Chemical Components in the PDB

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5PK : Summary

Code

5PK

One-letter code

X

Molecule name

(1~{R})-1-cyclohexyl-2-[(5~{S})-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 (1~{R})-1-cyclohexyl-2-[(5~{S})-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol

Formula

C18 H22 N2 O

Formal charge

0

Molecular weight

282.38 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH](C[CH]1n2cncc2c3ccccc13)C4CCCCC4
SMILES OpenEye OEToolkits 2.0.4 c1ccc2c(c1)-c3cncn3C2CC(C4CCCCC4)O
Canonical SMILES CACTVS 3.385 O[C@H](C[C@@H]1n2cncc2c3ccccc13)C4CCCCC4
Canonical SMILES OpenEye OEToolkits 2.0.4 c1ccc2c(c1)-c3cncn3[C@H]2C[C@H](C4CCCCC4)O

IUPAC InChI

InChI=1S/C18H22N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2/t16-,18+/m0/s1

IUPAC InChI key

YTRRAUACYORZLX-FUHWJXTLSA-N
5PK

wwPDB Information

Atom count

43 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-04

Last modified at

2015-12-18

Status

Released

Obsoleted

Not Assigned