH]2CCNC[CH]2COc3ccc4C(=O)N=Cc4c3
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1C2CCNCC2COc3ccc4c(c3)C=NC4=O)F
Canonical SMILES	CACTVS	3.385	Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4C(=O)N=Cc4c3
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)C=NC4=O)F
InChI	InChI	1.03	InChI=1S/C20H19FN2O2/c21-16-3-1-13(2-4-16)18-7-8-22-10-15(18)12-25-17-5-6-19-14(9-17)11-23-20(19)24/h1-6,9,11,15,18,22H,7-8,10,12H2/t15-,18-/m0/s1
InChIKey	InChI	1.03	SVALMNHLKNCREX-YJBOKZPZSA-N

Related Resource References

Resource Name	Reference
PubChem	72706110

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.