Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

GYY : Summary

Code

GYY

One-letter code

X

Molecule name

N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2-(naphthalen-1-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2-(naphthalen-1-yl)acetamide
OpenEye OEToolkits 2.0.6 ~{N}-[3-[4-(3-azanylpropylamino)butylamino]propyl]-2-naphthalen-1-yl-ethanamide

Formula

C22 H34 N4 O

Formal charge

0

Molecular weight

370.532 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc2ccccc2c(c1)CC(=O)NCCCNCCCCNCCCN
SMILES CACTVS 3.385 NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)cccc2CC(=O)NCCCNCCCCNCCCN
Canonical SMILES CACTVS 3.385 NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)cccc2CC(=O)NCCCNCCCCNCCCN

IUPAC InChI

InChI=1S/C22H34N4O/c23-12-6-15-24-13-3-4-14-25-16-7-17-26-22(27)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,8-11,24-25H,3-4,6-7,12-18,23H2,(H,26,27)

IUPAC InChI key

ZUINPPQIQARTKX-UHFFFAOYSA-N
GYY

wwPDB Information

Atom count

61 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-05

Last modified at

2018-08-17

Status

Released

Obsoleted

Not Assigned