Chemical Components in the PDB

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A8N : Summary

Code

A8N

One-letter code

X

Molecule name

N-9-(1',2',3',4'-TETRAHYDROACRIDINYL)-1,8-DIAMINOOCTANE

Synonyms

(9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM

Systematic names

ProgramVersionName
ACDLabs 10.04 9-[(8-ammoniooctyl)amino]-1,2,3,4-tetrahydroacridinium
OpenEye OEToolkits 1.5.0 8-(1,2,3,4-tetrahydroacridin-10-ium-9-ylamino)octylazanium

Formula

C21 H33 N3

Formal charge

2

Molecular weight

327.507 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 c2c1c(c3c([nH+]c1ccc2)CCCC3)NCCCCCCCC[NH3+]
SMILES CACTVS 3.341 [NH3+]CCCCCCCCNc1c2CCCCc2[nH+]c3ccccc13
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c3c([nH+]2)CCCC3)NCCCCCCCC[NH3+]
Canonical SMILES CACTVS 3.341 [NH3+]CCCCCCCCNc1c2CCCCc2[nH+]c3ccccc13
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c3c([nH+]2)CCCC3)NCCCCCCCC[NH3+]

IUPAC InChI

InChI=1S/C21H31N3/c22-15-9-3-1-2-4-10-16-23-21-17-11-5-7-13-19(17)24-20-14-8-6-12-18(20)21/h5,7,11,13H,1-4,6,8-10,12,14-16,22H2,(H,23,24)/p+2

IUPAC InChI key

LFBAUYQQFKFFCF-UHFFFAOYSA-P
A8N

wwPDB Information

Atom count

57 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-12-04

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned