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N8T : Summary

Code

N8T

One-letter code

X

Molecule name

N-[8-(1,2,3,4-TETRAHYDROACRIDIN-9-YLTHIO)OCTYL]-1,2,3,4-TETRAHYDROACRIDIN-9-AMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[8-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)octyl]-1,2,3,4-tetrahydroacridin-9-amine
OpenEye OEToolkits 1.5.0 N-[8-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)octyl]-1,2,3,4-tetrahydroacridin-9-amine

Formula

C34 H41 N3 S

Formal charge

0

Molecular weight

523.774 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1c(cccc1)c(c3c2CCCC3)NCCCCCCCCSc4c6c(nc5c4CCCC5)cccc6
SMILES CACTVS 3.341 C(CCCCSc1c2CCCCc2nc3ccccc13)CCCNc4c5CCCCc5nc6ccccc46
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCCSc4c5ccccc5nc6c4CCCC6
Canonical SMILES CACTVS 3.341 C(CCCCSc1c2CCCCc2nc3ccccc13)CCCNc4c5CCCCc5nc6ccccc46
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCCSc4c5ccccc5nc6c4CCCC6

IUPAC InChI

InChI=1S/C34H41N3S/c1(3-13-23-35-33-25-15-5-9-19-29(25)36-30-20-10-6-16-26(30)33)2-4-14-24-38-34-27-17-7-11-21-31(27)37-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,36)

IUPAC InChI key

COEYCPFFRLYNSC-UHFFFAOYSA-N
N8T

wwPDB Information

Atom count

79 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-02-08

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned