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AEU : Summary

Code

AEU

One-letter code

X

Molecule name

N-[(3-phenoxyphenyl)methyl]-9H-beta-carbolin-3-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3-phenoxyphenyl)methyl]-9H-beta-carbolin-3-amine
OpenEye OEToolkits 2.0.6 ~{N}-[(3-phenoxyphenyl)methyl]-9~{H}-pyrido[3,4-b]indol-3-amine

Formula

C24 H19 N3 O

Formal charge

0

Molecular weight

365.427 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c5c(cc(n1)NCc2cccc(c2)Oc3ccccc3)c4ccccc4n5
SMILES CACTVS 3.385 C(Nc1cc2c([nH]c3ccccc23)cn1)c4cccc(Oc5ccccc5)c4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)Oc2cccc(c2)CNc3cc4c5ccccc5[nH]c4cn3
Canonical SMILES CACTVS 3.385 C(Nc1cc2c([nH]c3ccccc23)cn1)c4cccc(Oc5ccccc5)c4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)Oc2cccc(c2)CNc3cc4c5ccccc5[nH]c4cn3

IUPAC InChI

InChI=1S/C24H19N3O/c1-2-8-18(9-3-1)28-19-10-6-7-17(13-19)15-25-24-14-21-20-11-4-5-12-22(20)27-23(21)16-26-24/h1-14,16,27H,15H2,(H,25,26)

IUPAC InChI key

DMCDUELFWCRWHE-UHFFFAOYSA-N
AEU

wwPDB Information

Atom count

47 (28 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

2021-06-18

Status

Released

Obsoleted

Not Assigned