Chemical Components in the PDB

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32Z : Summary

Code

32Z

One-letter code

X

Molecule name

5-[4-(piperidin-1-yl)butoxy]-3,4-dihydroisoquinolin-1(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[4-(piperidin-1-yl)butoxy]-3,4-dihydroisoquinolin-1(2H)-one
OpenEye OEToolkits 1.9.2 5-(4-piperidin-1-ylbutoxy)-3,4-dihydro-2H-isoquinolin-1-one

Formula

C18 H26 N2 O2

Formal charge

0

Molecular weight

302.411 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3c2cccc(OCCCCN1CCCCC1)c2CCN3
SMILES CACTVS 3.385 O=C1NCCc2c(OCCCCN3CCCCC3)cccc12
SMILES OpenEye OEToolkits 1.9.2 c1cc2c(c(c1)OCCCCN3CCCCC3)CCNC2=O
Canonical SMILES CACTVS 3.385 O=C1NCCc2c(OCCCCN3CCCCC3)cccc12
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc2c(c(c1)OCCCCN3CCCCC3)CCNC2=O

IUPAC InChI

InChI=1S/C18H26N2O2/c21-18-16-7-6-8-17(15(16)9-10-19-18)22-14-5-4-13-20-11-2-1-3-12-20/h6-8H,1-5,9-14H2,(H,19,21)

IUPAC InChI key

RVOUDNBEIXGHJY-UHFFFAOYSA-N
32Z

wwPDB Information

Atom count

48 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-05

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned