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A1E : Summary

Code

A1E

One-letter code

X

Molecule name

(5R)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)DECYL]AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (5R)-5-{[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]amino}-5,6,7,8-tetrahydroquinolin-2(1H)-one
OpenEye OEToolkits 1.5.0 (5R)-5-[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one

Formula

C32 H44 N4 O

Formal charge

0

Molecular weight

500.718 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C=CC2=C(N1)CCCC2NCCCCCCCCCCNc3c5ccccc5nc4c3CCCC4
SMILES CACTVS 3.341 O=C1NC2=C(C=C1)[CH](CCC2)NCCCCCCCCCCNc3c4CCCCc4nc5ccccc35
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCCCCNC4CCCC5=C4C=CC(=O)N5
Canonical SMILES CACTVS 3.341 O=C1NC2=C(C=C1)[C@@H](CCC2)NCCCCCCCCCCNc3c4CCCCc4nc5ccccc35
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCCCCN[C@@H]4CCCC5=C4C=CC(=O)N5

IUPAC InChI

InChI=1S/C32H44N4O/c37-31-21-20-24-27(18-13-19-28(24)36-31)33-22-11-5-3-1-2-4-6-12-23-34-32-25-14-7-9-16-29(25)35-30-17-10-8-15-26(30)32/h7,9,14,16,20-21,27,33H,1-6,8,10-13,15,17-19,22-23H2,(H,34,35)(H,36,37)/t27-/m1/s1

IUPAC InChI key

ROTFGKJJMRTWBD-HHHXNRCGSA-N
A1E

wwPDB Information

Atom count

81 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-04-29

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned