Chemical Components in the PDB

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AEL : Summary

Code

AEL

One-letter code

X

Molecule name

2-{2-[5-methyl-1-(pyridin-4-yl)-1H-benzimidazol-2-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{2-[5-methyl-1-(pyridin-4-yl)-1H-benzimidazol-2-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
OpenEye OEToolkits 2.0.6 2-[2-(5-methyl-1-pyridin-4-yl-benzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione

Formula

C27 H20 N4 O2

Formal charge

0

Molecular weight

432.473 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2(N(C(=O)c1c3c(ccc1)cccc23)CCc5n(c4ccc(C)cc4n5)c6ccncc6)=O
SMILES CACTVS 3.385 Cc1ccc2n(c3ccncc3)c(CCN4C(=O)c5cccc6cccc(C4=O)c56)nc2c1
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c1)nc(n2c3ccncc3)CCN4C(=O)c5cccc6c5c(ccc6)C4=O
Canonical SMILES CACTVS 3.385 Cc1ccc2n(c3ccncc3)c(CCN4C(=O)c5cccc6cccc(C4=O)c56)nc2c1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c1)nc(n2c3ccncc3)CCN4C(=O)c5cccc6c5c(ccc6)C4=O

IUPAC InChI

InChI=1S/C27H20N4O2/c1-17-8-9-23-22(16-17)29-24(31(23)19-10-13-28-14-11-19)12-15-30-26(32)20-6-2-4-18-5-3-7-21(25(18)20)27(30)33/h2-11,13-14,16H,12,15H2,1H3

IUPAC InChI key

VFDVYUMIEWOVJX-UHFFFAOYSA-N
AEL

wwPDB Information

Atom count

53 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-31

Last modified at

2019-04-05

Status

Released

Obsoleted

Not Assigned