Chemical Components in the PDB

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2S6 : Summary

Code

2S6

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(3-{4-[(R)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile
OpenEye OEToolkits 1.7.6 4-[3-[4-[(R)-cyclopentyl-oxidanyl-phenyl-methyl]piperidin-1-yl]propoxy]benzenecarbonitrile

Formula

C27 H34 N2 O2

Formal charge

0

Molecular weight

418.571 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

QBITUTDDFZQXDO-HHHXNRCGSA-N
2S6

wwPDB Information

Atom count

65 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-17

Last modified at

2014-02-28

Status

Released

Obsoleted

Not Assigned