Chemical Components in the PDB

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2S7 : Summary

Code

2S7

One-letter code

X

Molecule name

4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzonitrile
OpenEye OEToolkits 1.7.6 4-[3-[4-[(S)-cyclopentyl-oxidanyl-pyridin-2-yl-methyl]piperidin-1-yl]propoxy]benzenecarbonitrile

Formula

C26 H33 N3 O2

Formal charge

0

Molecular weight

419.559 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc4ccc(OCCCN1CCC(CC1)C(O)(c2ncccc2)C3CCCC3)cc4
SMILES CACTVS 3.385 O[C](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccn4
SMILES OpenEye OEToolkits 1.7.6 c1ccnc(c1)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O
Canonical SMILES CACTVS 3.385 O[C@@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccn4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccnc(c1)[C@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O

IUPAC InChI

InChI=1S/C26H33N3O2/c27-20-21-9-11-24(12-10-21)31-19-5-16-29-17-13-23(14-18-29)26(30,22-6-1-2-7-22)25-8-3-4-15-28-25/h3-4,8-12,15,22-23,30H,1-2,5-7,13-14,16-19H2/t26-/m0/s1

IUPAC InChI key

CXFJNJZPBYIKCK-SANMLTNESA-N
2S7

wwPDB Information

Atom count

64 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-16

Last modified at

2014-02-28

Status

Released

Obsoleted

Not Assigned