Chemical Components in the PDB

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2S9 : Summary

Code

2S9

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C27 H33 F N2 O2

Formal charge

0

Molecular weight

436.562 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cccc(c1)C(O)(C3CCN(CCCOc2ccc(C#N)cc2)CC3)C4CCCC4
SMILES CACTVS 3.385 O[C](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4cccc(F)c4
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)F)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O
Canonical SMILES CACTVS 3.385 O[C@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4cccc(F)c4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)F)[C@@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O

IUPAC InChI

InChI=1S/C27H33FN2O2/c28-25-8-3-7-24(19-25)27(31,22-5-1-2-6-22)23-13-16-30(17-14-23)15-4-18-32-26-11-9-21(20-29)10-12-26/h3,7-12,19,22-23,31H,1-2,4-6,13-18H2/t27-/m1/s1

IUPAC InChI key

FTSMDZBUBLYVKI-HHHXNRCGSA-N
2S9

wwPDB Information

Atom count

65 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-16

Last modified at

2014-02-28

Status

Released

Obsoleted

Not Assigned