Chemical Components in the PDB

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AA7 : Summary

Code

AA7

One-letter code

X

Molecule name

N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLHEPTANE-1,7-DIAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N'-di-1,2,3,4-tetrahydroacridin-9-ylheptane-1,7-diamine
OpenEye OEToolkits 1.5.0 N,N'-bis(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine

Formula

C33 H40 N4

Formal charge

0

Molecular weight

492.698 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1c(cccc1)c(c3c2CCCC3)NCCCCCCCNc4c6c(nc5c4CCCC5)cccc6
SMILES CACTVS 3.341 C(CCCNc1c2CCCCc2nc3ccccc13)CCCNc4c5CCCCc5nc6ccccc46
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCNc4c5ccccc5nc6c4CCCC6
Canonical SMILES CACTVS 3.341 C(CCCNc1c2CCCCc2nc3ccccc13)CCCNc4c5CCCCc5nc6ccccc46
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCNc4c5ccccc5nc6c4CCCC6

IUPAC InChI

InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)

IUPAC InChI key

ITZOKHKOFJOBFS-UHFFFAOYSA-N
AA7

wwPDB Information

Atom count

77 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-04-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned