2S6

4-(3-{4-[(R)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile

Created:	2014-01-17
Last modified:	2014-03-05

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1 entries where 2S6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	1
Bond Count	68
Aromatic Bond Count	12

2D diagram of 2S6

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Chemical Component Summary
Name	4-(3-{4-[(R)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile
Systematic Name (OpenEye OEToolkits)	4-[3-[4-[(R)-cyclopentyl-oxidanyl-phenyl-methyl]piperidin-1-yl]propoxy]benzenecarbonitrile
Formula	C₂₇ H₃₄ N₂ O₂
Molecular Weight	418.571
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc4ccc(OCCCN1CCC(CC1)C(O)(c2ccccc2)C3CCCC3)cc4
SMILES	CACTVS	3.385	O[C](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccc4
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O
Canonical SMILES	CACTVS	3.385	O[C@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccc4
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)[C@@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O
InChI	InChI	1.03	InChI=1S/C27H34N2O2/c28-21-22-11-13-26(14-12-22)31-20-6-17-29-18-15-25(16-19-29)27(30,24-9-4-5-10-24)23-7-2-1-3-8-23/h1-3,7-8,11-14,24-25,30H,4-6,9-10,15-20H2/t27-/m1/s1
InChIKey	InChI	1.03	QBITUTDDFZQXDO-HHHXNRCGSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3126187
PubChem	49791890
ChEMBL	CHEMBL3126187

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